 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.11.12  22:10:32
 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  0.460-   2 0.80
   2  0.500  0.500  0.540-   1 0.80
 

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  0.460000000
     0.500000000  0.500000000  0.540000000

  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  0.46000000
   0.50000000  0.50000000  0.54000000
 
 position of ions in cartesian coordinates  (Angst):
   5.00000000  5.00000000  4.60000000
   5.00000000  5.00000000  5.40000000
 


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


 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      0.0010: real time      0.0010


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




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


    POTLOK:  cpu time      0.0960: real time      0.0961
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.2909: real time      0.2910
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4354: real time      0.4355

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1558353E+01  (-0.5162274E+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  =         9.84792309
  -Hartree energ DENC   =       -20.33514095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672466
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.23708503
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.55835263 eV

  energy without entropy =        1.55835263  energy(sigma->0) =        1.55835263


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




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


     EDDAV:  cpu time      0.0307: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0307: real time      0.0309

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8326944E+01  (-0.8294107E+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  =         9.84792309
  -Hartree energ DENC   =       -20.33514095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672466
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.56402897
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76859131 eV

  energy without entropy =       -6.76859131  energy(sigma->0) =       -6.76859131


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




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


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

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.5455652E+00  (-0.5455343E+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  =         9.84792309
  -Hartree energ DENC   =       -20.33514095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672466
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.10959413
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.31415647 eV

  energy without entropy =       -7.31415647  energy(sigma->0) =       -7.31415647


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




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


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

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4210276E-03  (-0.4210273E-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  =         9.84792309
  -Hartree energ DENC   =       -20.33514095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672466
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.11001516
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.31457750 eV

  energy without entropy =       -7.31457750  energy(sigma->0) =       -7.31457750


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




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


     EDDAV:  cpu time      0.0350: real time      0.0350
       DOS:  cpu time      0.0000: real time      0.0000
    CHARGE:  cpu time      0.1595: real time      0.1595
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.2913: real time      0.2914

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1893803E-05  (-0.1893802E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0437222 magnetization 

 Broyden mixing:
  rms(total) = 0.40531E+00    rms(broyden)= 0.40527E+00
  rms(prec ) = 0.52519E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -20.33514095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672466
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.11001705
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.31457939 eV

  energy without entropy =       -7.31457939  energy(sigma->0) =       -7.31457939


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




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


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0353: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1108: real time      0.1108
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3601: real time      0.3602

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3744576E+00  (-0.1873117E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0421193 magnetization 

 Broyden mixing:
  rms(total) = 0.22262E+00    rms(broyden)= 0.22262E+00
  rms(prec ) = 0.29397E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1937
  2.1937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -22.59714187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.63980273
  PAW double counting   =         9.77738022       -9.80707433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -23.78469805
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.94012178 eV

  energy without entropy =       -6.94012178  energy(sigma->0) =       -6.94012178


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




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


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    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) : 0.2108068E+00  (-0.4541058E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0395869 magnetization 

 Broyden mixing:
  rms(total) = 0.27150E-01    rms(broyden)= 0.27134E-01
  rms(prec ) = 0.38241E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5603
  2.5603  2.5603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.08967209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.14770980
  PAW double counting   =        20.39994895      -20.44852656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.57038459
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72931497 eV

  energy without entropy =       -6.72931497  energy(sigma->0) =       -6.72931497


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




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


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1033
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2767827E-02  (-0.5237935E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0397050 magnetization 

 Broyden mixing:
  rms(total) = 0.21630E-01    rms(broyden)= 0.21629E-01
  rms(prec ) = 0.30367E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0172
  0.9092  2.8230  2.3194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.01776995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.12461916
  PAW double counting   =        19.22901833      -19.27210675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.62745311
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73208280 eV

  energy without entropy =       -6.73208280  energy(sigma->0) =       -6.73208280


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




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


    POTLOK:  cpu time      0.0498: real time      0.0499
    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      0.1018: real time      0.1018
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3252: real time      0.3253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3616439E-02  (-0.4469526E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394715 magnetization 

 Broyden mixing:
  rms(total) = 0.36291E-02    rms(broyden)= 0.36271E-02
  rms(prec ) = 0.83696E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5601
  0.9731  3.7405  3.2472  2.2796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.43286874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18111752
  PAW double counting   =        20.37083010      -20.41553901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.26361574
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72846636 eV

  energy without entropy =       -6.72846636  energy(sigma->0) =       -6.72846636


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




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


    POTLOK:  cpu time      0.0494: real time      0.0495
    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      0.1044: real time      0.1044
    MIXING:  cpu time      0.1002: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time      0.3289: real time      0.3290

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2632059E-02  (-0.9481373E-04)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394153 magnetization 

 Broyden mixing:
  rms(total) = 0.29102E-02    rms(broyden)= 0.29098E-02
  rms(prec ) = 0.40985E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2388
  4.3720  2.6770  2.3212  0.9119  0.9119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.56982502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.19146760
  PAW double counting   =        20.25905636      -20.30449580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.13891108
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73109842 eV

  energy without entropy =       -6.73109842  energy(sigma->0) =       -6.73109842


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




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


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0353: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.1004: real time      0.1005
    --------------------------------------------
      LOOP:  cpu time      0.3376: real time      0.3378

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2521885E-03  (-0.9416171E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394026 magnetization 

 Broyden mixing:
  rms(total) = 0.16971E-02    rms(broyden)= 0.16970E-02
  rms(prec ) = 0.30902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7266
  5.5639  3.8333  2.7538  2.2184  0.9952  0.9952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.58108444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.19242417
  PAW double counting   =        20.29313452      -20.33834650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.12908789
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73135061 eV

  energy without entropy =       -6.73135061  energy(sigma->0) =       -6.73135061


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1013: real time      0.1014
    MIXING:  cpu time      0.1014: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time      0.3282: real time      0.3282

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1812960E-02  (-0.4639326E-04)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394187 magnetization 

 Broyden mixing:
  rms(total) = 0.99399E-03    rms(broyden)= 0.99398E-03
  rms(prec ) = 0.13630E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5913
  5.5270  3.9216  1.0272  0.9845  2.2432  2.2432  2.1926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.54562122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18522901
  PAW double counting   =        20.25433722      -20.29918309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.15953502
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73316357 eV

  energy without entropy =       -6.73316357  energy(sigma->0) =       -6.73316357


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




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


    POTLOK:  cpu time      0.0496: real time      0.0496
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0353: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1008: real time      0.1008
    MIXING:  cpu time      0.1018: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time      0.3360: real time      0.3361

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1968200E-03  (-0.1404563E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.10077E-02    rms(broyden)= 0.10077E-02
  rms(prec ) = 0.11851E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7924
  7.0701  4.3432  3.1912  2.5743  2.1911  1.0168  1.0168  0.9361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.55756184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18659542
  PAW double counting   =        20.25504829      -20.30017668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14887510
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73336039 eV

  energy without entropy =       -6.73336039  energy(sigma->0) =       -6.73336039


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




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


    POTLOK:  cpu time      0.0493: real time      0.0494
    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      0.1019: real time      0.1020
    MIXING:  cpu time      0.1027: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time      0.3281: real time      0.3284

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9319068E-04  (-0.8153601E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394096 magnetization 

 Broyden mixing:
  rms(total) = 0.18817E-03    rms(broyden)= 0.18817E-03
  rms(prec ) = 0.26589E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0241
  8.1526  4.9009  3.8317  2.1627  2.5687  2.5687  1.0447  0.9936  0.9936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.55916751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18661610
  PAW double counting   =        20.25890323      -20.30391459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14750032
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73345358 eV

  energy without entropy =       -6.73345358  energy(sigma->0) =       -6.73345358


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




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


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0352: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1022: real time      0.1022
    MIXING:  cpu time      0.1031: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time      0.3392: real time      0.3392

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2934808E-04  (-0.1306510E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Broyden mixing:
  rms(total) = 0.95431E-04    rms(broyden)= 0.95430E-04
  rms(prec ) = 0.11488E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9337
  8.4429  5.2069  3.8252  3.0792  2.4378  2.1640  0.9870  0.9870  1.0402  1.1667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.55865044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18643390
  PAW double counting   =        20.25940066      -20.30440013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14787644
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348293 eV

  energy without entropy =       -6.73348293  energy(sigma->0) =       -6.73348293


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.1039: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time      0.3321: real time      0.3322

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3866649E-05  (-0.1864152E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.33919E-04    rms(broyden)= 0.33917E-04
  rms(prec ) = 0.46801E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9949
  8.6517  5.3253  4.0792  3.3322  2.7741  2.5601  2.1775  0.9968  0.9968  1.0322
  1.0182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.55744412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18625604
  PAW double counting   =        20.25883721      -20.30381929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14892615
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348679 eV

  energy without entropy =       -6.73348679  energy(sigma->0) =       -6.73348679


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




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


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1012: real time      0.1012
    MIXING:  cpu time      0.1044: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time      0.3300: real time      0.3302

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1796815E-05  (-0.6813465E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.22230E-04    rms(broyden)= 0.22229E-04
  rms(prec ) = 0.28386E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8599
  8.6597  5.3684  4.2930  3.3896  2.9458  2.4365  2.1534  1.1170  1.0259  0.9681
  0.9808  0.9808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.55822622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18637237
  PAW double counting   =        20.26019478      -20.30518314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14825590
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348859 eV

  energy without entropy =       -6.73348859  energy(sigma->0) =       -6.73348859


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1292867E-06  (-0.4840537E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.55791452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632789
  PAW double counting   =        20.25926048      -20.30424596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852613
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348872 eV

  energy without entropy =       -6.73348872  energy(sigma->0) =       -6.73348872


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3917     alpha+bet : -0.0552

 val. band max:      -10.0742630646   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723710798   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9018919848
 Fermi energy:        -9.9976505170

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1724      0.00000
      3       0.2100      0.00000
      4       0.9310      0.00000
      5       0.9310      0.00000
      6       1.3433      0.00000
      7       1.3736      0.00000
      8       1.3850      0.00000
      9       1.8532      0.00000
     10       2.2635      0.00000
     11       2.2635      0.00000
     12       2.6978      0.00000
     13       2.6978      0.00000
     14       2.7316      0.00000
     15       2.8487      0.00000
     16       2.8743      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007   0.000
 -4.033  -6.864   0.000  -0.015   0.000
  0.000   0.000  -0.341  -0.000   0.000
 -0.007  -0.015  -0.000  -0.325  -0.000
  0.000   0.000   0.000  -0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.000   0.322   0.000
 -0.406   0.059  -0.000  -0.047  -0.000
  0.000  -0.000   0.000   0.000   0.000
  0.322  -0.047   0.000   0.037   0.000
  0.000  -0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1408: real time      0.1408
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.1066: real time      0.1066
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73349    -2.73349    15.31490     0.00000     0.00000     0.00000
  Hartree     8.05337     8.05337    10.45117    -0.00000     0.00000    -0.00000
  E(xc)      -5.84691    -5.84691    -5.62192    -0.00000     0.00000    -0.00000
  Local     -14.92002   -14.92002   -28.71583     0.00000    -0.00000     0.00000
  n-local    -5.07557    -5.07557    -5.87258     0.00000    -0.00000     0.00000
  augment     0.25934     0.25934     0.20768     0.00000     0.00000     0.00000
  Kinetic    20.22760    20.22760    13.01753     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02594    -0.02594    -1.20929     0.00000     0.00000     0.00000
  in kB      -0.04156    -0.04156    -1.93750     0.00000     0.00000     0.00000
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.63 kB
  Total+kin.     0.012       0.021      -1.930      -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
 -----------------------------------------------------------------------------------------------
   0.263E-08 0.118E-07 0.195E+02   0.155E-19 -.545E-18 -.225E+02   0.988E-09 0.454E-08 0.442E+01   -.305E-08 -.147E-07 -.139E-05
   0.249E-08 0.118E-07 -.195E+02   -.977E-18 -.542E-18 0.225E+02   0.921E-09 0.439E-08 -.442E+01   -.316E-08 -.147E-07 0.352E-05
 -----------------------------------------------------------------------------------------------
   0.512E-08 0.236E-07 -.284E-05   -.962E-18 -.109E-17 0.000E+00   0.191E-08 0.893E-08 -.238E-06   -.622E-08 -.294E-07 0.214E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.00000      4.60000         0.000000      0.000000      1.475270
      5.00000      5.00000      5.40000         0.000000      0.000000     -1.475271
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348872 eV

  energy  without entropy=       -6.73348872  energy(sigma->0) =       -6.73348872
 


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


    POTLOK:  cpu time      0.1396: real time      0.1397


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


           RANDOM_SEED =            789202                0                0
           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0006: real time      0.0009

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733489  see above
  kinetic energy EKIN   =         0.010744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  124.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.722744 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0002: real time      0.0007
    WAVPRE:  cpu time      0.0861: real time      0.0861
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      5.6476: real time      5.6508


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




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


    POTLOK:  cpu time      0.0674: real time      0.0675
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1064: real time      0.1064
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3463: real time      0.3465

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1228376E-05  (-0.1457571E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.41236E-03    rms(broyden)= 0.40981E-03
  rms(prec ) = 0.46906E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792313
  -Hartree energ DENC   =       -26.55791397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632789
  PAW double counting   =        20.25933946      -20.30432526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852505
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348736 eV

  energy without entropy =       -6.73348736  energy(sigma->0) =       -6.73348736


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




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


    POTLOK:  cpu time      0.0506: 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      0.1256: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5714364E-06  (-0.4141265E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792313
  -Hartree energ DENC   =       -26.55789750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632526
  PAW double counting   =        20.25933665      -20.30432237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853954
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348793 eV

  energy without entropy =       -6.73348793  energy(sigma->0) =       -6.73348793


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3850     alpha+bet : -0.0552

 val. band max:      -10.0742697698   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1666664027   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9076033671
 Fermi energy:        -9.9976942790

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1667      0.00000
      3       0.2105      0.00000
      4       0.9331      0.00000
      5       0.9333      0.00000
      6       1.3507      0.00000
      7       1.3766      0.00000
      8       1.3955      0.00000
      9       1.8650      0.00000
     10       2.2734      0.00000
     11       2.2736      0.00000
     12       2.7013      0.00000
     13       2.7030      0.00000
     14       2.7374      0.00000
     15       2.8488      0.00000
     16       2.8681      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.000
 -4.033  -6.864   0.000  -0.015  -0.000
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.000
 -0.000  -0.000  -0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.000   0.322   0.002
 -0.406   0.059   0.000  -0.047  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.322  -0.047  -0.000   0.037   0.000
  0.002  -0.000  -0.000   0.000   0.000


------------------------ 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      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0112: real time      0.0112
    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      -2.73312    -2.73348    15.31452    -0.00006    -0.01250     0.08113
  Hartree     8.05343     8.05338    10.45113    -0.00001    -0.00165     0.01070
  E(xc)      -5.84690    -5.84691    -5.62192    -0.00000    -0.00019     0.00122
  Local     -14.92031   -14.92003   -28.71555     0.00004     0.00953    -0.06186
  n-local    -5.07559    -5.07558    -5.87257     0.00000     0.00056    -0.00364
  augment     0.25934     0.25934     0.20768     0.00000     0.00004    -0.00024
  Kinetic    20.22746    20.22761    13.01771     0.00002     0.00510    -0.03310
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02595    -0.02592    -1.20926     0.00000     0.00089    -0.00578
  in kB      -0.04158    -0.04153    -1.93744     0.00000     0.00142    -0.00926
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.037      -0.041      -1.937      -0.001       0.001      -0.009

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.883E-01 -.136E-01 0.195E+02   -.102E+00 0.156E-01 -.225E+02   0.204E-01 -.315E-02 0.442E+01   0.807E-04 -.124E-04 -.101E-04
   -.883E-01 0.136E-01 -.195E+02   0.102E+00 -.156E-01 0.225E+02   -.204E-01 0.315E-02 -.442E+01   -.807E-04 0.124E-04 0.911E-05
 -----------------------------------------------------------------------------------------------
   -.254E-07 0.106E-06 0.146E-05   0.000E+00 0.000E+00 0.000E+00   0.200E-07 0.275E-07 0.132E-06   0.739E-08 -.228E-07 -.984E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99819      5.00028      4.60000         0.007246     -0.001117      1.475286
      5.00181      4.99972      5.40000        -0.007246      0.001117     -1.475285
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348793 eV

  energy  without entropy=       -6.73348793  energy(sigma->0) =       -6.73348793
 d Force =-0.1060575E-05[-0.145E-04, 0.124E-04]  d Energy =-0.7862265E-06-0.274E-06
 d Force =-0.4109087E-07[ 0.188E-03,-0.188E-03]  d Ewald  =-0.4109111E-07 0.239E-12
 


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


    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  =        -6.733488  see above
  kinetic energy EKIN   =         0.001399
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.23 K)
  nose potential ES     =        -0.000201
  nose kinetic   EPS    =         0.000190
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732100 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.007 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      1.1376: real time      1.1392


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




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


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0479: real time      0.0480
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1127: real time      0.1128
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3514: real time      0.3515

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7505898E-06  (-0.1653627E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.64487E-04    rms(broyden)= 0.64109E-04
  rms(prec ) = 0.85182E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.55795755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633430
  PAW double counting   =        20.25953784      -20.30452433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848638
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348661 eV

  energy without entropy =       -6.73348661  energy(sigma->0) =       -6.73348661


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




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


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1297: real time      0.1298

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5110026E-06  (-0.9652616E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -26.55794223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633193
  PAW double counting   =        20.25946626      -20.30445252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850008
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348712 eV

  energy without entropy =       -6.73348712  energy(sigma->0) =       -6.73348712


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3851     alpha+bet : -0.0552

 val. band max:      -10.0742500377   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663182886   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9079317491
 Fermi energy:        -9.9976336346

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1663      0.00000
      3       0.2108      0.00000
      4       0.9335      0.00000
      5       0.9343      0.00000
      6       1.3481      0.00000
      7       1.3807      0.00000
      8       1.3941      0.00000
      9       1.8580      0.00000
     10       2.2726      0.00000
     11       2.2740      0.00000
     12       2.6882      0.00000
     13       2.7033      0.00000
     14       2.7505      0.00000
     15       2.8462      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
 -2.341  -4.033   0.000  -0.007  -0.000
 -4.033  -6.864   0.000  -0.015  -0.000
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.000
 -0.000  -0.000  -0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.000   0.322   0.003
 -0.406   0.059   0.000  -0.047  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.322  -0.047  -0.000   0.037   0.000
  0.003  -0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1414: real time      0.1415
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0848: real time      0.0848
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73200    -2.73345    15.31338    -0.00023    -0.02508     0.16283
  Hartree     8.05357     8.05337    10.45097    -0.00003    -0.00327     0.02125
  E(xc)      -5.84690    -5.84692    -5.62194    -0.00000    -0.00031     0.00202
  Local     -14.92115   -14.92004   -28.71466     0.00017     0.01906    -0.12373
  n-local    -5.07564    -5.07558    -5.87251     0.00001     0.00111    -0.00723
  augment     0.25933     0.25934     0.20768     0.00000     0.00007    -0.00047
  Kinetic    20.22700    20.22759    13.01815     0.00009     0.01009    -0.06552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02605    -0.02595    -1.20919     0.00001     0.00167    -0.01085
  in kB      -0.04173    -0.04158    -1.93734     0.00002     0.00268    -0.01739
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.037      -0.041      -1.937      -0.001       0.003      -0.017

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.177E+00 -.273E-01 0.195E+02   -.204E+00 0.314E-01 -.224E+02   0.401E-01 -.618E-02 0.442E+01   0.128E-04 -.196E-05 0.698E-05
   -.177E+00 0.273E-01 -.195E+02   0.204E+00 -.314E-01 0.224E+02   -.401E-01 0.618E-02 -.442E+01   -.129E-04 0.199E-05 -.551E-05
 -----------------------------------------------------------------------------------------------
   0.517E-07 -.405E-07 -.195E-05   0.000E+00 0.000E+00 0.000E+00   0.129E-07 -.121E-07 -.974E-07   -.641E-07 0.297E-07 0.147E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99637      5.00056      4.60002         0.013381     -0.002061      1.475210
      5.00363      4.99944      5.39998        -0.013381      0.002061     -1.475210
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348712 eV

  energy  without entropy=       -6.73348712  energy(sigma->0) =       -6.73348712
 d Force =-0.1054776E-05[-0.125E-04, 0.104E-04]  d Energy =-0.8110236E-06-0.244E-06
 d Force = 0.4228674E-07[ 0.191E-03,-0.191E-03]  d Ewald  = 0.4228530E-07 0.144E-11
 


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


    POTLOK:  cpu time      0.1414: real time      0.1415


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


           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  =        -6.733487  see above
  kinetic energy EKIN   =         0.001431
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.60 K)
  nose potential ES     =        -0.000805
  nose kinetic   EPS    =         0.000761
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732100 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      0.0901: real time      0.0901
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0109: real time      0.0110
     LOOP+:  cpu time      1.1634: real time      1.1650


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




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


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1133: real time      0.1134
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3547: real time      0.3548

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4389402E-06  (-0.1525968E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.42784E-03    rms(broyden)= 0.42523E-03
  rms(prec ) = 0.49016E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792299
  -Hartree energ DENC   =       -26.55791503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632864
  PAW double counting   =        20.25933703      -20.30432297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852326
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348617 eV

  energy without entropy =       -6.73348617  energy(sigma->0) =       -6.73348617


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




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


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5173145E-06  (-0.3968244E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792299
  -Hartree energ DENC   =       -26.55790479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632681
  PAW double counting   =        20.25940340      -20.30438920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853232
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348669 eV

  energy without entropy =       -6.73348669  energy(sigma->0) =       -6.73348669


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3863     alpha+bet : -0.0552

 val. band max:      -10.0742661612   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1672984791   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9069676821
 Fermi energy:        -9.9976575325

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1673      0.00000
      3       0.2106      0.00000
      4       0.9332      0.00000
      5       0.9338      0.00000
      6       1.3468      0.00000
      7       1.3796      0.00000
      8       1.3932      0.00000
      9       1.8560      0.00000
     10       2.2713      0.00000
     11       2.2727      0.00000
     12       2.6884      0.00000
     13       2.7023      0.00000
     14       2.7490      0.00000
     15       2.8443      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
 -2.341  -4.033   0.000  -0.007  -0.000
 -4.033  -6.864   0.000  -0.015  -0.000
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.000
 -0.000  -0.000  -0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.001   0.322   0.005
 -0.406   0.059   0.000  -0.047  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.322  -0.047  -0.000   0.037   0.001
  0.005  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1462: real time      0.1462
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0959: real time      0.0960
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73010    -2.73341    15.31143    -0.00052    -0.03786     0.24580
  Hartree     8.05383     8.05339    10.45072    -0.00007    -0.00496     0.03217
  E(xc)      -5.84687    -5.84691    -5.62197    -0.00001    -0.00050     0.00328
  Local     -14.92261   -14.92008   -28.71318     0.00039     0.02880    -0.18696
  n-local    -5.07573    -5.07558    -5.87243     0.00002     0.00169    -0.01095
  augment     0.25933     0.25934     0.20769     0.00000     0.00011    -0.00071
  Kinetic    20.22626    20.22759    13.01894     0.00021     0.01530    -0.09929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02615    -0.02593    -1.20905     0.00003     0.00257    -0.01666
  in kB      -0.04190    -0.04154    -1.93712     0.00005     0.00412    -0.02669
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.037      -0.041      -1.937      -0.001       0.004      -0.027

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.267E+00 -.412E-01 0.195E+02   -.308E+00 0.474E-01 -.224E+02   0.611E-01 -.940E-02 0.442E+01   0.786E-04 -.116E-04 -.663E-05
   -.267E+00 0.412E-01 -.195E+02   0.308E+00 -.474E-01 0.224E+02   -.611E-01 0.940E-02 -.442E+01   -.786E-04 0.117E-04 0.611E-05
 -----------------------------------------------------------------------------------------------
   0.450E-07 -.465E-07 0.694E-06   0.000E+00 0.000E+00 0.000E+00   0.245E-08 -.658E-08 0.992E-07   -.545E-07 0.509E-07 -.524E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99452      5.00084      4.60004         0.020830     -0.003208      1.475134
      5.00548      4.99916      5.39996        -0.020830      0.003208     -1.475134
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348669 eV

  energy  without entropy=       -6.73348669  energy(sigma->0) =       -6.73348669
 d Force =-0.1151474E-05[-0.153E-04, 0.130E-04]  d Energy =-0.4326283E-06-0.719E-06
 d Force = 0.9880543E-07[ 0.197E-03,-0.197E-03]  d Ewald  = 0.9880662E-07-0.119E-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  =        -6.733487  see above
  kinetic energy EKIN   =         0.001486
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.25 K)
  nose potential ES     =        -0.001810
  nose kinetic   EPS    =         0.001710
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732101 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      0.0862: real time      0.0862
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0098
     LOOP+:  cpu time      1.1550: real time      1.1564


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




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


    POTLOK:  cpu time      0.0682: real time      0.0682
    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      0.1050: real time      0.1050
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3437: real time      0.3438

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6744869E-06  (-0.1606527E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394104 magnetization 

 Broyden mixing:
  rms(total) = 0.41891E-03    rms(broyden)= 0.41569E-03
  rms(prec ) = 0.48941E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792285
  -Hartree energ DENC   =       -26.55793103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633142
  PAW double counting   =        20.25947058      -20.30445665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850910
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348550 eV

  energy without entropy =       -6.73348550  energy(sigma->0) =       -6.73348550


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




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


    POTLOK:  cpu time      0.0496: real time      0.0497
    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      0.1232: real time      0.1233

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6422974E-06  (-0.3921738E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394104 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792285
  -Hartree energ DENC   =       -26.55789444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632544
  PAW double counting   =        20.25950916      -20.30449489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854070
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348614 eV

  energy without entropy =       -6.73348614  energy(sigma->0) =       -6.73348614


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3866     alpha+bet : -0.0552

 val. band max:      -10.0742703498   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674618432   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9068085066
 Fermi energy:        -9.9976637616

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1675      0.00000
      3       0.2107      0.00000
      4       0.9332      0.00000
      5       0.9342      0.00000
      6       1.3465      0.00000
      7       1.3793      0.00000
      8       1.3926      0.00000
      9       1.8548      0.00000
     10       2.2705      0.00000
     11       2.2723      0.00000
     12       2.6861      0.00000
     13       2.7027      0.00000
     14       2.7515      0.00000
     15       2.8437      0.00000
     16       2.8733      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.000
 -4.033  -6.864   0.000  -0.015  -0.000
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.000
 -0.000  -0.000  -0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.001   0.322   0.006
 -0.406   0.059   0.000  -0.047  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.322  -0.047  -0.000   0.037   0.001
  0.006  -0.001  -0.000   0.001   0.000


------------------------ 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      0.0830: real time      0.0830
    FORHAR:  cpu time      0.0114: real time      0.0114
    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      -2.72736    -2.73334    15.30862    -0.00094    -0.05093     0.33064
  Hartree     8.05419     8.05339    10.45034    -0.00012    -0.00666     0.04324
  E(xc)      -5.84683    -5.84691    -5.62200    -0.00001    -0.00067     0.00434
  Local     -14.92472   -14.92013   -28.71103     0.00071     0.03873    -0.25142
  n-local    -5.07585    -5.07558    -5.87231     0.00004     0.00227    -0.01472
  augment     0.25932     0.25934     0.20770     0.00000     0.00015    -0.00096
  Kinetic    20.22515    20.22756    13.02007     0.00038     0.02055    -0.13341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02635    -0.02593    -1.20886     0.00006     0.00344    -0.02230
  in kB      -0.04222    -0.04154    -1.93681     0.00010     0.00551    -0.03572
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.037      -0.041      -1.937      -0.001       0.006      -0.036

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.360E+00 -.554E-01 0.195E+02   -.414E+00 0.637E-01 -.224E+02   0.820E-01 -.126E-01 0.442E+01   0.887E-04 -.135E-04 -.853E-05
   -.360E+00 0.554E-01 -.195E+02   0.414E+00 -.637E-01 0.224E+02   -.820E-01 0.126E-01 -.442E+01   -.887E-04 0.135E-04 0.825E-05
 -----------------------------------------------------------------------------------------------
   -.611E-09 -.249E-07 0.339E-06   0.000E+00 0.000E+00 0.000E+00   0.317E-08 -.415E-08 0.302E-07   0.744E-08 0.196E-07 -.277E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99263      5.00114      4.60007         0.027815     -0.004285      1.475014
      5.00737      4.99886      5.39993        -0.027815      0.004285     -1.475014
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348614 eV

  energy  without entropy=       -6.73348614  energy(sigma->0) =       -6.73348614
 d Force =-0.2400745E-05[-0.159E-04, 0.111E-04]  d Energy =-0.5495041E-06-0.185E-05
 d Force = 0.1426467E-06[ 0.206E-03,-0.206E-03]  d Ewald  = 0.1426484E-06-0.172E-11
 


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


    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  =        -6.733486  see above
  kinetic energy EKIN   =         0.001567
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.18 K)
  nose potential ES     =        -0.003216
  nose kinetic   EPS    =         0.003033
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732102 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      0.0935: real time      0.0935
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0111: real time      0.0112
     LOOP+:  cpu time      1.1418: real time      1.1432


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




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


    POTLOK:  cpu time      0.0691: real time      0.0692
    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      0.1079: real time      0.1080
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3465: real time      0.3466

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7751016E-06  (-0.1706678E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394102 magnetization 

 Broyden mixing:
  rms(total) = 0.43558E-03    rms(broyden)= 0.43229E-03
  rms(prec ) = 0.50937E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792266
  -Hartree energ DENC   =       -26.55792839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633135
  PAW double counting   =        20.25954863      -20.30453468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348472 eV

  energy without entropy =       -6.73348472  energy(sigma->0) =       -6.73348472


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




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


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1262: real time      0.1263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7432293E-06  (-0.4238922E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394102 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792266
  -Hartree energ DENC   =       -26.55787163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632217
  PAW double counting   =        20.25958094      -20.30456654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855950
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348547 eV

  energy without entropy =       -6.73348547  energy(sigma->0) =       -6.73348547


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3870     alpha+bet : -0.0552

 val. band max:      -10.0742797496   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1677364944   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9065432552
 Fermi energy:        -9.9976752026

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1677      0.00000
      3       0.2107      0.00000
      4       0.9332      0.00000
      5       0.9345      0.00000
      6       1.3463      0.00000
      7       1.3789      0.00000
      8       1.3920      0.00000
      9       1.8533      0.00000
     10       2.2695      0.00000
     11       2.2717      0.00000
     12       2.6836      0.00000
     13       2.7029      0.00000
     14       2.7540      0.00000
     15       2.8431      0.00000
     16       2.8730      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.000
 -4.033  -6.864   0.000  -0.015  -0.000
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.000
 -0.000  -0.000  -0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.001   0.322   0.008
 -0.406   0.059   0.000  -0.047  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.322  -0.047  -0.000   0.037   0.001
  0.008  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1427: real time      0.1427
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0960: real time      0.0960
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72368    -2.73326    15.30486    -0.00150    -0.06439     0.41805
  Hartree     8.05469     8.05341    10.44984    -0.00020    -0.00842     0.05464
  E(xc)      -5.84677    -5.84690    -5.62205    -0.00002    -0.00084     0.00545
  Local     -14.92753   -14.92020   -28.70816     0.00114     0.04896    -0.31784
  n-local    -5.07601    -5.07559    -5.87214     0.00007     0.00287    -0.01861
  augment     0.25930     0.25934     0.20771     0.00000     0.00019    -0.00121
  Kinetic    20.22368    20.22753    13.02158     0.00061     0.02597    -0.16857
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02659    -0.02592    -1.20861     0.00010     0.00433    -0.02809
  in kB      -0.04260    -0.04153    -1.93640     0.00016     0.00694    -0.04501
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.038      -0.041      -1.936      -0.001       0.007      -0.045

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.455E+00 -.700E-01 0.195E+02   -.523E+00 0.806E-01 -.224E+02   0.104E+00 -.160E-01 0.442E+01   0.907E-04 -.140E-04 -.145E-04
   -.455E+00 0.700E-01 -.195E+02   0.523E+00 -.806E-01 0.224E+02   -.104E+00 0.160E-01 -.442E+01   -.907E-04 0.140E-04 0.143E-04
 -----------------------------------------------------------------------------------------------
   0.652E-09 0.510E-08 0.193E-06   0.000E+00 0.000E+00 0.000E+00   -.109E-08 0.192E-08 0.251E-07   -.103E-07 0.640E-08 -.140E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99068      5.00144      4.60011         0.035033     -0.005399      1.474858
      5.00932      4.99856      5.39989        -0.035033      0.005399     -1.474858
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348547 eV

  energy  without entropy=       -6.73348547  energy(sigma->0) =       -6.73348547
 d Force =-0.2539503E-05[-0.170E-04, 0.119E-04]  d Energy =-0.6741697E-06-0.187E-05
 d Force = 0.1910019E-06[ 0.219E-03,-0.218E-03]  d Ewald  = 0.1910061E-06-0.418E-11
 


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


    POTLOK:  cpu time      0.1377: real time      0.1377


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733485  see above
  kinetic energy EKIN   =         0.001678
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.47 K)
  nose potential ES     =        -0.005021
  nose kinetic   EPS    =         0.004726
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732103 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      0.0839: real time      0.0839
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1430: real time      1.1446


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




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


    POTLOK:  cpu time      0.0675: real time      0.0675
    SETDIJ:  cpu time      0.0479: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3407: real time      0.3408

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6167407E-06  (-0.1841479E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Broyden mixing:
  rms(total) = 0.45332E-03    rms(broyden)= 0.44989E-03
  rms(prec ) = 0.53036E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792241
  -Hartree energ DENC   =       -26.55793419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633260
  PAW double counting   =        20.25968295      -20.30466904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850526
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348411 eV

  energy without entropy =       -6.73348411  energy(sigma->0) =       -6.73348411


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8372418E-06  (-0.4494863E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792241
  -Hartree energ DENC   =       -26.55788864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632496
  PAW double counting   =        20.25973841      -20.30472407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854444
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348494 eV

  energy without entropy =       -6.73348494  energy(sigma->0) =       -6.73348494


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3874     alpha+bet : -0.0552

 val. band max:      -10.0742722224   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680773199   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9061949025
 Fermi energy:        -9.9976697600

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1681      0.00000
      3       0.2107      0.00000
      4       0.9332      0.00000
      5       0.9347      0.00000
      6       1.3460      0.00000
      7       1.3784      0.00000
      8       1.3914      0.00000
      9       1.8519      0.00000
     10       2.2687      0.00000
     11       2.2713      0.00000
     12       2.6818      0.00000
     13       2.7029      0.00000
     14       2.7554      0.00000
     15       2.8424      0.00000
     16       2.8726      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.000
 -4.033  -6.864   0.000  -0.015  -0.000
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.000
 -0.000  -0.000  -0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.001   0.322   0.009
 -0.406   0.059   0.000  -0.047  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.322  -0.047  -0.000   0.037   0.001
  0.009  -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      0.0116: 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      0.0112: real time      0.0112
    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      -2.71896    -2.73314    15.30003    -0.00222    -0.07837     0.50880
  Hartree     8.05531     8.05342    10.44920    -0.00029    -0.01024     0.06647
  E(xc)      -5.84672    -5.84690    -5.62211    -0.00003    -0.00102     0.00659
  Local     -14.93114   -14.92029   -28.70446     0.00169     0.05958    -0.38680
  n-local    -5.07622    -5.07559    -5.87193     0.00010     0.00349    -0.02264
  augment     0.25928     0.25934     0.20773     0.00001     0.00023    -0.00147
  Kinetic    20.22179    20.22748    13.02351     0.00090     0.03159    -0.20507
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02691    -0.02593    -1.20829     0.00015     0.00525    -0.03410
  in kB      -0.04312    -0.04155    -1.93589     0.00024     0.00842    -0.05464
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.038      -0.041      -1.936      -0.001       0.008      -0.055

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.553E+00 -.853E-01 0.195E+02   -.637E+00 0.981E-01 -.224E+02   0.126E+00 -.194E-01 0.442E+01   0.939E-04 -.144E-04 -.110E-04
   -.553E+00 0.853E-01 -.195E+02   0.637E+00 -.981E-01 0.224E+02   -.126E+00 0.194E-01 -.442E+01   -.939E-04 0.144E-04 0.109E-04
 -----------------------------------------------------------------------------------------------
   -.944E-08 0.630E-08 0.136E-06   0.000E+00 0.000E+00 0.000E+00   -.229E-08 0.144E-08 0.181E-07   0.234E-08 0.134E-08 -.994E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98865      5.00175      4.60016         0.042526     -0.006556      1.474657
      5.01135      4.99825      5.39984        -0.042526      0.006556     -1.474657
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348494 eV

  energy  without entropy=       -6.73348494  energy(sigma->0) =       -6.73348494
 d Force =-0.2741043E-05[-0.183E-04, 0.128E-04]  d Energy =-0.5227282E-06-0.222E-05
 d Force = 0.2455823E-06[ 0.236E-03,-0.236E-03]  d Ewald  = 0.2455843E-06-0.200E-11
 


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


    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  =        -6.733485  see above
  kinetic energy EKIN   =         0.001825
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.17 K)
  nose potential ES     =        -0.007224
  nose kinetic   EPS    =         0.006780
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732104 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      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1239: real time      1.1255


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




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


    POTLOK:  cpu time      0.0673: real time      0.0674
    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      0.1040: real time      0.1040
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3413: real time      0.3414

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5738791E-06  (-0.2017390E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Broyden mixing:
  rms(total) = 0.47469E-03    rms(broyden)= 0.47110E-03
  rms(prec ) = 0.55533E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792211
  -Hartree energ DENC   =       -26.55793342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633271
  PAW double counting   =        20.25980668      -20.30479275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850528
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348353 eV

  energy without entropy =       -6.73348353  energy(sigma->0) =       -6.73348353


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




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


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9304161E-06  (-0.4887035E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792211
  -Hartree energ DENC   =       -26.55789858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632662
  PAW double counting   =        20.25989306      -20.30487876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853534
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348446 eV

  energy without entropy =       -6.73348446  energy(sigma->0) =       -6.73348446


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3878     alpha+bet : -0.0552

 val. band max:      -10.0742676695   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1683242726   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9059433969
 Fermi energy:        -9.9976665308

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1683      0.00000
      3       0.2106      0.00000
      4       0.9331      0.00000
      5       0.9349      0.00000
      6       1.3458      0.00000
      7       1.3779      0.00000
      8       1.3911      0.00000
      9       1.8507      0.00000
     10       2.2681      0.00000
     11       2.2712      0.00000
     12       2.6804      0.00000
     13       2.7028      0.00000
     14       2.7565      0.00000
     15       2.8419      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
 -2.341  -4.033   0.000  -0.007  -0.000
 -4.033  -6.864   0.000  -0.015  -0.000
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.001
 -0.000  -0.000  -0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.002   0.322   0.011
 -0.406   0.059   0.000  -0.047  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.322  -0.047  -0.000   0.037   0.001
  0.011  -0.002  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1370: real time      0.1370
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0112: real time      0.0112
    MIXING:  cpu time      0.0961: real time      0.0961
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71303    -2.73300    15.29395    -0.00313    -0.09299     0.60374
  Hartree     8.05611     8.05344    10.44839    -0.00041    -0.01215     0.07885
  E(xc)      -5.84664    -5.84690    -5.62219    -0.00004    -0.00120     0.00779
  Local     -14.93568   -14.92039   -28.69981     0.00238     0.07069    -0.45893
  n-local    -5.07648    -5.07560    -5.87166     0.00014     0.00414    -0.02686
  augment     0.25926     0.25934     0.20775     0.00001     0.00027    -0.00174
  Kinetic    20.21941    20.22743    13.02595     0.00126     0.03747    -0.24324
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02732    -0.02594    -1.20788     0.00021     0.00622    -0.04039
  in kB      -0.04377    -0.04156    -1.93524     0.00033     0.00997    -0.06471
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.038      -0.041      -1.935      -0.001       0.010      -0.065

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.657E+00 -.101E+00 0.195E+02   -.756E+00 0.116E+00 -.224E+02   0.149E+00 -.230E-01 0.442E+01   0.981E-04 -.150E-04 -.971E-05
   -.657E+00 0.101E+00 -.195E+02   0.756E+00 -.116E+00 0.224E+02   -.149E+00 0.230E-01 -.442E+01   -.981E-04 0.150E-04 0.963E-05
 -----------------------------------------------------------------------------------------------
   -.383E-08 0.535E-08 0.107E-06   0.000E+00 0.000E+00 0.000E+00   0.256E-09 0.101E-08 0.175E-07   0.139E-08 0.186E-08 -.768E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98653      5.00207      4.60023         0.050374     -0.007768      1.474405
      5.01347      4.99793      5.39977        -0.050374      0.007768     -1.474405
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348446 eV

  energy  without entropy=       -6.73348446  energy(sigma->0) =       -6.73348446
 d Force =-0.2985249E-05[-0.200E-04, 0.141E-04]  d Energy =-0.4807048E-06-0.250E-05
 d Force = 0.3084537E-06[ 0.259E-03,-0.258E-03]  d Ewald  = 0.3084586E-06-0.495E-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  =        -6.733484  see above
  kinetic energy EKIN   =         0.002015
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.38 K)
  nose potential ES     =        -0.009823
  nose kinetic   EPS    =         0.009187
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732106 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      1.1271: real time      1.1287


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




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


    POTLOK:  cpu time      0.0675: real time      0.0676
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3414: real time      0.3416

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6197300E-06  (-0.2244121E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394103 magnetization 

 Broyden mixing:
  rms(total) = 0.50085E-03    rms(broyden)= 0.49706E-03
  rms(prec ) = 0.58574E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792172
  -Hartree energ DENC   =       -26.55793426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633305
  PAW double counting   =        20.25997475      -20.30496082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850379
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348291 eV

  energy without entropy =       -6.73348291  energy(sigma->0) =       -6.73348291


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




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


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1107: real time      0.1107
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3319: real time      0.3319

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1032604E-05  (-0.5406990E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.33588E-03    rms(broyden)= 0.33549E-03
  rms(prec ) = 0.40010E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8266
  2.8266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792172
  -Hartree energ DENC   =       -26.55789645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632643
  PAW double counting   =        20.26008042      -20.30506607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853641
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348394 eV

  energy without entropy =       -6.73348394  energy(sigma->0) =       -6.73348394


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




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


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0273: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1112: real time      0.1112
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3342: real time      0.3343

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1340825E-05  (-0.4394113E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.34162E-04    rms(broyden)= 0.33896E-04
  rms(prec ) = 0.59150E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8657
  1.0134  2.7181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792172
  -Hartree energ DENC   =       -26.55793469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633207
  PAW double counting   =        20.26019817      -20.30518424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850474
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348529 eV

  energy without entropy =       -6.73348529  energy(sigma->0) =       -6.73348529


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6488899E-06  (-0.4588188E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792172
  -Hartree energ DENC   =       -26.55793037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633111
  PAW double counting   =        20.26016334      -20.30514938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850878
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348593 eV

  energy without entropy =       -6.73348593  energy(sigma->0) =       -6.73348593


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3883     alpha+bet : -0.0552

 val. band max:      -10.0742543923   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1687742214   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9054801709
 Fermi energy:        -9.9976538511

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1688      0.00000
      3       0.2105      0.00000
      4       0.9329      0.00000
      5       0.9345      0.00000
      6       1.3450      0.00000
      7       1.3773      0.00000
      8       1.3909      0.00000
      9       1.8495      0.00000
     10       2.2679      0.00000
     11       2.2715      0.00000
     12       2.6811      0.00000
     13       2.7021      0.00000
     14       2.7549      0.00000
     15       2.8406      0.00000
     16       2.8723      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.000
 -4.033  -6.864   0.000  -0.015  -0.001
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.001
 -0.000  -0.001  -0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.002   0.322   0.013
 -0.406   0.059   0.000  -0.047  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.322  -0.047  -0.000   0.037   0.001
  0.013  -0.002  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1412: real time      0.1413
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0862: real time      0.0862
    FORHAR:  cpu time      0.0114: real time      0.0114
    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      -2.70567    -2.73283    15.28642    -0.00426    -0.10840     0.70380
  Hartree     8.05707     8.05346    10.44739    -0.00056    -0.01413     0.09175
  E(xc)      -5.84657    -5.84691    -5.62228    -0.00005    -0.00136     0.00882
  Local     -14.94128   -14.92052   -28.69406     0.00324     0.08236    -0.53471
  n-local    -5.07680    -5.07560    -5.87132     0.00019     0.00482    -0.03127
  augment     0.25923     0.25934     0.20777     0.00001     0.00031    -0.00202
  Kinetic    20.21649    20.22734    13.02892     0.00171     0.04358    -0.28291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02780    -0.02597    -1.20741     0.00028     0.00717    -0.04654
  in kB      -0.04453    -0.04161    -1.93449     0.00045     0.01148    -0.07457
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.038      -0.041      -1.934      -0.001       0.012      -0.075

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.766E+00 -.118E+00 0.195E+02   -.881E+00 0.136E+00 -.224E+02   0.174E+00 -.268E-01 0.442E+01   0.622E-05 -.976E-06 0.204E-05
   -.766E+00 0.118E+00 -.195E+02   0.881E+00 -.136E+00 0.224E+02   -.174E+00 0.268E-01 -.442E+01   -.622E-05 0.977E-06 -.203E-05
 -----------------------------------------------------------------------------------------------
   -.124E-08 -.337E-10 -.200E-07   0.000E+00 0.000E+00 0.000E+00   0.682E-09 -.234E-09 -.261E-07   -.221E-09 0.823E-09 0.140E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98430      5.00242      4.60032         0.057946     -0.008939      1.474117
      5.01570      4.99758      5.39968        -0.057946      0.008939     -1.474117
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348593 eV

  energy  without entropy=       -6.73348593  energy(sigma->0) =       -6.73348593
 d Force =-0.1677610E-05[-0.190E-04, 0.157E-04]  d Energy = 0.1472172E-05-0.315E-05
 d Force = 0.3821526E-06[ 0.288E-03,-0.287E-03]  d Ewald  = 0.3821590E-06-0.642E-11
 


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


    POTLOK:  cpu time      0.1417: real time      0.1417


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


           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  =        -6.733486  see above
  kinetic energy EKIN   =         0.002261
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.23 K)
  nose potential ES     =        -0.012813
  nose kinetic   EPS    =         0.011931
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732107 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0945: real time      0.0945
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      1.8219: real time      1.8239


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




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


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1161: real time      0.1161
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3576: real time      0.3578

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6280187E-06  (-0.2523000E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394101 magnetization 

 Broyden mixing:
  rms(total) = 0.54459E-03    rms(broyden)= 0.54120E-03
  rms(prec ) = 0.62085E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792125
  -Hartree energ DENC   =       -26.55792174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633025
  PAW double counting   =        20.26009233      -20.30507831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851486
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348466 eV

  energy without entropy =       -6.73348466  energy(sigma->0) =       -6.73348466


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




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


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9002499E-06  (-0.6568320E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394101 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792125
  -Hartree energ DENC   =       -26.55780040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631207
  PAW double counting   =        20.26003349      -20.30501886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14861954
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348556 eV

  energy without entropy =       -6.73348556  energy(sigma->0) =       -6.73348556


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3873     alpha+bet : -0.0552

 val. band max:      -10.0743097699   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1679656960   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9063440739
 Fermi energy:        -9.9976976891

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1680      0.00000
      3       0.2104      0.00000
      4       0.9331      0.00000
      5       0.9344      0.00000
      6       1.3453      0.00000
      7       1.3787      0.00000
      8       1.3926      0.00000
      9       1.8513      0.00000
     10       2.2703      0.00000
     11       2.2736      0.00000
     12       2.6863      0.00000
     13       2.7017      0.00000
     14       2.7503      0.00000
     15       2.8413      0.00000
     16       2.8742      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.000
 -4.033  -6.864   0.000  -0.015  -0.001
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.001
 -0.000  -0.001  -0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.002   0.322   0.015
 -0.406   0.059   0.000  -0.047  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.322  -0.047  -0.000   0.037   0.002
  0.015  -0.002  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1429: real time      0.1429
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.69661    -2.73261    15.27715    -0.00565    -0.12478     0.81012
  Hartree     8.05830     8.05351    10.44616    -0.00074    -0.01629     0.10574
  E(xc)      -5.84641    -5.84688    -5.62239    -0.00007    -0.00160     0.01042
  Local     -14.94824   -14.92071   -28.68697     0.00429     0.09483    -0.61572
  n-local    -5.07721    -5.07562    -5.87092     0.00025     0.00555    -0.03603
  augment     0.25919     0.25935     0.20779     0.00001     0.00036    -0.00233
  Kinetic    20.21286    20.22728    13.03271     0.00227     0.05023    -0.32616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02838    -0.02595    -1.20673     0.00037     0.00831    -0.05396
  in kB      -0.04547    -0.04158    -1.93339     0.00059     0.01331    -0.08646
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.038      -0.041      -1.933      -0.001       0.013      -0.087

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.882E+00 -.136E+00 0.195E+02   -.101E+01 0.156E+00 -.224E+02   0.201E+00 -.309E-01 0.442E+01   0.971E-04 -.147E-04 -.350E-04
   -.882E+00 0.136E+00 -.195E+02   0.101E+01 -.156E+00 0.224E+02   -.201E+00 0.309E-01 -.442E+01   -.972E-04 0.147E-04 0.349E-04
 -----------------------------------------------------------------------------------------------
   0.712E-07 -.148E-07 0.154E-06   0.000E+00 0.000E+00 0.000E+00   0.365E-08 0.142E-10 0.244E-07   -.802E-07 0.512E-07 -.115E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98192      5.00278      4.60042         0.067483     -0.010415      1.473722
      5.01808      4.99722      5.39958        -0.067483      0.010415     -1.473722
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348556 eV

  energy  without entropy=       -6.73348556  energy(sigma->0) =       -6.73348556
 d Force =-0.2028258E-05[-0.253E-04, 0.212E-04]  d Energy =-0.3766587E-06-0.165E-05
 d Force = 0.4702251E-06[ 0.326E-03,-0.325E-03]  d Ewald  = 0.4702311E-06-0.599E-11
 


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


    POTLOK:  cpu time      0.1411: real time      0.1412


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733486  see above
  kinetic energy EKIN   =         0.002575
  kin. lattice  EKIN_LAT=         0.000000  (temperature   29.88 K)
  nose potential ES     =        -0.016191
  nose kinetic   EPS    =         0.014996
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732106 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      0.1026: real time      0.1026
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0108: real time      0.0109
     LOOP+:  cpu time      1.1803: real time      1.1820


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




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


    POTLOK:  cpu time      0.0699: real time      0.0699
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0275: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1154: real time      0.1154
    MIXING:  cpu time      0.0966: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3575: real time      0.3577

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1624177E-05  (-0.2909615E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.57083E-03    rms(broyden)= 0.56656E-03
  rms(prec ) = 0.66446E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792068
  -Hartree energ DENC   =       -26.55794706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633505
  PAW double counting   =        20.26053591      -20.30552210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849195
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348303 eV

  energy without entropy =       -6.73348303  energy(sigma->0) =       -6.73348303


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




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


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1052
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3294: real time      0.3295

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1132916E-05  (-0.7098091E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.38439E-03    rms(broyden)= 0.38394E-03
  rms(prec ) = 0.45519E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8609
  2.8609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792068
  -Hartree energ DENC   =       -26.55794536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633425
  PAW double counting   =        20.26068903      -20.30567502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849418
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348417 eV

  energy without entropy =       -6.73348417  energy(sigma->0) =       -6.73348417


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




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


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0312: real time      0.0312
       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) :-0.9230293E-06  (-0.5882846E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792068
  -Hartree energ DENC   =       -26.55792208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633003
  PAW double counting   =        20.26075007      -20.30573605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851416
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348509 eV

  energy without entropy =       -6.73348509  energy(sigma->0) =       -6.73348509


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3876     alpha+bet : -0.0552

 val. band max:      -10.0742570820   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680997421   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9061573398
 Fermi energy:        -9.9976517912

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1681      0.00000
      3       0.2106      0.00000
      4       0.9332      0.00000
      5       0.9354      0.00000
      6       1.3458      0.00000
      7       1.3777      0.00000
      8       1.3919      0.00000
      9       1.8494      0.00000
     10       2.2686      0.00000
     11       2.2731      0.00000
     12       2.6807      0.00000
     13       2.7031      0.00000
     14       2.7566      0.00000
     15       2.8409      0.00000
     16       2.8731      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.000
 -4.033  -6.864   0.000  -0.015  -0.001
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.001
 -0.000  -0.001  -0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.003   0.322   0.017
 -0.406   0.059   0.000  -0.047  -0.002
 -0.003   0.000   0.000  -0.000  -0.000
  0.322  -0.047  -0.000   0.037   0.002
  0.017  -0.002  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1468: real time      0.1468
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0849: real time      0.0849
    FORHAR:  cpu time      0.0117: real time      0.0117
    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      -2.68551    -2.73235    15.26578    -0.00735    -0.14228     0.92382
  Hartree     8.05975     8.05353    10.44465    -0.00096    -0.01855     0.12043
  E(xc)      -5.84632    -5.84690    -5.62253    -0.00009    -0.00178     0.01156
  Local     -14.95670   -14.92089   -28.67829     0.00558     0.10809    -0.70184
  n-local    -5.07769    -5.07562    -5.87041     0.00033     0.00632    -0.04104
  augment     0.25915     0.25935     0.20783     0.00002     0.00041    -0.00266
  Kinetic    20.20844    20.22716    13.03717     0.00295     0.05719    -0.37131
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02913    -0.02599    -1.20606     0.00048     0.00940    -0.06104
  in kB      -0.04666    -0.04164    -1.93232     0.00077     0.01506    -0.09779
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.038      -0.041      -1.932      -0.001       0.015      -0.098

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+01 -.155E+00 0.195E+02   -.116E+01 0.178E+00 -.224E+02   0.228E+00 -.352E-01 0.442E+01   0.123E-04 -.196E-05 -.467E-06
   -.101E+01 0.155E+00 -.195E+02   0.116E+01 -.178E+00 0.224E+02   -.228E+00 0.352E-01 -.442E+01   -.123E-04 0.195E-05 0.429E-06
 -----------------------------------------------------------------------------------------------
   -.127E-07 0.706E-08 0.533E-07   0.000E+00 0.000E+00 0.000E+00   -.361E-08 0.241E-08 0.633E-08   0.768E-08 -.750E-08 -.374E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97938      5.00318      4.60054         0.076121     -0.011749      1.473278
      5.02062      4.99682      5.39946        -0.076121      0.011749     -1.473278
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348509 eV

  energy  without entropy=       -6.73348509  energy(sigma->0) =       -6.73348509
 d Force =-0.2241593E-05[-0.248E-04, 0.203E-04]  d Energy =-0.4684815E-06-0.177E-05
 d Force = 0.5760625E-06[ 0.373E-03,-0.372E-03]  d Ewald  = 0.5760753E-06-0.128E-10
 


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


    POTLOK:  cpu time      0.1414: real time      0.1414


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733485  see above
  kinetic energy EKIN   =         0.002977
  kin. lattice  EKIN_LAT=         0.000000  (temperature   34.54 K)
  nose potential ES     =        -0.019953
  nose kinetic   EPS    =         0.018357
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732105 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      0.0919: real time      0.0919
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0120: real time      0.0120
     LOOP+:  cpu time      1.5095: real time      1.5113


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




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


    POTLOK:  cpu time      0.0695: real time      0.0696
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1141: real time      0.1141
    MIXING:  cpu time      0.0971: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3563: real time      0.3565

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2423931E-05  (-0.3371455E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394101 magnetization 

 Broyden mixing:
  rms(total) = 0.62700E-03    rms(broyden)= 0.62292E-03
  rms(prec ) = 0.72766E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791997
  -Hartree energ DENC   =       -26.55792640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633213
  PAW double counting   =        20.26073078      -20.30571677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850788
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348174 eV

  energy without entropy =       -6.73348174  energy(sigma->0) =       -6.73348174


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




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


    POTLOK:  cpu time      0.0515: real time      0.0515
    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      0.1098: real time      0.1099
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3346: real time      0.3348

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1273347E-05  (-0.8340085E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.42161E-03    rms(broyden)= 0.42116E-03
  rms(prec ) = 0.49643E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8199
  2.8199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791997
  -Hartree energ DENC   =       -26.55777443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630952
  PAW double counting   =        20.26062542      -20.30561069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14863922
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348302 eV

  energy without entropy =       -6.73348302  energy(sigma->0) =       -6.73348302


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




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


    POTLOK:  cpu time      0.0495: real time      0.0497
    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      0.1073: real time      0.1074
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3302: real time      0.3304

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1490681E-05  (-0.6557533E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.39107E-04    rms(broyden)= 0.38765E-04
  rms(prec ) = 0.68282E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8610
  1.0071  2.7149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791997
  -Hartree energ DENC   =       -26.55795026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633485
  PAW double counting   =        20.26130721      -20.30629341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848930
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348451 eV

  energy without entropy =       -6.73348451  energy(sigma->0) =       -6.73348451


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




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


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1263: real time      0.1264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6898088E-06  (-0.5432490E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791997
  -Hartree energ DENC   =       -26.55793862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633275
  PAW double counting   =        20.26122013      -20.30620625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849961
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348520 eV

  energy without entropy =       -6.73348520  energy(sigma->0) =       -6.73348520


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3882     alpha+bet : -0.0552

 val. band max:      -10.0742498050   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1686781029   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9055717021
 Fermi energy:        -9.9976484067

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1687      0.00000
      3       0.2104      0.00000
      4       0.9329      0.00000
      5       0.9353      0.00000
      6       1.3452      0.00000
      7       1.3768      0.00000
      8       1.3913      0.00000
      9       1.8477      0.00000
     10       2.2679      0.00000
     11       2.2730      0.00000
     12       2.6799      0.00000
     13       2.7025      0.00000
     14       2.7564      0.00000
     15       2.8399      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
 -2.341  -4.033   0.000  -0.007  -0.000
 -4.033  -6.864   0.000  -0.015  -0.001
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.001
 -0.000  -0.001  -0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.003   0.322   0.019
 -0.406   0.059   0.000  -0.047  -0.003
 -0.003   0.000   0.000  -0.000  -0.000
  0.322  -0.047  -0.000   0.037   0.002
  0.019  -0.003  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1419: real time      0.1419
    FORLOC:  cpu time      0.0119: real time      0.0119
    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      0.0984: 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      -2.67188    -2.73203    15.25183    -0.00943    -0.16115     1.04638
  Hartree     8.06156     8.05357    10.44279    -0.00123    -0.02101     0.13641
  E(xc)      -5.84615    -5.84690    -5.62271    -0.00012    -0.00202     0.01311
  Local     -14.96711   -14.92114   -28.66761     0.00717     0.12243    -0.79497
  n-local    -5.07829    -5.07563    -5.86979     0.00042     0.00716    -0.04649
  augment     0.25911     0.25935     0.20787     0.00002     0.00046    -0.00301
  Kinetic    20.20298    20.22702    13.04275     0.00379     0.06477    -0.42059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03004    -0.02602    -1.20514     0.00062     0.01065    -0.06915
  in kB      -0.04814    -0.04169    -1.93084     0.00099     0.01706    -0.11079
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.038      -0.041      -1.931      -0.001       0.017      -0.111

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.114E+01 -.176E+00 0.195E+02   -.131E+01 0.202E+00 -.224E+02   0.258E+00 -.398E-01 0.441E+01   0.966E-05 -.147E-05 0.594E-05
   -.114E+01 0.176E+00 -.195E+02   0.131E+01 -.202E+00 0.224E+02   -.258E+00 0.398E-01 -.441E+01   -.966E-05 0.148E-05 -.594E-05
 -----------------------------------------------------------------------------------------------
   -.195E-08 -.192E-08 -.418E-08   0.000E+00 0.000E+00 0.000E+00   -.305E-09 -.870E-09 -.312E-09   0.134E-08 0.248E-08 0.318E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97663      5.00360      4.60070         0.086207     -0.013309      1.472710
      5.02337      4.99640      5.39930        -0.086207      0.013309     -1.472710
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348520 eV

  energy  without entropy=       -6.73348520  energy(sigma->0) =       -6.73348520
 d Force =-0.2129402E-06[-0.286E-04, 0.282E-04]  d Energy = 0.1068758E-06-0.320E-06
 d Force = 0.7056272E-06[ 0.435E-03,-0.434E-03]  d Ewald  = 0.7056439E-06-0.167E-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  =        -6.733485  see above
  kinetic energy EKIN   =         0.003494
  kin. lattice  EKIN_LAT=         0.000000  (temperature   40.55 K)
  nose potential ES     =        -0.024090
  nose kinetic   EPS    =         0.021981
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732100 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      0.0864: real time      0.0864
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.8247: real time      1.8267


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




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


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1047: real time      0.1047
    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) : 0.1897391E-05  (-0.3983421E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394099 magnetization 

 Broyden mixing:
  rms(total) = 0.68444E-03    rms(broyden)= 0.68018E-03
  rms(prec ) = 0.78062E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791911
  -Hartree energ DENC   =       -26.55791450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633000
  PAW double counting   =        20.26105130      -20.30603723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851772
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348261 eV

  energy without entropy =       -6.73348261  energy(sigma->0) =       -6.73348261


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




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


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1064: real time      0.1064
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3286: real time      0.3287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1472715E-05  (-0.1035452E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.46178E-03    rms(broyden)= 0.46129E-03
  rms(prec ) = 0.53335E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8335
  2.8335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791911
  -Hartree energ DENC   =       -26.55777977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630948
  PAW double counting   =        20.26111965      -20.30610482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14863415
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348408 eV

  energy without entropy =       -6.73348408  energy(sigma->0) =       -6.73348408


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




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


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0485: 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      0.1063: real time      0.1063
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3301: real time      0.3302

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1269353E-05  (-0.7571024E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.41921E-04    rms(broyden)= 0.41537E-04
  rms(prec ) = 0.65974E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8570
  1.0153  2.6986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791911
  -Hartree energ DENC   =       -26.55795271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633483
  PAW double counting   =        20.26183676      -20.30682300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848677
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348535 eV

  energy without entropy =       -6.73348535  energy(sigma->0) =       -6.73348535


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




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


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5407915E-06  (-0.5629524E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791911
  -Hartree energ DENC   =       -26.55793556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633196
  PAW double counting   =        20.26172840      -20.30671451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850172
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348589 eV

  energy without entropy =       -6.73348589  energy(sigma->0) =       -6.73348589


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3876     alpha+bet : -0.0552

 val. band max:      -10.0742508581   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1682103894   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9060404686
 Fermi energy:        -9.9976425617

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1682      0.00000
      3       0.2103      0.00000
      4       0.9330      0.00000
      5       0.9353      0.00000
      6       1.3450      0.00000
      7       1.3775      0.00000
      8       1.3924      0.00000
      9       1.8487      0.00000
     10       2.2694      0.00000
     11       2.2746      0.00000
     12       2.6832      0.00000
     13       2.7024      0.00000
     14       2.7536      0.00000
     15       2.8398      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
 -2.341  -4.033   0.000  -0.007  -0.000
 -4.033  -6.864   0.000  -0.015  -0.001
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.001
 -0.000  -0.001  -0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.003   0.322   0.021
 -0.406   0.059   0.000  -0.047  -0.003
 -0.003   0.000   0.000  -0.000  -0.000
  0.322  -0.047  -0.000   0.037   0.002
  0.021  -0.003  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1409: real time      0.1409
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0988: real time      0.0989
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65515    -2.73163    15.23470    -0.01199    -0.18163     1.17940
  Hartree     8.06378     8.05362    10.44051    -0.00156    -0.02368     0.15374
  E(xc)      -5.84594    -5.84690    -5.62292    -0.00015    -0.00228     0.01478
  Local     -14.97990   -14.92144   -28.65451     0.00911     0.13799    -0.89602
  n-local    -5.07903    -5.07565    -5.86904     0.00053     0.00807    -0.05240
  augment     0.25906     0.25935     0.20791     0.00003     0.00052    -0.00339
  Kinetic    20.19629    20.22686    13.04959     0.00482     0.07300    -0.47403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03115    -0.02605    -1.20401     0.00079     0.01199    -0.07791
  in kB      -0.04990    -0.04173    -1.92904     0.00126     0.01922    -0.12483
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.038      -0.041      -1.929      -0.001       0.019      -0.126

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.129E+01 -.198E+00 0.195E+02   -.148E+01 0.228E+00 -.224E+02   0.291E+00 -.449E-01 0.441E+01   0.130E-04 -.198E-05 0.594E-05
   -.129E+01 0.198E+00 -.195E+02   0.148E+01 -.228E+00 0.224E+02   -.291E+00 0.449E-01 -.441E+01   -.130E-04 0.199E-05 -.593E-05
 -----------------------------------------------------------------------------------------------
   -.457E-08 -.208E-08 -.208E-07   0.000E+00 0.000E+00 0.000E+00   -.182E-08 -.622E-09 -.197E-08   0.467E-08 0.214E-08 0.157E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97365      5.00406      4.60089         0.097197     -0.015010      1.472011
      5.02635      4.99594      5.39911        -0.097197      0.015010     -1.472011
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348589 eV

  energy  without entropy=       -6.73348589  energy(sigma->0) =       -6.73348589
 d Force =-0.7755339E-07[-0.338E-04, 0.336E-04]  d Energy = 0.6956598E-06-0.773E-06
 d Force = 0.8653265E-06[ 0.514E-03,-0.513E-03]  d Ewald  = 0.8653497E-06-0.232E-10
 


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


    POTLOK:  cpu time      0.1392: real time      0.1393


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733486  see above
  kinetic energy EKIN   =         0.004161
  kin. lattice  EKIN_LAT=         0.000000  (temperature   48.29 K)
  nose potential ES     =        -0.028595
  nose kinetic   EPS    =         0.025825
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732095 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      0.0838: real time      0.0839
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.8012: real time      1.8031


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




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


    POTLOK:  cpu time      0.0674: real time      0.0674
    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      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3439

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3197471E-05  (-0.4776181E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394098 magnetization 

 Broyden mixing:
  rms(total) = 0.75457E-03    rms(broyden)= 0.74983E-03
  rms(prec ) = 0.86059E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791804
  -Hartree energ DENC   =       -26.55791130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632988
  PAW double counting   =        20.26155148      -20.30653739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851928
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348215 eV

  energy without entropy =       -6.73348215  energy(sigma->0) =       -6.73348215


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




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


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0485: 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      0.1025: real time      0.1025
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3250: real time      0.3252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1692137E-05  (-0.1129235E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.50323E-03    rms(broyden)= 0.50272E-03
  rms(prec ) = 0.58158E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8113
  2.8113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791804
  -Hartree energ DENC   =       -26.55778487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631051
  PAW double counting   =        20.26171160      -20.30669676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14862880
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348385 eV

  energy without entropy =       -6.73348385  energy(sigma->0) =       -6.73348385


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




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


    POTLOK:  cpu time      0.0496: real time      0.0497
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0982: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1334886E-05  (-0.8964671E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.44012E-04    rms(broyden)= 0.43600E-04
  rms(prec ) = 0.71333E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8586
  1.0207  2.6965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791804
  -Hartree energ DENC   =       -26.55793667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633256
  PAW double counting   =        20.26245156      -20.30743771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849939
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348518 eV

  energy without entropy =       -6.73348518  energy(sigma->0) =       -6.73348518


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




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


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0280: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1269: real time      0.1270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5825850E-06  (-0.6794068E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791804
  -Hartree energ DENC   =       -26.55792707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633082
  PAW double counting   =        20.26235084      -20.30733690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850792
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348576 eV

  energy without entropy =       -6.73348576  energy(sigma->0) =       -6.73348576


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3875     alpha+bet : -0.0552

 val. band max:      -10.0742539591   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680809629   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9061729962
 Fermi energy:        -9.9976460631

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1681      0.00000
      3       0.2103      0.00000
      4       0.9331      0.00000
      5       0.9358      0.00000
      6       1.3454      0.00000
      7       1.3774      0.00000
      8       1.3926      0.00000
      9       1.8482      0.00000
     10       2.2694      0.00000
     11       2.2752      0.00000
     12       2.6825      0.00000
     13       2.7028      0.00000
     14       2.7546      0.00000
     15       2.8398      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
 -2.341  -4.033   0.000  -0.007  -0.001
 -4.033  -6.864   0.000  -0.015  -0.001
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.001
 -0.001  -0.001  -0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.004   0.321   0.024
 -0.406   0.059   0.001  -0.047  -0.003
 -0.004   0.001   0.000  -0.000  -0.000
  0.321  -0.047  -0.000   0.037   0.003
  0.024  -0.003  -0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1394: real time      0.1395
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0879: real time      0.0879
    FORHAR:  cpu time      0.0124: real time      0.0124
    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      -2.63454    -2.73114    15.21360    -0.01515    -0.20400     1.32475
  Hartree     8.06652     8.05368    10.43771    -0.00198    -0.02659     0.17269
  E(xc)      -5.84569    -5.84689    -5.62318    -0.00019    -0.00256     0.01661
  Local     -14.99566   -14.92181   -28.63838     0.01151     0.15498    -1.00645
  n-local    -5.07994    -5.07567    -5.86810     0.00067     0.00906    -0.05885
  augment     0.25900     0.25935     0.20797     0.00004     0.00058    -0.00381
  Kinetic    20.18806    20.22667    13.05803     0.00609     0.08199    -0.53245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03250    -0.02607    -1.20262     0.00100     0.01347    -0.08751
  in kB      -0.05207    -0.04177    -1.92681     0.00160     0.02158    -0.14021
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.038      -0.041      -1.927      -0.001       0.022      -0.141

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E+01 -.222E+00 0.194E+02   -.166E+01 0.256E+00 -.224E+02   0.327E+00 -.505E-01 0.441E+01   0.143E-04 -.221E-05 0.354E-05
   -.144E+01 0.222E+00 -.194E+02   0.166E+01 -.256E+00 0.224E+02   -.327E+00 0.505E-01 -.441E+01   -.143E-04 0.221E-05 -.354E-05
 -----------------------------------------------------------------------------------------------
   -.332E-08 -.237E-08 0.265E-08   0.000E+00 0.000E+00 0.000E+00   -.172E-08 -.568E-09 0.539E-09   0.397E-08 0.215E-08 -.226E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97038      5.00456      4.60112         0.109215     -0.016869      1.471152
      5.02962      4.99544      5.39888        -0.109215      0.016869     -1.471152
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348576 eV

  energy  without entropy=       -6.73348576  energy(sigma->0) =       -6.73348576
 d Force = 0.3135520E-07[-0.403E-04, 0.404E-04]  d Energy =-0.1286542E-06 0.160E-06
 d Force = 0.1063826E-05[ 0.617E-03,-0.615E-03]  d Ewald  = 0.1063859E-05-0.331E-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  =        -6.733486  see above
  kinetic energy EKIN   =         0.005025
  kin. lattice  EKIN_LAT=         0.000000  (temperature   58.31 K)
  nose potential ES     =        -0.033457
  nose kinetic   EPS    =         0.029831
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732087 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      0.0835: 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      1.7980: real time      1.8001


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




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


    POTLOK:  cpu time      0.0680: real time      0.0680
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1026
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3441

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3973236E-05  (-0.5803831E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394095 magnetization 

 Broyden mixing:
  rms(total) = 0.82821E-03    rms(broyden)= 0.82303E-03
  rms(prec ) = 0.94517E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791673
  -Hartree energ DENC   =       -26.55791629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633121
  PAW double counting   =        20.26218197      -20.30716792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851333
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348121 eV

  energy without entropy =       -6.73348121  energy(sigma->0) =       -6.73348121


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




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


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1043: real time      0.1043
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3281: real time      0.3281

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2198508E-05  (-0.1458366E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.55639E-03    rms(broyden)= 0.55580E-03
  rms(prec ) = 0.64288E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8219
  2.8219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791673
  -Hartree energ DENC   =       -26.55774746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630519
  PAW double counting   =        20.26235527      -20.30734023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14865933
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348341 eV

  energy without entropy =       -6.73348341  energy(sigma->0) =       -6.73348341


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




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


    POTLOK:  cpu time      0.0504: real time      0.0504
    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      0.1020: real time      0.1020
    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) :-0.1600047E-05  (-0.1092383E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.49042E-04    rms(broyden)= 0.48575E-04
  rms(prec ) = 0.78701E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8574
  1.0164  2.6983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791673
  -Hartree energ DENC   =       -26.55794505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633424
  PAW double counting   =        20.26329558      -20.30828178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849115
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348501 eV

  energy without entropy =       -6.73348501  energy(sigma->0) =       -6.73348501


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




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


    POTLOK:  cpu time      0.0497: real time      0.0498
    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
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6652515E-06  (-0.8267698E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791673
  -Hartree energ DENC   =       -26.55793185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633187
  PAW double counting   =        20.26316486      -20.30815095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850275
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348567 eV

  energy without entropy =       -6.73348567  energy(sigma->0) =       -6.73348567


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3878     alpha+bet : -0.0552

 val. band max:      -10.0742513764   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1682962761   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9059551003
 Fermi energy:        -9.9976468401

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1683      0.00000
      3       0.2103      0.00000
      4       0.9330      0.00000
      5       0.9363      0.00000
      6       1.3454      0.00000
      7       1.3767      0.00000
      8       1.3922      0.00000
      9       1.8466      0.00000
     10       2.2687      0.00000
     11       2.2753      0.00000
     12       2.6808      0.00000
     13       2.7030      0.00000
     14       2.7562      0.00000
     15       2.8395      0.00000
     16       2.8730      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.001
 -4.033  -6.864   0.000  -0.015  -0.001
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.001
 -0.001  -0.001  -0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.004   0.321   0.027
 -0.406   0.059   0.001  -0.047  -0.004
 -0.004   0.001   0.000  -0.000  -0.000
  0.321  -0.047  -0.000   0.037   0.003
  0.027  -0.004  -0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1358: real time      0.1358
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0879: real time      0.0879
    FORHAR:  cpu time      0.0123: real time      0.0123
    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      -2.60904    -2.73054    15.18750    -0.01905    -0.22858     1.48456
  Hartree     8.06991     8.05376    10.43424    -0.00248    -0.02980     0.19352
  E(xc)      -5.84537    -5.84688    -5.62351    -0.00024    -0.00287     0.01861
  Local     -15.01515   -14.92227   -28.61843     0.01447     0.17366    -1.12785
  n-local    -5.08107    -5.07570    -5.86695     0.00084     0.01016    -0.06595
  augment     0.25893     0.25935     0.20805     0.00006     0.00065    -0.00426
  Kinetic    20.17787    20.22642    13.06846     0.00766     0.09187    -0.59667
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03418    -0.02611    -1.20090     0.00126     0.01509    -0.09806
  in kB      -0.05476    -0.04184    -1.92406     0.00201     0.02418    -0.15712
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.038      -0.041      -1.924      -0.001       0.024      -0.159

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

  length of vectors
    10.000000000 10.000000000 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 0.194E+02   -.186E+01 0.287E+00 -.224E+02   0.367E+00 -.566E-01 0.441E+01   0.159E-04 -.245E-05 0.474E-05
   -.162E+01 0.249E+00 -.194E+02   0.186E+01 -.287E+00 0.224E+02   -.367E+00 0.566E-01 -.441E+01   -.159E-04 0.245E-05 -.474E-05
 -----------------------------------------------------------------------------------------------
   -.535E-09 -.294E-08 -.396E-08   0.000E+00 0.000E+00 0.000E+00   -.402E-09 -.990E-09 -.354E-09   0.836E-09 0.297E-08 0.276E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96678      5.00511      4.60141         0.122448     -0.018916      1.470081
      5.03322      4.99489      5.39859        -0.122448      0.018916     -1.470081
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348567 eV

  energy  without entropy=       -6.73348567  energy(sigma->0) =       -6.73348567
 d Force = 0.2392195E-06[-0.488E-04, 0.493E-04]  d Energy =-0.9201482E-07 0.331E-06
 d Force = 0.1312377E-05[ 0.750E-03,-0.747E-03]  d Ewald  = 0.1312432E-05-0.545E-10
 


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


    POTLOK:  cpu time      0.1386: 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  =        -6.733486  see above
  kinetic energy EKIN   =         0.006148
  kin. lattice  EKIN_LAT=         0.000000  (temperature   71.35 K)
  nose potential ES     =        -0.038661
  nose kinetic   EPS    =         0.033923
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732075 eV

  maximum distance moved by ions :      0.41E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 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      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7977: real time      1.7997


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




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


    POTLOK:  cpu time      0.0689: real time      0.0691
    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      0.1040: real time      0.1040
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3459: real time      0.3461

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4792184E-05  (-0.7145707E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394093 magnetization 

 Broyden mixing:
  rms(total) = 0.91795E-03    rms(broyden)= 0.91221E-03
  rms(prec ) = 0.10477E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791510
  -Hartree energ DENC   =       -26.55791627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633200
  PAW double counting   =        20.26294656      -20.30793249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851155
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348021 eV

  energy without entropy =       -6.73348021  energy(sigma->0) =       -6.73348021


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




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


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3250: real time      0.3251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2849450E-05  (-0.1821459E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.61782E-03    rms(broyden)= 0.61716E-03
  rms(prec ) = 0.71380E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8213
  2.8213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791510
  -Hartree energ DENC   =       -26.55771342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630089
  PAW double counting   =        20.26316568      -20.30815044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14868731
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348306 eV

  energy without entropy =       -6.73348306  energy(sigma->0) =       -6.73348306


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




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


    POTLOK:  cpu time      0.0497: real time      0.0497
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1045
    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) :-0.1940983E-05  (-0.1338442E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.54076E-04    rms(broyden)= 0.53548E-04
  rms(prec ) = 0.87219E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8568
  1.0147  2.6990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791510
  -Hartree energ DENC   =       -26.55795536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633626
  PAW double counting   =        20.26433135      -20.30931761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848118
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348500 eV

  energy without entropy =       -6.73348500  energy(sigma->0) =       -6.73348500


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




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


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0485: real time      0.0487
     EDDAV:  cpu time      0.0271: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7727525E-06  (-0.1000640E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791510
  -Hartree energ DENC   =       -26.55793835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633325
  PAW double counting   =        20.26417095      -20.30915708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849608
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348578 eV

  energy without entropy =       -6.73348578  energy(sigma->0) =       -6.73348578


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3883     alpha+bet : -0.0552

 val. band max:      -10.0742480410   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1686753965   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9055726445
 Fermi energy:        -9.9976479560

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1687      0.00000
      3       0.2102      0.00000
      4       0.9330      0.00000
      5       0.9367      0.00000
      6       1.3453      0.00000
      7       1.3759      0.00000
      8       1.3916      0.00000
      9       1.8446      0.00000
     10       2.2678      0.00000
     11       2.2753      0.00000
     12       2.6788      0.00000
     13       2.7031      0.00000
     14       2.7579      0.00000
     15       2.8388      0.00000
     16       2.8722      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.001
 -4.033  -6.864   0.000  -0.015  -0.001
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.001
 -0.001  -0.001  -0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.005   0.321   0.030
 -0.406   0.059   0.001  -0.047  -0.004
 -0.005   0.001   0.000  -0.001  -0.000
  0.321  -0.047  -0.001   0.037   0.003
  0.030  -0.004  -0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1341: real time      0.1341
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0140: real time      0.0140
    STRESS:  cpu time      0.0857: real time      0.0858
    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      -2.57736    -2.72979    15.15507    -0.02390    -0.25577     1.66130
  Hartree     8.07412     8.05386    10.42993    -0.00312    -0.03334     0.21656
  E(xc)      -5.84498    -5.84687    -5.62392    -0.00030    -0.00321     0.02082
  Local     -15.03937   -14.92284   -28.59364     0.01815     0.19431    -1.26213
  n-local    -5.08247    -5.07573    -5.86552     0.00106     0.01136    -0.07381
  augment     0.25884     0.25934     0.20814     0.00007     0.00073    -0.00477
  Kinetic    20.16521    20.22612    13.08142     0.00960     0.10280    -0.66771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03626    -0.02617    -1.19877     0.00158     0.01689    -0.10974
  in kB      -0.05810    -0.04192    -1.92064     0.00253     0.02706    -0.17582
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.037      -0.041      -1.920      -0.001       0.027      -0.178

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.181E+01 -.279E+00 0.194E+02   -.209E+01 0.322E+00 -.224E+02   0.411E+00 -.634E-01 0.440E+01   0.178E-04 -.272E-05 0.625E-05
   -.181E+01 0.279E+00 -.194E+02   0.209E+01 -.322E+00 0.224E+02   -.411E+00 0.634E-01 -.440E+01   -.178E-04 0.272E-05 -.624E-05
 -----------------------------------------------------------------------------------------------
   -.267E-09 -.269E-08 -.442E-08   0.000E+00 0.000E+00 0.000E+00   -.243E-09 -.935E-09 -.442E-09   0.383E-09 0.275E-08 0.319E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96280      5.00573      4.60178         0.137128     -0.021182      1.468748
      5.03720      4.99427      5.39822        -0.137128      0.021182     -1.468748
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348578 eV

  energy  without entropy=       -6.73348578  energy(sigma->0) =       -6.73348578
 d Force = 0.5151107E-06[-0.599E-04, 0.609E-04]  d Energy = 0.1057504E-06 0.409E-06
 d Force = 0.1625532E-05[ 0.923E-03,-0.920E-03]  d Ewald  = 0.1625610E-05-0.780E-10
 


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


    POTLOK:  cpu time      0.1368: real time      0.1369


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733486  see above
  kinetic energy EKIN   =         0.007619
  kin. lattice  EKIN_LAT=         0.000000  (temperature   88.41 K)
  nose potential ES     =        -0.044189
  nose kinetic   EPS    =         0.037996
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732060 eV

  maximum distance moved by ions :      0.45E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: 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      1.7893: real time      1.7918


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




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


    POTLOK:  cpu time      0.0679: real time      0.0682
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3437: real time      0.3440

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5961590E-05  (-0.8905900E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394091 magnetization 

 Broyden mixing:
  rms(total) = 0.10250E-02    rms(broyden)= 0.10185E-02
  rms(prec ) = 0.11698E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791308
  -Hartree energ DENC   =       -26.55791695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633310
  PAW double counting   =        20.26390073      -20.30888664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850879
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73347904 eV

  energy without entropy =       -6.73347904  energy(sigma->0) =       -6.73347904


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




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


    POTLOK:  cpu time      0.0496: real time      0.0496
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3262: real time      0.3264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3531865E-05  (-0.2275385E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.68979E-03    rms(broyden)= 0.68906E-03
  rms(prec ) = 0.79692E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8173
  2.8173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791308
  -Hartree energ DENC   =       -26.55767734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629645
  PAW double counting   =        20.26418934      -20.30917386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14871668
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348257 eV

  energy without entropy =       -6.73348257  energy(sigma->0) =       -6.73348257


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




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


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1022: real time      0.1022
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3256: real time      0.3257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2607253E-05  (-0.1661194E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.59587E-04    rms(broyden)= 0.58991E-04
  rms(prec ) = 0.97190E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8567
  1.0141  2.6993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791308
  -Hartree energ DENC   =       -26.55796356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633806
  PAW double counting   =        20.26560456      -20.31059086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847288
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348518 eV

  energy without entropy =       -6.73348518  energy(sigma->0) =       -6.73348518


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




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


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8914481E-06  (-0.1233907E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791308
  -Hartree energ DENC   =       -26.55794415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633460
  PAW double counting   =        20.26541422      -20.31040037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848988
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348607 eV

  energy without entropy =       -6.73348607  energy(sigma->0) =       -6.73348607


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3889     alpha+bet : -0.0552

 val. band max:      -10.0742449406   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691787264   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9050662143
 Fermi energy:        -9.9976502039

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1692      0.00000
      3       0.2101      0.00000
      4       0.9328      0.00000
      5       0.9373      0.00000
      6       1.3449      0.00000
      7       1.3748      0.00000
      8       1.3909      0.00000
      9       1.8423      0.00000
     10       2.2668      0.00000
     11       2.2753      0.00000
     12       2.6766      0.00000
     13       2.7030      0.00000
     14       2.7597      0.00000
     15       2.8380      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
 -2.341  -4.033   0.000  -0.007  -0.001
 -4.033  -6.864   0.000  -0.015  -0.002
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.002
 -0.001  -0.002  -0.000   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.005   0.320   0.034
 -0.406   0.059   0.001  -0.047  -0.005
 -0.005   0.001   0.000  -0.001  -0.000
  0.320  -0.047  -0.001   0.037   0.004
  0.034  -0.005  -0.000   0.004   0.000


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


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0139: real time      0.0139
    STRESS:  cpu time      0.0857: real time      0.0857
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0983: real time      0.0983
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.53780    -2.72885    15.11456    -0.02995    -0.28599     1.85781
  Hartree     8.07938     8.05399    10.42455    -0.00390    -0.03728     0.24217
  E(xc)      -5.84448    -5.84686    -5.62442    -0.00038    -0.00358     0.02329
  Local     -15.06961   -14.92356   -28.56268     0.02275     0.21727    -1.41143
  n-local    -5.08422    -5.07577    -5.86373     0.00133     0.01271    -0.08254
  augment     0.25873     0.25933     0.20826     0.00009     0.00082    -0.00534
  Kinetic    20.14940    20.22575    13.09761     0.01204     0.11494    -0.74669
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03886    -0.02623    -1.19610     0.00198     0.01889    -0.12272
  in kB      -0.06226    -0.04203    -1.91637     0.00317     0.03026    -0.19661
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.036      -0.041      -1.916      -0.001       0.031      -0.199

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.203E+01 -.313E+00 0.194E+02   -.234E+01 0.360E+00 -.223E+02   0.460E+00 -.710E-01 0.440E+01   0.200E-04 -.306E-05 0.743E-05
   -.203E+01 0.313E+00 -.194E+02   0.234E+01 -.360E+00 0.223E+02   -.460E+00 0.710E-01 -.440E+01   -.200E-04 0.307E-05 -.743E-05
 -----------------------------------------------------------------------------------------------
   0.452E-09 -.229E-08 -.471E-08   0.000E+00 0.000E+00 0.000E+00   0.128E-09 -.843E-09 -.550E-09   -.613E-09 0.250E-08 0.349E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95835      5.00641      4.60223         0.153511     -0.023703      1.467078
      5.04165      4.99359      5.39777        -0.153511      0.023703     -1.467078
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348607 eV

  energy  without entropy=       -6.73348607  energy(sigma->0) =       -6.73348607
 d Force = 0.7977106E-06[-0.746E-04, 0.761E-04]  d Energy = 0.2962237E-06 0.501E-06
 d Force = 0.2021984E-05[ 0.115E-02,-0.115E-02]  d Ewald  = 0.2022108E-05-0.124E-09
 


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


    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  =        -6.733486  see above
  kinetic energy EKIN   =         0.009551
  kin. lattice  EKIN_LAT=         0.000000  (temperature  110.84 K)
  nose potential ES     =        -0.050017
  nose kinetic   EPS    =         0.041912
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732039 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      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7896: real time      1.7917


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




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


    POTLOK:  cpu time      0.0689: real time      0.0689
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3462: real time      0.3463

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7661177E-05  (-0.1122375E-02)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394089 magnetization 

 Broyden mixing:
  rms(total) = 0.11515E-02    rms(broyden)= 0.11443E-02
  rms(prec ) = 0.13141E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791056
  -Hartree energ DENC   =       -26.55791919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633475
  PAW double counting   =        20.26508817      -20.31007407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850417
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73347752 eV

  energy without entropy =       -6.73347752  energy(sigma->0) =       -6.73347752


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




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


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3259: real time      0.3260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4497826E-05  (-0.2854453E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.77413E-03    rms(broyden)= 0.77331E-03
  rms(prec ) = 0.89433E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8141
  2.8141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791056
  -Hartree energ DENC   =       -26.55765349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629407
  PAW double counting   =        20.26550407      -20.31048837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14873528
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348202 eV

  energy without entropy =       -6.73348202  energy(sigma->0) =       -6.73348202


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




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


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0487: real time      0.0488
     EDDAV:  cpu time      0.0275: real time      0.0275
       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      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3327: real time      0.3330

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3348475E-05  (-0.2092724E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.66467E-04    rms(broyden)= 0.65798E-04
  rms(prec ) = 0.10911E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8567
  1.0143  2.6992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791056
  -Hartree energ DENC   =       -26.55797047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633973
  PAW double counting   =        20.26715587      -20.31214220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846528
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348537 eV

  energy without entropy =       -6.73348537  energy(sigma->0) =       -6.73348537


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




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


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1066: real time      0.1067
    MIXING:  cpu time      0.0984: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3316: real time      0.3317

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1124793E-05  (-0.1552682E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.40313E-04    rms(broyden)= 0.40264E-04
  rms(prec ) = 0.80133E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2194
  1.0109  3.1507  2.4966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791056
  -Hartree energ DENC   =       -26.55794987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633600
  PAW double counting   =        20.26693698      -20.31192315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848344
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348649 eV

  energy without entropy =       -6.73348649  energy(sigma->0) =       -6.73348649


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




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


    POTLOK:  cpu time      0.0500: real time      0.0501
    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
    CHARGE:  cpu time      0.1088: real time      0.1088
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      0.3339: real time      0.3340

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2243980E-05  (-0.7281745E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.98173E-05    rms(broyden)= 0.98082E-05
  rms(prec ) = 0.24129E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0995
  3.4157  2.6840  1.0019  1.2965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791056
  -Hartree energ DENC   =       -26.55791482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632938
  PAW double counting   =        20.26655631      -20.31154219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851440
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348874 eV

  energy without entropy =       -6.73348874  energy(sigma->0) =       -6.73348874


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




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


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      0.3307: real time      0.3308

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1215322E-05  (-0.2046715E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.80106E-05    rms(broyden)= 0.80102E-05
  rms(prec ) = 0.13182E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3822
  4.4349  2.9358  2.5655  1.0089  0.9659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791056
  -Hartree energ DENC   =       -26.55791475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632867
  PAW double counting   =        20.26657694      -20.31156287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851493
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348995 eV

  energy without entropy =       -6.73348995  energy(sigma->0) =       -6.73348995


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




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


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0317: real time      0.0318
       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) :-0.6070952E-06  (-0.8951595E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791056
  -Hartree energ DENC   =       -26.55792070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632925
  PAW double counting   =        20.26667582      -20.31166183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851008
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349056 eV

  energy without entropy =       -6.73349056  energy(sigma->0) =       -6.73349056


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3878     alpha+bet : -0.0552

 val. band max:      -10.0742550403   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1685257491   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9057292912
 Fermi energy:        -9.9976256372

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1685      0.00000
      3       0.2101      0.00000
      4       0.9325      0.00000
      5       0.9345      0.00000
      6       1.3409      0.00000
      7       1.3777      0.00000
      8       1.3959      0.00000
      9       1.8474      0.00000
     10       2.2722      0.00000
     11       2.2798      0.00000
     12       2.6930      0.00000
     13       2.7004      0.00000
     14       2.7425      0.00000
     15       2.8348      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
 -2.341  -4.033   0.000  -0.007  -0.001
 -4.033  -6.864   0.000  -0.015  -0.002
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.002
 -0.001  -0.002  -0.000   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.006   0.320   0.038
 -0.406   0.059   0.001  -0.047  -0.005
 -0.006   0.001   0.000  -0.001  -0.000
  0.320  -0.047  -0.001   0.037   0.004
  0.038  -0.005  -0.000   0.004   0.001


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


    CHARGE:  cpu time      0.1406: real time      0.1406
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0140: real time      0.0140
    STRESS:  cpu time      0.0861: real time      0.0861
    FORHAR:  cpu time      0.0121: real time      0.0121
    MIXING:  cpu time      0.1002: 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      -2.48813    -2.72768    15.06372    -0.03754    -0.31973     2.07728
  Hartree     8.08597     8.05414    10.41780    -0.00489    -0.04167     0.27073
  E(xc)      -5.84386    -5.84684    -5.62505    -0.00047    -0.00401     0.02605
  Local     -15.10756   -14.92445   -28.52382     0.02852     0.24290    -1.57810
  n-local    -5.08641    -5.07582    -5.86148     0.00166     0.01421    -0.09229
  augment     0.25861     0.25932     0.20841     0.00011     0.00092    -0.00597
  Kinetic    20.12958    20.22528    13.11788     0.01508     0.12848    -0.83471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04207    -0.02630    -1.19280     0.00247     0.02109    -0.13701
  in kB      -0.06740    -0.04214    -1.91108     0.00396     0.03379    -0.21951
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.034      -0.041      -1.911      -0.001       0.034      -0.223

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.227E+01 -.350E+00 0.194E+02   -.262E+01 0.403E+00 -.223E+02   0.516E+00 -.794E-01 0.439E+01   -.599E-06 0.669E-07 0.381E-05
   -.227E+01 0.350E+00 -.194E+02   0.262E+01 -.403E+00 0.223E+02   -.516E+00 0.794E-01 -.439E+01   0.599E-06 -.666E-07 -.381E-05
 -----------------------------------------------------------------------------------------------
   -.113E-09 -.597E-09 -.253E-08   0.000E+00 0.000E+00 0.000E+00   -.383E-10 -.155E-09 -.187E-09   0.623E-10 0.352E-09 0.227E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95336      5.00718      4.60279         0.171880     -0.026522      1.464980
      5.04664      4.99282      5.39721        -0.171880      0.026522     -1.464980
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349056 eV

  energy  without entropy=       -6.73349056  energy(sigma->0) =       -6.73349056
 d Force = 0.1122575E-05[-0.938E-04, 0.961E-04]  d Energy = 0.4484866E-05-0.336E-05
 d Force = 0.2525477E-05[ 0.145E-02,-0.144E-02]  d Ewald  = 0.2525669E-05-0.192E-09
 


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


    POTLOK:  cpu time      0.1374: real time      0.1374


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733491  see above
  kinetic energy EKIN   =         0.012099
  kin. lattice  EKIN_LAT=         0.000000  (temperature  140.40 K)
  nose potential ES     =        -0.056112
  nose kinetic   EPS    =         0.045488
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732016 eV

  maximum distance moved by ions :      0.57E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.397 BETA=-1.425
    WAVPRE:  cpu time      0.0922: real time      0.0923
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0106: real time      0.0106
     LOOP+:  cpu time      2.8162: real time      2.8186


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




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


    POTLOK:  cpu time      0.0689: real time      0.0690
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0318: real time      0.0318
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3507: real time      0.3508

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4711556E-05  (-0.6610800E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.22589E-04    rms(broyden)= 0.22541E-04
  rms(prec ) = 0.54346E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790739
  -Hartree energ DENC   =       -26.55789352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632946
  PAW double counting   =        20.26856479      -20.31355082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852896
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348524 eV

  energy without entropy =       -6.73348524  energy(sigma->0) =       -6.73348524


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




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


    POTLOK:  cpu time      0.0496: real time      0.0496
    SETDIJ:  cpu time      0.0483: real time      0.0485
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3281: real time      0.3283

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1666811E-05  (-0.2321102E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.16383E-04    rms(broyden)= 0.16380E-04
  rms(prec ) = 0.43453E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7120
  2.7120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790739
  -Hartree energ DENC   =       -26.55791452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633151
  PAW double counting   =        20.26853309      -20.31351917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851164
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348691 eV

  energy without entropy =       -6.73348691  energy(sigma->0) =       -6.73348691


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




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


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1089: real time      0.1089
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3325: real time      0.3326

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4267016E-05  (-0.1288107E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.57566E-05    rms(broyden)= 0.57563E-05
  rms(prec ) = 0.13370E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4031
  1.2811  3.5250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790739
  -Hartree energ DENC   =       -26.55793414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633179
  PAW double counting   =        20.26840334      -20.31338930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849668
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349117 eV

  energy without entropy =       -6.73349117  energy(sigma->0) =       -6.73349117


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0323: real time      0.0323
       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) :-0.6527946E-06  (-0.7091039E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790739
  -Hartree energ DENC   =       -26.55792787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633042
  PAW double counting   =        20.26840635      -20.31339230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850225
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349183 eV

  energy without entropy =       -6.73349183  energy(sigma->0) =       -6.73349183


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3887     alpha+bet : -0.0552

 val. band max:      -10.0742511237   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697196080   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9045315156
 Fermi energy:        -9.9976805099

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1697      0.00000
      3       0.2104      0.00000
      4       0.9303      0.00000
      5       0.9319      0.00000
      6       1.3461      0.00000
      7       1.3780      0.00000
      8       1.3885      0.00000
      9       1.8640      0.00000
     10       2.2585      0.00000
     11       2.2700      0.00000
     12       2.6988      0.00000
     13       2.6993      0.00000
     14       2.7339      0.00000
     15       2.8456      0.00000
     16       2.8673      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.001
 -4.033  -6.864   0.000  -0.015  -0.002
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.002
 -0.001  -0.002  -0.000   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.006   0.319   0.042
 -0.406   0.059   0.001  -0.047  -0.006
 -0.006   0.001   0.000  -0.001  -0.000
  0.319  -0.047  -0.001   0.037   0.005
  0.042  -0.006  -0.000   0.005   0.001


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


    CHARGE:  cpu time      0.1427: real time      0.1427
    FORLOC:  cpu time      0.0122: real time      0.0122
    FORNL :  cpu time      0.0140: real time      0.0140
    STRESS:  cpu time      0.0863: real time      0.0863
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0967: real time      0.0967
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.42548    -2.72620    14.99958    -0.04712    -0.35754     2.32325
  Hartree     8.09429     8.05434    10.40928    -0.00614    -0.04660     0.30278
  E(xc)      -5.84308    -5.84683    -5.62585    -0.00059    -0.00448     0.02913
  Local     -15.15546   -14.92558   -28.47480     0.03580     0.27162    -1.76496
  n-local    -5.08918    -5.07588    -5.85865     0.00209     0.01588    -0.10322
  augment     0.25845     0.25931     0.20859     0.00014     0.00103    -0.00667
  Kinetic    20.10456    20.22469    13.14349     0.01893     0.14367    -0.93354
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04616    -0.02640    -1.18860     0.00310     0.02358    -0.15322
  in kB      -0.07395    -0.04230    -1.90436     0.00497     0.03779    -0.24549
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.032      -0.041      -1.904      -0.001       0.039      -0.251

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.255E+01 -.392E+00 0.193E+02   -.293E+01 0.451E+00 -.223E+02   0.578E+00 -.890E-01 0.438E+01   -.192E-05 0.326E-06 0.154E-05
   -.255E+01 0.392E+00 -.193E+02   0.293E+01 -.451E+00 0.223E+02   -.578E+00 0.890E-01 -.438E+01   0.192E-05 -.328E-06 -.154E-05
 -----------------------------------------------------------------------------------------------
   -.103E-08 0.180E-08 0.940E-08   0.000E+00 0.000E+00 0.000E+00   -.679E-09 0.635E-09 0.104E-08   0.168E-08 -.163E-08 -.664E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94775      5.00804      4.60351         0.192596     -0.029696      1.462330
      5.05225      4.99196      5.39649        -0.192596      0.029696     -1.462330
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349183 eV

  energy  without entropy=       -6.73349183  energy(sigma->0) =       -6.73349183
 d Force = 0.1398939E-05[-0.120E-03, 0.122E-03]  d Energy = 0.1267971E-05 0.131E-06
 d Force = 0.3165589E-05[ 0.184E-02,-0.184E-02]  d Ewald  = 0.3165899E-05-0.310E-09
 


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


    POTLOK:  cpu time      0.1378: real time      0.1378


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733492  see above
  kinetic energy EKIN   =         0.015460
  kin. lattice  EKIN_LAT=         0.000000  (temperature  179.41 K)
  nose potential ES     =        -0.062433
  nose kinetic   EPS    =         0.048484
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731981 eV

  maximum distance moved by ions :      0.65E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.412 BETA=-1.444
    WAVPRE:  cpu time      0.0870: real time      0.0870
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0100: real time      0.0101
     LOOP+:  cpu time      1.8208: real time      1.8228


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




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


    POTLOK:  cpu time      0.0695: real time      0.0696
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0315: real time      0.0316
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1057: real time      0.1057
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3521: real time      0.3522

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1005977E-05  (-0.1112951E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.14566E-04    rms(broyden)= 0.14547E-04
  rms(prec ) = 0.33844E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790341
  -Hartree energ DENC   =       -26.55793174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633216
  PAW double counting   =        20.27053096      -20.31551687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849452
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349017 eV

  energy without entropy =       -6.73349017  energy(sigma->0) =       -6.73349017


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




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


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0315: real time      0.0315
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1302: real time      0.1303

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9229480E-06  (-0.5729682E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790341
  -Hartree energ DENC   =       -26.55797462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633818
  PAW double counting   =        20.27062447      -20.31561058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845837
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349109 eV

  energy without entropy =       -6.73349109  energy(sigma->0) =       -6.73349109


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3896     alpha+bet : -0.0552

 val. band max:      -10.0742291869   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1702960722   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9039331148
 Fermi energy:        -9.9977104810

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1703      0.00000
      3       0.2086      0.00000
      4       0.9325      0.00000
      5       0.9394      0.00000
      6       1.3531      0.00000
      7       1.3669      0.00000
      8       1.3855      0.00000
      9       1.8554      0.00000
     10       2.2578      0.00000
     11       2.2672      0.00000
     12       2.6813      0.00000
     13       2.7044      0.00000
     14       2.7556      0.00000
     15       2.8422      0.00000
     16       2.8585      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.001
 -4.033  -6.864   0.000  -0.015  -0.002
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.002
 -0.001  -0.002  -0.000   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.007   0.319   0.047
 -0.406   0.059   0.001  -0.046  -0.007
 -0.007   0.001   0.000  -0.001  -0.000
  0.319  -0.046  -0.001   0.036   0.005
  0.047  -0.007  -0.000   0.005   0.001


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


    CHARGE:  cpu time      0.1392: real time      0.1392
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0140: real time      0.0140
    STRESS:  cpu time      0.0859: real time      0.0859
    FORHAR:  cpu time      0.0119: real time      0.0119
    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      -2.34610    -2.72432    14.91833    -0.05926    -0.39999     2.59949
  Hartree     8.10484     8.05459    10.39849    -0.00772    -0.05213     0.33880
  E(xc)      -5.84210    -5.84681    -5.62687    -0.00074    -0.00501     0.03259
  Local     -15.21613   -14.92701   -28.41269     0.04502     0.30387    -1.97483
  n-local    -5.09269    -5.07596    -5.85506     0.00263     0.01777    -0.11549
  augment     0.25824     0.25930     0.20882     0.00017     0.00116    -0.00747
  Kinetic    20.07285    20.22395    13.17596     0.02381     0.16073    -1.04460
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05136    -0.02653    -1.18327     0.00390     0.02640    -0.17151
  in kB      -0.08229    -0.04250    -1.89582     0.00625     0.04229    -0.27479
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.029      -0.041      -1.895      -0.002       0.043      -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
 -----------------------------------------------------------------------------------------------
   0.286E+01 -.440E+00 0.193E+02   -.329E+01 0.506E+00 -.222E+02   0.648E+00 -.997E-01 0.437E+01   -.149E-04 0.241E-05 0.868E-05
   -.286E+01 0.440E+00 -.193E+02   0.329E+01 -.506E+00 0.222E+02   -.648E+00 0.997E-01 -.437E+01   0.150E-04 -.240E-05 -.869E-05
 -----------------------------------------------------------------------------------------------
   -.572E-08 -.611E-08 0.153E-07   0.000E+00 0.000E+00 0.000E+00   -.331E-09 -.158E-08 0.157E-08   0.202E-07 0.679E-08 -.159E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94140      5.00902      4.60442         0.216006     -0.033282      1.458976
      5.05860      4.99098      5.39558        -0.216006      0.033282     -1.458976
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349109 eV

  energy  without entropy=       -6.73349109  energy(sigma->0) =       -6.73349109
 d Force = 0.1594669E-05[-0.154E-03, 0.157E-03]  d Energy =-0.7358236E-06 0.233E-05
 d Force = 0.3977862E-05[ 0.237E-02,-0.236E-02]  d Ewald  = 0.3978362E-05-0.500E-09
 


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


    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  =        -6.733491  see above
  kinetic energy EKIN   =         0.019884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.74 K)
  nose potential ES     =        -0.068924
  nose kinetic   EPS    =         0.050595
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731935 eV

  maximum distance moved by ions :      0.74E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.423 BETA=-1.458
    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      0.0095
     LOOP+:  cpu time      1.1558: real time      1.1576


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




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


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2739140E-05  (-0.2411553E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394104 magnetization 

 Broyden mixing:
  rms(total) = 0.23017E-04    rms(broyden)= 0.22967E-04
  rms(prec ) = 0.55145E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789841
  -Hartree energ DENC   =       -26.55799801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634479
  PAW double counting   =        20.27300932      -20.31799538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843298
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348743 eV

  energy without entropy =       -6.73348743  energy(sigma->0) =       -6.73348743


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0315: real time      0.0315
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1058: real time      0.1058
    MIXING:  cpu time      0.0971: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3333: real time      0.3336

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1853827E-05  (-0.1575075E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.15107E-04    rms(broyden)= 0.15102E-04
  rms(prec ) = 0.42521E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9134
  0.9134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789841
  -Hartree energ DENC   =       -26.55788407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632667
  PAW double counting   =        20.27288422      -20.31786976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853117
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348928 eV

  energy without entropy =       -6.73348928  energy(sigma->0) =       -6.73348928


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1034
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3278: real time      0.3280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1993425E-05  (-0.1573262E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.10320E-04    rms(broyden)= 0.10319E-04
  rms(prec ) = 0.30842E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3709
  0.9726  3.7691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789841
  -Hartree energ DENC   =       -26.55791478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633025
  PAW double counting   =        20.27301008      -20.31799586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850580
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349128 eV

  energy without entropy =       -6.73349128  energy(sigma->0) =       -6.73349128


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0315: real time      0.0315
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1057: real time      0.1057
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3340: real time      0.3341

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3459929E-05  (-0.1027574E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.47055E-05    rms(broyden)= 0.47054E-05
  rms(prec ) = 0.67159E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3522
  4.3682  1.0504  1.6380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789841
  -Hartree energ DENC   =       -26.55796491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633622
  PAW double counting   =        20.27319379      -20.31818004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846463
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349474 eV

  energy without entropy =       -6.73349474  energy(sigma->0) =       -6.73349474


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0514
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1269: real time      0.1270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1669290E-06  (-0.1064855E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789841
  -Hartree energ DENC   =       -26.55792457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633007
  PAW double counting   =        20.27306450      -20.31805046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849928
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349490 eV

  energy without entropy =       -6.73349490  energy(sigma->0) =       -6.73349490


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3871     alpha+bet : -0.0552

 val. band max:      -10.0742496406   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1682249739   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9060246666
 Fermi energy:        -9.9976381441

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1682      0.00000
      3       0.2095      0.00000
      4       0.9325      0.00000
      5       0.9350      0.00000
      6       1.3467      0.00000
      7       1.3770      0.00000
      8       1.3937      0.00000
      9       1.8507      0.00000
     10       2.2740      0.00000
     11       2.2759      0.00000
     12       2.6935      0.00000
     13       2.6994      0.00000
     14       2.7416      0.00000
     15       2.8444      0.00000
     16       2.8742      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.001
 -4.033  -6.864   0.000  -0.015  -0.002
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.003
 -0.001  -0.002  -0.000   0.003  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.008   0.318   0.053
 -0.406   0.059   0.001  -0.046  -0.008
 -0.008   0.001   0.000  -0.001  -0.000
  0.318  -0.046  -0.001   0.036   0.006
  0.053  -0.008  -0.000   0.006   0.001


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


    CHARGE:  cpu time      0.1382: real time      0.1382
    FORLOC:  cpu time      0.0122: real time      0.0122
    FORNL :  cpu time      0.0138: real time      0.0138
    STRESS:  cpu time      0.0863: real time      0.0864
    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      -2.24523    -2.72194    14.81506    -0.07468    -0.44768     2.90984
  Hartree     8.11824     8.05490    10.38477    -0.00973    -0.05835     0.37924
  E(xc)      -5.84083    -5.84677    -5.62815    -0.00094    -0.00561     0.03649
  Local     -15.29324   -14.92883   -28.33375     0.05673     0.34010    -2.21059
  n-local    -5.09715    -5.07606    -5.85049     0.00331     0.01989    -0.12928
  augment     0.25795     0.25929     0.20912     0.00021     0.00129    -0.00836
  Kinetic    20.03254    20.22299    13.21721     0.03000     0.17989    -1.16926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05798    -0.02668    -1.17649     0.00491     0.02954    -0.19192
  in kB      -0.09289    -0.04274    -1.88495     0.00787     0.04732    -0.30749
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.024      -0.041      -1.883      -0.003       0.049      -0.319

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.321E+01 -.494E+00 0.192E+02   -.369E+01 0.568E+00 -.221E+02   0.727E+00 -.112E+00 0.436E+01   0.141E-05 -.218E-06 0.355E-05
   -.321E+01 0.494E+00 -.192E+02   0.369E+01 -.568E+00 0.221E+02   -.727E+00 0.112E+00 -.436E+01   -.142E-05 0.219E-06 -.354E-05
 -----------------------------------------------------------------------------------------------
   0.399E-08 0.295E-09 -.110E-07   0.000E+00 0.000E+00 0.000E+00   0.196E-08 -.350E-10 -.106E-08   -.383E-08 0.679E-09 0.276E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93421      5.01012      4.60558         0.242571     -0.037360      1.454686
      5.06579      4.98988      5.39442        -0.242571      0.037360     -1.454686
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349490 eV

  energy  without entropy=       -6.73349490  energy(sigma->0) =       -6.73349490
 d Force = 0.1449192E-05[-0.199E-03, 0.202E-03]  d Energy = 0.3812022E-05-0.236E-05
 d Force = 0.5002670E-05[ 0.305E-02,-0.304E-02]  d Ewald  = 0.5003478E-05-0.808E-09
 


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


    POTLOK:  cpu time      0.1375: real time      0.1376


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733495  see above
  kinetic energy EKIN   =         0.025667
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.85 K)
  nose potential ES     =        -0.075511
  nose kinetic   EPS    =         0.051452
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731887 eV

  maximum distance moved by ions :      0.84E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.428 BETA=-1.467
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      2.1382: real time      2.1403


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    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      0.1103: real time      0.1103
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3502: real time      0.3504

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8673327E-05  (-0.3675839E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.25429E-04    rms(broyden)= 0.25358E-04
  rms(prec ) = 0.64832E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789213
  -Hartree energ DENC   =       -26.55777682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631577
  PAW double counting   =        20.27562351      -20.32060892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14861815
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348606 eV

  energy without entropy =       -6.73348606  energy(sigma->0) =       -6.73348606


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0496
    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      0.1028: real time      0.1028
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3286: real time      0.3287

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2478366E-05  (-0.1009476E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.16981E-04    rms(broyden)= 0.16975E-04
  rms(prec ) = 0.50781E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3632
  1.3632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789213
  -Hartree energ DENC   =       -26.55789298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633121
  PAW double counting   =        20.27578571      -20.32077166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851937
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348854 eV

  energy without entropy =       -6.73348854  energy(sigma->0) =       -6.73348854


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0495: real time      0.0496
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1043
    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) :-0.4067033E-05  (-0.6155201E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.91905E-05    rms(broyden)= 0.91898E-05
  rms(prec ) = 0.28480E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8336
  1.0999  4.5673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789213
  -Hartree energ DENC   =       -26.55793208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633372
  PAW double counting   =        20.27576423      -20.32075032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848671
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349261 eV

  energy without entropy =       -6.73349261  energy(sigma->0) =       -6.73349261


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3259: real time      0.3259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2992300E-05  (-0.9934983E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.30413E-05    rms(broyden)= 0.30412E-05
  rms(prec ) = 0.61286E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6762
  4.9719  1.0302  2.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789213
  -Hartree energ DENC   =       -26.55794363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633302
  PAW double counting   =        20.27571820      -20.32070423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847752
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349560 eV

  energy without entropy =       -6.73349560  energy(sigma->0) =       -6.73349560


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0497
    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      0.1287: real time      0.1288

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2556798E-06  (-0.2512657E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789213
  -Hartree energ DENC   =       -26.55791199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632848
  PAW double counting   =        20.27571643      -20.32070230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850503
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349586 eV

  energy without entropy =       -6.73349586  energy(sigma->0) =       -6.73349586


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3881     alpha+bet : -0.0552

 val. band max:      -10.0742525155   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689567050   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9052958105
 Fermi energy:        -9.9976213874

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1690      0.00000
      3       0.2102      0.00000
      4       0.9316      0.00000
      5       0.9322      0.00000
      6       1.3401      0.00000
      7       1.3791      0.00000
      8       1.3950      0.00000
      9       1.8580      0.00000
     10       2.2690      0.00000
     11       2.2733      0.00000
     12       2.6988      0.00000
     13       2.7004      0.00000
     14       2.7337      0.00000
     15       2.8362      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
 -2.341  -4.033   0.000  -0.007  -0.001
 -4.033  -6.864   0.000  -0.015  -0.003
  0.000   0.000  -0.341  -0.000  -0.000
 -0.007  -0.015  -0.000  -0.325   0.003
 -0.001  -0.003  -0.000   0.003  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.009   0.317   0.060
 -0.406   0.059   0.001  -0.046  -0.009
 -0.009   0.001   0.000  -0.001  -0.000
  0.317  -0.046  -0.001   0.036   0.007
  0.060  -0.009  -0.000   0.007   0.001


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


    CHARGE:  cpu time      0.1356: real time      0.1357
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: 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      0.0992: 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      -2.11685    -2.71891    14.68365    -0.09430    -0.50115     3.25781
  Hartree     8.13529     8.05531    10.36731    -0.01229    -0.06531     0.42459
  E(xc)      -5.83923    -5.84673    -5.62979    -0.00118    -0.00628     0.04085
  Local     -15.39137   -14.93115   -28.23330     0.07164     0.38072    -2.47494
  n-local    -5.10282    -5.07619    -5.84469     0.00418     0.02227    -0.14473
  augment     0.25756     0.25928     0.20951     0.00027     0.00144    -0.00936
  Kinetic    19.98125    20.22178    13.26971     0.03789     0.20137    -1.30908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06642    -0.02686    -1.16785     0.00620     0.03306    -0.21487
  in kB      -0.10641    -0.04304    -1.87111     0.00994     0.05296    -0.34426
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.018      -0.041      -1.868      -0.004       0.055      -0.360

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.361E+01 -.555E+00 0.192E+02   -.415E+01 0.638E+00 -.221E+02   0.818E+00 -.126E+00 0.434E+01   -.566E-06 0.879E-07 0.876E-06
   -.361E+01 0.555E+00 -.192E+02   0.415E+01 -.638E+00 0.221E+02   -.818E+00 0.126E+00 -.434E+01   0.555E-06 -.859E-07 -.912E-06
 -----------------------------------------------------------------------------------------------
   0.123E-08 -.245E-09 0.406E-07   0.000E+00 0.000E+00 0.000E+00   -.812E-09 0.153E-09 0.534E-08   -.116E-07 0.201E-08 -.360E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92606      5.01137      4.60706         0.272636     -0.041994      1.449236
      5.07394      4.98863      5.39294        -0.272636      0.041994     -1.449236
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349586 eV

  energy  without entropy=       -6.73349586  energy(sigma->0) =       -6.73349586
 d Force = 0.9936501E-06[-0.258E-03, 0.260E-03]  d Energy = 0.9531224E-06 0.405E-07
 d Force = 0.6281087E-05[ 0.394E-02,-0.393E-02]  d Ewald  = 0.6282395E-05-0.131E-08
 


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


    POTLOK:  cpu time      0.1366: real time      0.1367


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733496  see above
  kinetic energy EKIN   =         0.033128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.44 K)
  nose potential ES     =        -0.082100
  nose kinetic   EPS    =         0.050635
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731833 eV

  maximum distance moved by ions :      0.95E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.425 BETA=-1.466
    WAVPRE:  cpu time      0.0832: 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      2.1242: real time      2.1262


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0673
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3452: real time      0.3454

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1374276E-05  (-0.3189667E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.10515E-04    rms(broyden)= 0.10071E-04
  rms(prec ) = 0.25014E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788428
  -Hartree energ DENC   =       -26.55795331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633619
  PAW double counting   =        20.27852104      -20.32350714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846170
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349423 eV

  energy without entropy =       -6.73349423  energy(sigma->0) =       -6.73349423


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0496
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0308: real time      0.0309
       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) :-0.7263684E-06  (-0.3140414E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788428
  -Hartree energ DENC   =       -26.55794849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633502
  PAW double counting   =        20.27849656      -20.32348260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846616
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349495 eV

  energy without entropy =       -6.73349495  energy(sigma->0) =       -6.73349495


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3893     alpha+bet : -0.0552

 val. band max:      -10.0742330778   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697392843   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9044937934
 Fermi energy:        -9.9977106172

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1697      0.00000
      3       0.2083      0.00000
      4       0.9328      0.00000
      5       0.9397      0.00000
      6       1.3532      0.00000
      7       1.3690      0.00000
      8       1.3848      0.00000
      9       1.8550      0.00000
     10       2.2575      0.00000
     11       2.2679      0.00000
     12       2.6849      0.00000
     13       2.7033      0.00000
     14       2.7525      0.00000
     15       2.8459      0.00000
     16       2.8591      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.002
 -4.033  -6.864   0.000  -0.015  -0.003
  0.000   0.000  -0.341  -0.001  -0.000
 -0.007  -0.015  -0.001  -0.326   0.003
 -0.002  -0.003  -0.000   0.003  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.010   0.315   0.067
 -0.406   0.059   0.002  -0.046  -0.010
 -0.010   0.002   0.000  -0.001  -0.000
  0.315  -0.046  -0.001   0.036   0.008
  0.067  -0.010  -0.000   0.008   0.002


------------------------ 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      0.0845: real time      0.0845
    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      -1.95366    -2.71505    14.51660    -0.11924    -0.56078     3.64599
  Hartree     8.15697     8.05582    10.34511    -0.01554    -0.07309     0.47519
  E(xc)      -5.83720    -5.84669    -5.63188    -0.00149    -0.00703     0.04572
  Local     -15.51611   -14.93409   -28.10560     0.09059     0.42603    -2.76985
  n-local    -5.11002    -5.07636    -5.83730     0.00529     0.02491    -0.16198
  augment     0.25706     0.25927     0.21001     0.00034     0.00160    -0.01047
  Kinetic    19.91606    20.22024    13.33645     0.04791     0.22534    -1.46510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07716    -0.02712    -1.15688     0.00784     0.03699    -0.24051
  in kB      -0.12362    -0.04344    -1.85352     0.01256     0.05926    -0.38534
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.63 kB
  Total+kin.    -0.011      -0.041      -1.849      -0.005       0.063      -0.408

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.405E+01 -.624E+00 0.191E+02   -.467E+01 0.718E+00 -.219E+02   0.919E+00 -.141E+00 0.432E+01   -.760E-05 0.127E-05 0.674E-05
   -.405E+01 0.624E+00 -.191E+02   0.467E+01 -.718E+00 0.219E+02   -.919E+00 0.141E+00 -.432E+01   0.757E-05 -.128E-05 -.670E-05
 -----------------------------------------------------------------------------------------------
   0.156E-07 0.165E-07 -.569E-07   0.000E+00 0.000E+00 0.000E+00   0.101E-07 0.307E-08 -.146E-07   -.243E-07 -.998E-08 0.439E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91685      5.01279      4.60895         0.306575     -0.047236      1.442282
      5.08315      4.98721      5.39105        -0.306575      0.047236     -1.442282
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349495 eV

  energy  without entropy=       -6.73349495  energy(sigma->0) =       -6.73349495
 d Force = 0.1124105E-05[-0.332E-03, 0.334E-03]  d Energy =-0.9035876E-06 0.203E-05
 d Force = 0.7846226E-05[ 0.508E-02,-0.507E-02]  d Ewald  = 0.7848333E-05-0.211E-08
 


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


    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  =        -6.733495  see above
  kinetic energy EKIN   =         0.042549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  493.76 K)
  nose potential ES     =        -0.088567
  nose kinetic   EPS    =         0.047728
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731785 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.413 BETA=-1.456
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1384: real time      1.1400


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0678
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0970: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3478: real time      0.3482

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2102978E-05  (-0.5773910E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394099 magnetization 

 Broyden mixing:
  rms(total) = 0.23120E-04    rms(broyden)= 0.22589E-04
  rms(prec ) = 0.36147E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787458
  -Hartree energ DENC   =       -26.55789870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632847
  PAW double counting   =        20.28058346      -20.32556904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850152
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349633 eV

  energy without entropy =       -6.73349633  energy(sigma->0) =       -6.73349633


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6089679E-06  (-0.5832046E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394099 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787458
  -Hartree energ DENC   =       -26.55771862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630141
  PAW double counting   =        20.28036723      -20.32535203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14865592
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349694 eV

  energy without entropy =       -6.73349694  energy(sigma->0) =       -6.73349694


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.3925     alpha+bet : -0.0552

 val. band max:      -10.0743279618   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1727314924   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9015964694
 Fermi energy:        -9.9978110708

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1727      0.00000
      3       0.2068      0.00000
      4       0.9315      0.00000
      5       0.9418      0.00000
      6       1.3506      0.00000
      7       1.3662      0.00000
      8       1.3822      0.00000
      9       1.8378      0.00000
     10       2.2634      0.00000
     11       2.2646      0.00000
     12       2.6734      0.00000
     13       2.6993      0.00000
     14       2.7577      0.00000
     15       2.8414      0.00000
     16       2.8581      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.002
 -4.033  -6.864   0.001  -0.015  -0.003
  0.000   0.001  -0.341  -0.001  -0.000
 -0.007  -0.015  -0.001  -0.326   0.004
 -0.002  -0.003  -0.000   0.004  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.012   0.313   0.075
 -0.406   0.059   0.002  -0.046  -0.011
 -0.012   0.002   0.000  -0.001  -0.000
  0.313  -0.046  -0.001   0.035   0.008
  0.075  -0.011  -0.000   0.008   0.002


------------------------ 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      0.0132: 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      0.0970: 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      -1.74717    -2.71018    14.30522    -0.15080    -0.62672     4.07519
  Hartree     8.18442     8.05648    10.31706    -0.01965    -0.08168     0.53112
  E(xc)      -5.83459    -5.84659    -5.63448    -0.00189    -0.00786     0.05110
  Local     -15.67396   -14.93783   -27.94407     0.11456     0.47612    -3.09592
  n-local    -5.11916    -5.07658    -5.82798     0.00669     0.02784    -0.18104
  augment     0.25646     0.25926     0.21063     0.00043     0.00179    -0.01171
  Kinetic    19.83362    20.21834    13.42092     0.06059     0.25183    -1.63756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09062    -0.02735    -1.14295     0.00992     0.04133    -0.26881
  in kB      -0.14520    -0.04381    -1.83121     0.01590     0.06621    -0.43068
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -0.62 kB
  Total+kin.    -0.003      -0.040      -1.824      -0.006       0.071      -0.464

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.456E+01 -.701E+00 0.189E+02   -.525E+01 0.807E+00 -.218E+02   0.103E+01 -.159E+00 0.430E+01   -.180E-04 0.278E-05 -.508E-04
   -.456E+01 0.701E+00 -.189E+02   0.525E+01 -.807E+00 0.218E+02   -.103E+01 0.159E+00 -.430E+01   0.180E-04 -.275E-05 0.507E-04
 -----------------------------------------------------------------------------------------------
   -.664E-07 -.886E-08 0.119E-06   0.000E+00 0.000E+00 0.000E+00   -.339E-07 -.691E-09 0.223E-07   0.114E-07 0.336E-07 -.948E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90649      5.01438      4.61135         0.344733     -0.053117      1.433437
      5.09351      4.98562      5.38865        -0.344733      0.053117     -1.433437
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349694 eV

  energy  without entropy=       -6.73349694  energy(sigma->0) =       -6.73349694
 d Force = 0.2203386E-05[-0.424E-03, 0.428E-03]  d Energy = 0.1985577E-05 0.218E-06
 d Force = 0.9706904E-05[ 0.650E-02,-0.648E-02]  d Ewald  = 0.9700361E-05 0.654E-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  =        -6.733497  see above
  kinetic energy EKIN   =         0.054054
  kin. lattice  EKIN_LAT=         0.000000  (temperature  627.27 K)
  nose potential ES     =        -0.094756
  nose kinetic   EPS    =         0.042434
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731765 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.389 BETA=-1.433
    WAVPRE:  cpu time      0.0833: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1350: real time      1.1369


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0677
    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      0.1036
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3473: real time      0.3475

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2447717E-05  (-0.9158014E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394120 magnetization 

 Broyden mixing:
  rms(total) = 0.47041E-04    rms(broyden)= 0.46585E-04
  rms(prec ) = 0.66291E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786274
  -Hartree energ DENC   =       -26.55747229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18626706
  PAW double counting   =        20.28159245      -20.32657618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14885898
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349878 eV

  energy without entropy =       -6.73349878  energy(sigma->0) =       -6.73349878


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8579731E-06  (-0.3433362E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394120 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786274
  -Hartree energ DENC   =       -26.55779132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631417
  PAW double counting   =        20.28216159      -20.32714698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14858626
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349963 eV

  energy without entropy =       -6.73349963  energy(sigma->0) =       -6.73349963


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.3963     alpha+bet : -0.0552

 val. band max:      -10.0742931291   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1763129535   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8979801756
 Fermi energy:        -9.9977919081

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1763      0.00000
      3       0.2052      0.00000
      4       0.9301      0.00000
      5       0.9435      0.00000
      6       1.3463      0.00000
      7       1.3623      0.00000
      8       1.3788      0.00000
      9       1.8284      0.00000
     10       2.2590      0.00000
     11       2.2601      0.00000
     12       2.6655      0.00000
     13       2.6965      0.00000
     14       2.7606      0.00000
     15       2.8366      0.00000
     16       2.8555      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.002
 -4.033  -6.864   0.001  -0.014  -0.004
  0.000   0.001  -0.341  -0.001  -0.000
 -0.007  -0.014  -0.001  -0.326   0.004
 -0.002  -0.004  -0.000   0.004  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.013   0.311   0.085
 -0.406   0.059   0.002  -0.045  -0.012
 -0.013   0.002   0.000  -0.001  -0.000
  0.311  -0.045  -0.001   0.035   0.009
  0.085  -0.012  -0.000   0.009   0.003


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


    CHARGE:  cpu time      0.1342: real time      0.1342
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    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      -1.48821    -2.70406    14.04014    -0.19036    -0.69860     4.54326
  Hartree     8.21882     8.05729    10.28184    -0.02481    -0.09105     0.59212
  E(xc)      -5.83138    -5.84653    -5.63779    -0.00239    -0.00876     0.05696
  Local     -15.87189   -14.94248   -27.74145     0.14462     0.53073    -3.45150
  n-local    -5.13059    -5.07684    -5.81627     0.00845     0.03104    -0.20184
  augment     0.25574     0.25923     0.21141     0.00055     0.00200    -0.01306
  Kinetic    19.73019    20.21591    13.52680     0.07648     0.28072    -1.82563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10758    -0.02774    -1.12558     0.01253     0.04608    -0.29969
  in kB      -0.17236    -0.04444    -1.80338     0.02008     0.07382    -0.48015
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -0.61 kB
  Total+kin.     0.005      -0.040      -1.791      -0.007       0.081      -0.527

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.512E+01 -.788E+00 0.188E+02   -.590E+01 0.907E+00 -.216E+02   0.116E+01 -.179E+00 0.426E+01   -.169E-04 0.276E-05 -.358E-04
   -.512E+01 0.788E+00 -.188E+02   0.590E+01 -.907E+00 0.216E+02   -.116E+01 0.179E+00 -.426E+01   0.169E-04 -.264E-05 0.357E-04
 -----------------------------------------------------------------------------------------------
   0.104E-06 -.128E-06 0.988E-07   0.000E+00 0.000E+00 0.000E+00   0.275E-07 -.348E-07 0.187E-07   -.919E-07 0.122E-06 -.876E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89493      5.01616      4.61438         0.387289     -0.059644      1.422239
      5.10507      4.98384      5.38562        -0.387289      0.059644     -1.422239
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349963 eV

  energy  without entropy=       -6.73349963  energy(sigma->0) =       -6.73349963
 d Force = 0.4179048E-05[-0.533E-03, 0.542E-03]  d Energy = 0.2696722E-05 0.148E-05
 d Force = 0.1182312E-04[ 0.821E-02,-0.818E-02]  d Ewald  = 0.1183811E-04-0.150E-07
 


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


    POTLOK:  cpu time      0.1365: real time      0.1365


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733500  see above
  kinetic energy EKIN   =         0.067425
  kin. lattice  EKIN_LAT=         0.000000  (temperature  782.43 K)
  nose potential ES     =        -0.100478
  nose kinetic   EPS    =         0.034758
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731795 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.351 BETA=-1.394
    WAVPRE:  cpu time      0.0832: 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      1.1327: real time      1.1343


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0680
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1033
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3428: real time      0.3430

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6498320E-05  (-0.1170764E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.44102E-04    rms(broyden)= 0.43116E-04
  rms(prec ) = 0.55082E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784865
  -Hartree energ DENC   =       -26.55823166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638037
  PAW double counting   =        20.28320262      -20.32819076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14820092
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350527 eV

  energy without entropy =       -6.73350527  energy(sigma->0) =       -6.73350527


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3802122E-06  (-0.4366587E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784865
  -Hartree energ DENC   =       -26.55804314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635175
  PAW double counting   =        20.28278840      -20.32777523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836251
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350565 eV

  energy without entropy =       -6.73350565  energy(sigma->0) =       -6.73350565


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3947     alpha+bet : -0.0552

 val. band max:      -10.0741812557   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1752280169   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8989532389
 Fermi energy:        -9.9976554399

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1752      0.00000
      3       0.2064      0.00000
      4       0.9303      0.00000
      5       0.9401      0.00000
      6       1.3441      0.00000
      7       1.3650      0.00000
      8       1.3831      0.00000
      9       1.8375      0.00000
     10       2.2583      0.00000
     11       2.2634      0.00000
     12       2.6777      0.00000
     13       2.6966      0.00000
     14       2.7503      0.00000
     15       2.8368      0.00000
     16       2.8598      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.002
 -4.033  -6.864   0.001  -0.014  -0.004
  0.000   0.001  -0.341  -0.001  -0.000
 -0.007  -0.014  -0.001  -0.326   0.005
 -0.002  -0.004  -0.000   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.015   0.308   0.095
 -0.406   0.059   0.002  -0.045  -0.014
 -0.015   0.002   0.000  -0.002  -0.000
  0.308  -0.045  -0.002   0.034   0.010
  0.095  -0.014  -0.000   0.010   0.003


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.16813    -2.69651    13.71249    -0.23926    -0.77547     5.04379
  Hartree     8.26131     8.05826    10.23827    -0.03118    -0.10106     0.65735
  E(xc)      -5.82744    -5.84648    -5.64192    -0.00300    -0.00972     0.06324
  Local     -16.11653   -14.94824   -27.49092     0.18176     0.58912    -3.83172
  n-local    -5.14470    -5.07714    -5.80176     0.01062     0.03445    -0.22406
  augment     0.25486     0.25919     0.21237     0.00068     0.00223    -0.01450
  Kinetic    19.60220    20.21276    13.65760     0.09613     0.31160    -2.02671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12868    -0.02841    -1.10412     0.01574     0.05114    -0.33261
  in kB      -0.20617    -0.04552    -1.76900     0.02522     0.08194    -0.53290
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -0.59 kB
  Total+kin.     0.009      -0.040      -1.750      -0.008       0.092      -0.597

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.574E+01 -.883E+00 0.186E+02   -.661E+01 0.102E+01 -.214E+02   0.130E+01 -.200E+00 0.422E+01   0.100E-04 -.128E-05 0.370E-04
   -.574E+01 0.883E+00 -.186E+02   0.661E+01 -.102E+01 0.214E+02   -.130E+01 0.200E+00 -.422E+01   -.102E-04 0.121E-05 -.372E-04
 -----------------------------------------------------------------------------------------------
   0.860E-07 0.411E-07 0.130E-06   0.000E+00 0.000E+00 0.000E+00   0.300E-07 -.907E-09 0.251E-08   -.163E-06 -.754E-07 -.128E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88220      5.01811      4.61817         0.434215     -0.066828      1.408103
      5.11780      4.98189      5.38183        -0.434215      0.066828     -1.408103
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350565 eV

  energy  without entropy=       -6.73350565  energy(sigma->0) =       -6.73350565
 d Force = 0.5464579E-05[-0.660E-03, 0.670E-03]  d Energy = 0.6020559E-05-0.556E-06
 d Force = 0.1407624E-04[ 0.101E-01,-0.101E-01]  d Ewald  = 0.1409372E-04-0.175E-07
 


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


    POTLOK:  cpu time      0.1370: real time      0.1370


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733506  see above
  kinetic energy EKIN   =         0.081880
  kin. lattice  EKIN_LAT=         0.000000  (temperature  950.17 K)
  nose potential ES     =        -0.105513
  nose kinetic   EPS    =         0.025239
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731900 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.298 BETA=-1.339
    WAVPRE:  cpu time      0.0832: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1306: real time      1.1322


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1041
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3478: real time      0.3479

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3121149E-05  (-0.1885488E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.21894E-04    rms(broyden)= 0.18340E-04
  rms(prec ) = 0.33522E-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  =         9.84783239
  -Hartree energ DENC   =       -26.55792329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633534
  PAW double counting   =        20.28091221      -20.32589730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845417
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350840 eV

  energy without entropy =       -6.73350840  energy(sigma->0) =       -6.73350840


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7056931E-06  (-0.3095000E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783239
  -Hartree energ DENC   =       -26.55793319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633583
  PAW double counting   =        20.28099063      -20.32597609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844509
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350910 eV

  energy without entropy =       -6.73350910  energy(sigma->0) =       -6.73350910


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3925     alpha+bet : -0.0552

 val. band max:      -10.0742225474   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1727768848   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9014456625
 Fermi energy:        -9.9976691318

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1728      0.00000
      3       0.2126      0.00000
      4       0.9227      0.00000
      5       0.9308      0.00000
      6       1.3429      0.00000
      7       1.3754      0.00000
      8       1.3837      0.00000
      9       1.8716      0.00000
     10       2.2429      0.00000
     11       2.2632      0.00000
     12       2.6933      0.00000
     13       2.6963      0.00000
     14       2.7338      0.00000
     15       2.8420      0.00000
     16       2.8644      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.002
 -4.033  -6.864   0.001  -0.014  -0.005
  0.000   0.001  -0.341  -0.001  -0.000
 -0.007  -0.014  -0.001  -0.327   0.005
 -0.002  -0.005  -0.000   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.016   0.304   0.106
 -0.406   0.059   0.002  -0.044  -0.015
 -0.016   0.002   0.000  -0.002  -0.001
  0.304  -0.044  -0.002   0.033   0.012
  0.106  -0.015  -0.001   0.012   0.004


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


    CHARGE:  cpu time      0.1338: real time      0.1338
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0926: real time      0.0926
    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      -0.78065    -2.68737    13.31585    -0.29845    -0.85553     5.56523
  Hartree     8.31281     8.05950    10.18560    -0.03890    -0.11150     0.72530
  E(xc)      -5.82258    -5.84634    -5.64684    -0.00374    -0.01073     0.06979
  Local     -16.41273   -14.95523   -27.18777     0.22673     0.64994    -4.22785
  n-local    -5.16182    -5.07755    -5.78425     0.01324     0.03801    -0.24722
  augment     0.25376     0.25916     0.21353     0.00086     0.00246    -0.01599
  Kinetic    19.44747    20.20918    13.81611     0.11991     0.34376    -2.23621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15400    -0.02891    -1.07805     0.01966     0.05641    -0.36696
  in kB      -0.24674    -0.04632    -1.72723     0.03149     0.09039    -0.58794
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -0.58 kB
  Total+kin.     0.005      -0.040      -1.699      -0.007       0.103      -0.673

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

  length of vectors
    10.000000000 10.000000000 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 -.986E+00 0.184E+02   -.739E+01 0.114E+01 -.212E+02   0.145E+01 -.224E+00 0.417E+01   0.785E-05 -.107E-05 0.253E-07
   -.642E+01 0.986E+00 -.184E+02   0.739E+01 -.114E+01 0.212E+02   -.145E+01 0.224E+00 -.417E+01   -.782E-05 0.799E-06 0.647E-07
 -----------------------------------------------------------------------------------------------
   0.258E-07 0.188E-06 -.617E-07   0.000E+00 0.000E+00 0.000E+00   0.111E-07 0.524E-07 -.261E-07   0.297E-07 -.272E-06 0.900E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86842      5.02023      4.62280         0.485086     -0.074636      1.391023
      5.13158      4.97977      5.37720        -0.485086      0.074636     -1.391023
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350910 eV

  energy  without entropy=       -6.73350910  energy(sigma->0) =       -6.73350910
 d Force = 0.4597299E-05[-0.792E-03, 0.801E-03]  d Energy = 0.3446630E-05 0.115E-05
 d Force = 0.1624609E-04[ 0.121E-01,-0.121E-01]  d Ewald  = 0.1625643E-04-0.103E-07
 


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


    POTLOK:  cpu time      0.1367: real time      0.1368


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733509  see above
  kinetic energy EKIN   =         0.095926
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1113.17 K)
  nose potential ES     =        -0.109624
  nose kinetic   EPS    =         0.015133
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732073 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.231 BETA=-1.269
    WAVPRE:  cpu time      0.0907: real time      0.0907
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0103: real time      0.0104
     LOOP+:  cpu time      1.1500: real time      1.1515


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1087: real time      0.1087
    MIXING:  cpu time      0.0967: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3484: real time      0.3486

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9818294E-06  (-0.2859153E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394118 magnetization 

 Broyden mixing:
  rms(total) = 0.25608E-04    rms(broyden)= 0.20914E-04
  rms(prec ) = 0.40176E-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  =         9.84781436
  -Hartree energ DENC   =       -26.55785220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632370
  PAW double counting   =        20.27829019      -20.32327611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849574
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350938 eV

  energy without entropy =       -6.73350938  energy(sigma->0) =       -6.73350938


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0309: real time      0.0310
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1088: real time      0.1088
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3367: real time      0.3369

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1199006E-05  (-0.1714374E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.13131E-04    rms(broyden)= 0.12747E-04
  rms(prec ) = 0.29974E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9622
  0.9622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781436
  -Hartree energ DENC   =       -26.55795185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633820
  PAW double counting   =        20.27839537      -20.32338171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841137
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351058 eV

  energy without entropy =       -6.73351058  energy(sigma->0) =       -6.73351058


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1054: real time      0.1054
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3284: real time      0.3286

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1049629E-05  (-0.3792699E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.88971E-05    rms(broyden)= 0.88715E-05
  rms(prec ) = 0.23389E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0250
  1.0609  2.9890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781436
  -Hartree energ DENC   =       -26.55793705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633586
  PAW double counting   =        20.27834031      -20.32332644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842509
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351163 eV

  energy without entropy =       -6.73351163  energy(sigma->0) =       -6.73351163


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0495: real time      0.0496
    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      0.1051: real time      0.1051
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      0.3287: real time      0.3288

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2283019E-05  (-0.2508393E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.57479E-05    rms(broyden)= 0.57456E-05
  rms(prec ) = 0.81718E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7499
  2.9580  1.1459  1.1459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781436
  -Hartree energ DENC   =       -26.55787809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632721
  PAW double counting   =        20.27821545      -20.32320094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847833
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351391 eV

  energy without entropy =       -6.73351391  energy(sigma->0) =       -6.73351391


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    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      0.1304: real time      0.1305

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1846413E-06  (-0.9306689E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781436
  -Hartree energ DENC   =       -26.55789544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632953
  PAW double counting   =        20.27827666      -20.32326240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846323
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351409 eV

  energy without entropy =       -6.73351409  energy(sigma->0) =       -6.73351409


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3870     alpha+bet : -0.0552

 val. band max:      -10.0742316132   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1678993658   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9063322475
 Fermi energy:        -9.9975946651

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1679      0.00000
      3       0.2095      0.00000
      4       0.9326      0.00000
      5       0.9347      0.00000
      6       1.3424      0.00000
      7       1.3784      0.00000
      8       1.3968      0.00000
      9       1.8589      0.00000
     10       2.2693      0.00000
     11       2.2749      0.00000
     12       2.6980      0.00000
     13       2.7009      0.00000
     14       2.7358      0.00000
     15       2.8362      0.00000
     16       2.8785      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000  -0.007  -0.003
 -4.033  -6.864   0.001  -0.014  -0.005
  0.000   0.001  -0.341  -0.001  -0.000
 -0.007  -0.014  -0.001  -0.327   0.005
 -0.003  -0.005  -0.000   0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.018   0.299   0.118
 -0.406   0.059   0.003  -0.044  -0.017
 -0.018   0.003   0.000  -0.002  -0.001
  0.299  -0.044  -0.002   0.032   0.013
  0.118  -0.017  -0.001   0.013   0.005


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


    CHARGE:  cpu time      0.1355: real time      0.1357
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0851: real time      0.0852
    FORHAR:  cpu time      0.0114: real time      0.0114
    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      -0.32427    -2.67660    12.84868    -0.36815    -0.93622     6.09079
  Hartree     8.37344     8.06093    10.12352    -0.04798    -0.12202     0.79381
  E(xc)      -5.81688    -5.84621    -5.65267    -0.00462    -0.01174     0.07638
  Local     -16.76158   -14.96345   -26.83066     0.27968     0.71124    -4.62713
  n-local    -5.18197    -5.07802    -5.76362     0.01634     0.04159    -0.27057
  augment     0.25241     0.25913     0.21488     0.00106     0.00269    -0.01750
  Kinetic    19.26512    20.20487    14.00275     0.14792     0.37619    -2.44744
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18398    -0.02959    -1.04737     0.02425     0.06174    -0.40166
  in kB      -0.29477    -0.04741    -1.67807     0.03885     0.09892    -0.64353
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -0.56 kB
  Total+kin.    -0.013      -0.041      -1.637      -0.004       0.115      -0.751

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.713E+01 -.110E+01 0.181E+02   -.820E+01 0.126E+01 -.209E+02   0.162E+01 -.248E+00 0.411E+01   -.356E-06 -.441E-07 0.389E-06
   -.713E+01 0.110E+01 -.181E+02   0.820E+01 -.126E+01 0.209E+02   -.162E+01 0.248E+00 -.411E+01   0.328E-06 0.167E-07 -.416E-06
 -----------------------------------------------------------------------------------------------
   0.294E-07 0.186E-07 0.415E-07   0.000E+00 0.000E+00 0.000E+00   0.590E-08 0.770E-08 0.163E-08   -.275E-07 -.274E-07 -.275E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.85386      5.02246      4.62833         0.538829     -0.082902      1.370548
      5.14614      4.97754      5.37167        -0.538829      0.082902     -1.370548
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351409 eV

  energy  without entropy=       -6.73351409  energy(sigma->0) =       -6.73351409
 d Force = 0.3055454E-05[-0.912E-03, 0.918E-03]  d Energy = 0.4992432E-05-0.194E-05
 d Force = 0.1801986E-04[ 0.139E-01,-0.139E-01]  d Ewald  = 0.1803299E-04-0.131E-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  =        -6.733514  see above
  kinetic energy EKIN   =         0.107475
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1247.19 K)
  nose potential ES     =        -0.112579
  nose kinetic   EPS    =         0.006344
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732274 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=-1.187
    WAVPRE:  cpu time      0.0920: real time      0.0920
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0105: real time      0.0106
     LOOP+:  cpu time      2.1486: real time      2.1509


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0690
    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      0.1049: real time      0.1050
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3498: real time      0.3499

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3258673E-05  (-0.3845852E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.43662E-04    rms(broyden)= 0.40696E-04
  rms(prec ) = 0.59631E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779529
  -Hartree energ DENC   =       -26.55787418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633383
  PAW double counting   =        20.27497105      -20.31995689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846617
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351065 eV

  energy without entropy =       -6.73351065  energy(sigma->0) =       -6.73351065


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: 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
    CHARGE:  cpu time      0.1074: real time      0.1074
    MIXING:  cpu time      0.0976: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3301: real time      0.3304

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1501399E-05  (-0.1611134E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.27886E-04    rms(broyden)= 0.27679E-04
  rms(prec ) = 0.44555E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6733
  1.6733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779529
  -Hartree energ DENC   =       -26.55780206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632128
  PAW double counting   =        20.27485156      -20.31983701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852764
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351215 eV

  energy without entropy =       -6.73351215  energy(sigma->0) =       -6.73351215


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1086: real time      0.1086
    MIXING:  cpu time      0.0976: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3350: real time      0.3352

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2054908E-05  (-0.1351843E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.11326E-04    rms(broyden)= 0.11301E-04
  rms(prec ) = 0.25930E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8640
  0.9993  2.7287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779529
  -Hartree energ DENC   =       -26.55786125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632827
  PAW double counting   =        20.27497020      -20.31995595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847718
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351421 eV

  energy without entropy =       -6.73351421  energy(sigma->0) =       -6.73351421


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0513
    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
    CHARGE:  cpu time      0.1059: real time      0.1059
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3342: real time      0.3343

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1895705E-05  (-0.1794412E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.64772E-05    rms(broyden)= 0.64741E-05
  rms(prec ) = 0.12979E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5687
  1.0184  4.0219  2.6657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779529
  -Hartree energ DENC   =       -26.55790963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633366
  PAW double counting   =        20.27504624      -20.32003222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843586
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351610 eV

  energy without entropy =       -6.73351610  energy(sigma->0) =       -6.73351610


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0515
    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      0.1261: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9682383E-06  (-0.1357485E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779529
  -Hartree energ DENC   =       -26.55788261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632856
  PAW double counting   =        20.27497044      -20.31995616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845900
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351707 eV

  energy without entropy =       -6.73351707  energy(sigma->0) =       -6.73351707


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3867     alpha+bet : -0.0552

 val. band max:      -10.0742295021   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1678643291   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9063651731
 Fermi energy:        -9.9976068141

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1679      0.00000
      3       0.2083      0.00000
      4       0.9326      0.00000
      5       0.9384      0.00000
      6       1.3455      0.00000
      7       1.3765      0.00000
      8       1.3968      0.00000
      9       1.8518      0.00000
     10       2.2752      0.00000
     11       2.2763      0.00000
     12       2.6924      0.00000
     13       2.7000      0.00000
     14       2.7419      0.00000
     15       2.8397      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
 -2.341  -4.033   0.000  -0.007  -0.003
 -4.033  -6.864   0.001  -0.014  -0.006
  0.000   0.001  -0.341  -0.001  -0.000
 -0.007  -0.014  -0.001  -0.328   0.006
 -0.003  -0.006  -0.000   0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.020   0.294   0.130
 -0.406   0.059   0.003  -0.043  -0.019
 -0.020   0.003   0.000  -0.002  -0.001
  0.294  -0.043  -0.002   0.031   0.014
  0.130  -0.019  -0.001   0.014   0.006


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


    CHARGE:  cpu time      0.1427: real time      0.1428
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0989: real time      0.0990
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.19551    -2.66434    12.31662    -0.44753    -1.01440     6.60011
  Hartree     8.44250     8.06256    10.05284    -0.05833    -0.13221     0.86019
  E(xc)      -5.81040    -5.84605    -5.65930    -0.00561    -0.01272     0.08277
  Local     -17.15889   -14.97282   -26.42396     0.33999     0.77063    -5.01405
  n-local    -5.20491    -5.07855    -5.74011     0.01987     0.04506    -0.29318
  augment     0.25093     0.25910     0.21639     0.00129     0.00292    -0.01895
  Kinetic    19.05748    20.19998    14.21530     0.17981     0.40760    -2.65210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21804    -0.03039    -1.01248     0.02948     0.06690    -0.43523
  in kB      -0.34934    -0.04868    -1.62217     0.04724     0.10719    -0.69731
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -0.55 kB
  Total+kin.    -0.051      -0.042      -1.568       0.001       0.127      -0.825

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.786E+01 -.121E+01 0.178E+02   -.904E+01 0.139E+01 -.205E+02   0.178E+01 -.274E+00 0.404E+01   -.467E-06 0.438E-07 -.182E-05
   -.786E+01 0.121E+01 -.178E+02   0.904E+01 -.139E+01 0.205E+02   -.178E+01 0.274E+00 -.404E+01   0.515E-06 -.513E-07 0.193E-05
 -----------------------------------------------------------------------------------------------
   -.530E-07 0.209E-07 -.108E-06   0.000E+00 0.000E+00 0.000E+00   -.339E-07 0.910E-08 0.268E-07   0.485E-07 -.754E-08 0.107E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.83886      5.02477      4.63473         0.594023     -0.091405      1.346852
      5.16114      4.97523      5.36527        -0.594023      0.091405     -1.346852
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351707 eV

  energy  without entropy=       -6.73351707  energy(sigma->0) =       -6.73351707
 d Force = 0.3230884E-05[-0.996E-03, 0.100E-02]  d Energy = 0.2976936E-05 0.254E-06
 d Force = 0.1905551E-04[ 0.152E-01,-0.152E-01]  d Ewald  = 0.1907062E-04-0.151E-07
 


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


    POTLOK:  cpu time      0.1399: real time      0.1399


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733517  see above
  kinetic energy EKIN   =         0.114340
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1326.85 K)
  nose potential ES     =        -0.114190
  nose kinetic   EPS    =         0.000950
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732416 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.065 BETA=-1.098
    WAVPRE:  cpu time      0.0863: real time      0.0863
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      2.1533: real time      2.1554


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    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      0.1050: real time      0.1050
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3478: real time      0.3479

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4911233E-05  (-0.4041289E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.36734E-04    rms(broyden)= 0.31572E-04
  rms(prec ) = 0.38151E-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  =         9.84777616
  -Hartree energ DENC   =       -26.55786300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632685
  PAW double counting   =        20.27205339      -20.31703885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846200
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352101 eV

  energy without entropy =       -6.73352101  energy(sigma->0) =       -6.73352101


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0305: 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) :-0.3034193E-06  (-0.3444654E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777616
  -Hartree energ DENC   =       -26.55789429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633138
  PAW double counting   =        20.27210230      -20.31708803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843526
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352132 eV

  energy without entropy =       -6.73352132  energy(sigma->0) =       -6.73352132


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3910     alpha+bet : -0.0552

 val. band max:      -10.0742176308   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712725343   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9029450965
 Fermi energy:        -9.9976779238

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1713      0.00000
      3       0.2115      0.00000
      4       0.9263      0.00000
      5       0.9316      0.00000
      6       1.3491      0.00000
      7       1.3722      0.00000
      8       1.3848      0.00000
      9       1.8758      0.00000
     10       2.2409      0.00000
     11       2.2660      0.00000
     12       2.6966      0.00000
     13       2.7048      0.00000
     14       2.7259      0.00000
     15       2.8455      0.00000
     16       2.8621      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.007  -0.003
 -4.033  -6.864   0.001  -0.013  -0.007
  0.001   0.001  -0.341  -0.001  -0.000
 -0.007  -0.013  -0.001  -0.328   0.006
 -0.003  -0.007  -0.000   0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.022   0.288   0.142
 -0.406   0.059   0.003  -0.042  -0.021
 -0.022   0.003   0.000  -0.002  -0.001
  0.288  -0.042  -0.002   0.030   0.015
  0.142  -0.021  -0.001   0.015   0.007


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


    CHARGE:  cpu time      0.1352: real time      0.1352
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.76535    -2.65090    11.73332    -0.53454    -1.08689     7.07245
  Hartree     8.51820     8.06434     9.97535    -0.06967    -0.14165     0.92174
  E(xc)      -5.80331    -5.84589    -5.66657    -0.00670    -0.01363     0.08868
  Local     -17.59445   -14.98309   -25.97811     0.40609     0.82570    -5.37287
  n-local    -5.23007    -5.07914    -5.71435     0.02373     0.04828    -0.31416
  augment     0.24935     0.25906     0.21802     0.00154     0.00313    -0.02031
  Kinetic    18.82986    20.19461    14.44829     0.21477     0.43672    -2.84186
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.25531    -0.03126    -0.97430     0.03522     0.07167    -0.46632
  in kB      -0.40905    -0.05008    -1.56100     0.05643     0.11482    -0.74712
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -0.55 kB
  Total+kin.    -0.111      -0.043      -1.493       0.011       0.137      -0.889

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.859E+01 -.132E+01 0.175E+02   -.989E+01 0.152E+01 -.201E+02   0.195E+01 -.299E+00 0.396E+01   0.404E-05 -.460E-06 -.108E-05
   -.859E+01 0.132E+01 -.175E+02   0.989E+01 -.152E+01 0.201E+02   -.195E+01 0.299E+00 -.396E+01   -.403E-05 0.509E-06 0.837E-06
 -----------------------------------------------------------------------------------------------
   0.140E-06 -.151E-06 0.101E-07   0.000E+00 0.000E+00 0.000E+00   0.514E-07 -.436E-07 -.204E-07   0.100E-07 0.496E-07 -.239E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82388      5.02707      4.64188         0.649171     -0.099867      1.320526
      5.17612      4.97293      5.35812        -0.649170      0.099867     -1.320526
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352132 eV

  energy  without entropy=       -6.73352132  energy(sigma->0) =       -6.73352132
 d Force = 0.5596679E-05[-0.103E-02, 0.104E-02]  d Energy = 0.4246414E-05 0.135E-05
 d Force = 0.1909580E-04[ 0.158E-01,-0.157E-01]  d Ewald  = 0.1912117E-04-0.254E-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  =        -6.733521  see above
  kinetic energy EKIN   =         0.115026
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1334.81 K)
  nose potential ES     =        -0.114344
  nose kinetic   EPS    =         0.000410
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732430 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-1.009
    WAVPRE:  cpu time      0.0836: 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      1.1405: real time      1.1420


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0683
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1061: real time      0.1061
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3503: real time      0.3505

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3368446E-05  (-0.4415455E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.42566E-04    rms(broyden)= 0.37329E-04
  rms(prec ) = 0.50537E-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  =         9.84775807
  -Hartree energ DENC   =       -26.55792890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633799
  PAW double counting   =        20.27022497      -20.31521117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839177
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352438 eV

  energy without entropy =       -6.73352438  energy(sigma->0) =       -6.73352438


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5870603E-06  (-0.7027083E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775807
  -Hartree energ DENC   =       -26.55795696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634197
  PAW double counting   =        20.27027632      -20.31526262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836817
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352497 eV

  energy without entropy =       -6.73352497  energy(sigma->0) =       -6.73352497


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3944     alpha+bet : -0.0552

 val. band max:      -10.0741840873   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1744501071   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8997339802
 Fermi energy:        -9.9976665466

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1745      0.00000
      3       0.2116      0.00000
      4       0.9242      0.00000
      5       0.9304      0.00000
      6       1.3468      0.00000
      7       1.3662      0.00000
      8       1.3816      0.00000
      9       1.8766      0.00000
     10       2.2303      0.00000
     11       2.2610      0.00000
     12       2.6946      0.00000
     13       2.7029      0.00000
     14       2.7239      0.00000
     15       2.8409      0.00000
     16       2.8584      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.006  -0.004
 -4.033  -6.864   0.001  -0.013  -0.007
  0.001   0.001  -0.341  -0.001  -0.001
 -0.006  -0.013  -0.001  -0.329   0.007
 -0.004  -0.007  -0.001   0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.024   0.282   0.154
 -0.406   0.059   0.003  -0.041  -0.022
 -0.024   0.003   0.000  -0.002  -0.001
  0.282  -0.041  -0.002   0.029   0.016
  0.154  -0.022  -0.001   0.016   0.008


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


    CHARGE:  cpu time      0.1362: real time      0.1363
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: 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      0.0970: 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       1.36543    -2.63675    11.11907    -0.62616    -1.15106     7.49068
  Hartree     8.59791     8.06622     9.89374    -0.08161    -0.15002     0.97624
  E(xc)      -5.79585    -5.84572    -5.67423    -0.00785    -0.01443     0.09393
  Local     -18.05311   -14.99390   -25.50858     0.47569     0.87445    -5.69058
  n-local    -5.25655    -5.07976    -5.68721     0.02780     0.05113    -0.33273
  augment     0.24765     0.25902     0.21974     0.00180     0.00331    -0.02153
  Kinetic    18.59014    20.18893    14.69363     0.25158     0.46250    -3.00989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.29463    -0.03221    -0.93410     0.04126     0.07589    -0.49387
  in kB      -0.47204    -0.05161    -1.49659     0.06610     0.12158    -0.79127
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -0.55 kB
  Total+kin.    -0.193      -0.045      -1.418       0.023       0.144      -0.939

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.930E+01 -.143E+01 0.171E+02   -.107E+02 0.164E+01 -.197E+02   0.211E+01 -.324E+00 0.387E+01   0.128E-04 -.153E-05 0.145E-04
   -.930E+01 0.143E+01 -.171E+02   0.107E+02 -.164E+01 0.197E+02   -.211E+01 0.324E+00 -.387E+01   -.128E-04 0.156E-05 -.150E-04
 -----------------------------------------------------------------------------------------------
   0.138E-06 -.136E-07 0.348E-06   0.000E+00 0.000E+00 0.000E+00   0.597E-07 -.430E-08 0.582E-07   -.526E-07 0.271E-07 -.523E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.80938      5.02929      4.64957         0.702786     -0.108068      1.292219
      5.19062      4.97071      5.35043        -0.702786      0.108068     -1.292219
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352497 eV

  energy  without entropy=       -6.73352497  energy(sigma->0) =       -6.73352497
 d Force = 0.5317518E-05[-0.101E-02, 0.102E-02]  d Energy = 0.3652087E-05 0.167E-05
 d Force = 0.1808094E-04[ 0.154E-01,-0.154E-01]  d Ewald  = 0.1809523E-04-0.143E-07
 


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


    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  =        -6.733525  see above
  kinetic energy EKIN   =         0.109372
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1269.20 K)
  nose potential ES     =        -0.113031
  nose kinetic   EPS    =         0.004876
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732308 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.897 BETA=-0.927
    WAVPRE:  cpu time      0.0855: real time      0.0856
    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      1.1438


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3487: real time      0.3488

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1990556E-05  (-0.4379172E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.41796E-04    rms(broyden)= 0.38082E-04
  rms(prec ) = 0.49099E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774187
  -Hartree energ DENC   =       -26.55788011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633118
  PAW double counting   =        20.26933749      -20.31432326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841999
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352637 eV

  energy without entropy =       -6.73352637  energy(sigma->0) =       -6.73352637


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1295: real time      0.1297

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3103064E-06  (-0.2306727E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774187
  -Hartree energ DENC   =       -26.55789261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633279
  PAW double counting   =        20.26937759      -20.31436350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840925
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352668 eV

  energy without entropy =       -6.73352668  energy(sigma->0) =       -6.73352668


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3932     alpha+bet : -0.0552

 val. band max:      -10.0742046236   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1736092026   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9005954210
 Fermi energy:        -9.9976719896

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1736      0.00000
      3       0.2097      0.00000
      4       0.9301      0.00000
      5       0.9309      0.00000
      6       1.3491      0.00000
      7       1.3634      0.00000
      8       1.3845      0.00000
      9       1.8720      0.00000
     10       2.2354      0.00000
     11       2.2631      0.00000
     12       2.6961      0.00000
     13       2.7048      0.00000
     14       2.7244      0.00000
     15       2.8395      0.00000
     16       2.8609      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.006  -0.004
 -4.033  -6.864   0.001  -0.013  -0.008
  0.001   0.001  -0.341  -0.001  -0.001
 -0.006  -0.013  -0.001  -0.329   0.007
 -0.004  -0.008  -0.001   0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.025   0.276   0.165
 -0.406   0.059   0.004  -0.040  -0.024
 -0.025   0.004   0.000  -0.003  -0.001
  0.276  -0.040  -0.003   0.027   0.016
  0.165  -0.024  -0.001   0.016   0.010


------------------------ 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      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.97288    -2.62243    10.49729    -0.71890    -1.20531     7.84436
  Hartree     8.67861     8.06812     9.81114    -0.09370    -0.15709     1.02234
  E(xc)      -5.78826    -5.84554    -5.68197    -0.00901    -0.01511     0.09836
  Local     -18.51743   -15.00484   -25.03330     0.54615     0.91567    -5.95927
  n-local    -5.28336    -5.08039    -5.65975     0.03193     0.05354    -0.34843
  augment     0.24585     0.25896     0.22147     0.00207     0.00346    -0.02254
  Kinetic    18.34749    20.18322    14.94203     0.28884     0.48430    -3.15202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.33447    -0.03315    -0.89335     0.04738     0.07946    -0.51720
  in kB      -0.53589    -0.05311    -1.43131     0.07590     0.12732    -0.82865
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -0.56 kB
  Total+kin.    -0.289      -0.047      -1.347       0.038       0.149      -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
 -----------------------------------------------------------------------------------------------
   0.996E+01 -.153E+01 0.167E+02   -.115E+02 0.176E+01 -.192E+02   0.226E+01 -.347E+00 0.379E+01   0.468E-05 -.168E-06 -.127E-05
   -.996E+01 0.153E+01 -.167E+02   0.115E+02 -.176E+01 0.192E+02   -.226E+01 0.347E+00 -.379E+01   -.474E-05 0.331E-06 0.167E-05
 -----------------------------------------------------------------------------------------------
   -.799E-08 -.149E-06 -.295E-06   0.000E+00 0.000E+00 0.000E+00   -.252E-07 -.389E-07 -.572E-07   -.578E-07 0.163E-06 0.407E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79574      5.03138      4.65752         0.753173     -0.115776      1.262950
      5.20426      4.96862      5.34248        -0.753173      0.115776     -1.262950
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352668 eV

  energy  without entropy=       -6.73352668  energy(sigma->0) =       -6.73352668
 d Force = 0.2684969E-05[-0.933E-03, 0.939E-03]  d Energy = 0.1713802E-05 0.971E-06
 d Force = 0.1618514E-04[ 0.143E-01,-0.142E-01]  d Ewald  = 0.1619682E-04-0.117E-07
 


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


    POTLOK:  cpu time      0.1402: 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  =        -6.733527  see above
  kinetic energy EKIN   =         0.098634
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1144.59 K)
  nose potential ES     =        -0.110342
  nose kinetic   EPS    =         0.013123
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732113 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.826 BETA=-0.856
    WAVPRE:  cpu time      0.0863: real time      0.0863
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.1484: real time      1.1502


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0698
    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      0.1048: real time      0.1048
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3464: real time      0.3466

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3651592E-05  (-0.4184927E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.19640E-04    rms(broyden)= 0.12766E-04
  rms(prec ) = 0.17826E-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  =         9.84772812
  -Hartree energ DENC   =       -26.55786238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632918
  PAW double counting   =        20.26992039      -20.31490634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842541
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353002 eV

  energy without entropy =       -6.73353002  energy(sigma->0) =       -6.73353002


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2098664E-06  (-0.1820279E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772812
  -Hartree energ DENC   =       -26.55788175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633176
  PAW double counting   =        20.26991305      -20.31489908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840875
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353023 eV

  energy without entropy =       -6.73353023  energy(sigma->0) =       -6.73353023


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3888     alpha+bet : -0.0552

 val. band max:      -10.0742043752   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697155155   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9044888597
 Fermi energy:        -9.9976481332

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1697      0.00000
      3       0.2049      0.00000
      4       0.9323      0.00000
      5       0.9486      0.00000
      6       1.3571      0.00000
      7       1.3653      0.00000
      8       1.3883      0.00000
      9       1.8410      0.00000
     10       2.2673      0.00000
     11       2.2708      0.00000
     12       2.6783      0.00000
     13       2.7011      0.00000
     14       2.7554      0.00000
     15       2.8446      0.00000
     16       2.8649      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.006  -0.004
 -4.033  -6.864   0.001  -0.013  -0.008
  0.001   0.001  -0.341  -0.001  -0.001
 -0.006  -0.013  -0.001  -0.330   0.007
 -0.004  -0.008  -0.001   0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.027   0.269   0.175
 -0.406   0.059   0.004  -0.039  -0.025
 -0.027   0.004   0.000  -0.003  -0.002
  0.269  -0.039  -0.003   0.026   0.017
  0.175  -0.025  -0.002   0.017   0.011


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


    CHARGE:  cpu time      0.1356: real time      0.1356
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: 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       2.56603    -2.60845     9.89014    -0.80944    -1.24923     8.13078
  Hartree     8.75742     8.06998     9.73047    -0.10550    -0.16282     1.05968
  E(xc)      -5.78086    -5.84536    -5.68955    -0.01015    -0.01566     0.10196
  Local     -18.97082   -15.01553   -24.56920     0.61494     0.94904    -6.17687
  n-local    -5.30954    -5.08101    -5.63294     0.03595     0.05549    -0.36115
  augment     0.24413     0.25892     0.22320     0.00233     0.00359    -0.02336
  Kinetic    18.11050    20.17763    15.18461     0.32523     0.50196    -3.26716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.37340    -0.03407    -0.85352     0.05335     0.08237    -0.53612
  in kB      -0.59825    -0.05459    -1.36748     0.08548     0.13197    -0.85896
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -0.57 kB
  Total+kin.    -0.391      -0.050      -1.284       0.054       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
 -----------------------------------------------------------------------------------------------
   0.106E+02 -.162E+01 0.163E+02   -.122E+02 0.187E+01 -.188E+02   0.240E+01 -.368E+00 0.370E+01   0.781E-06 0.198E-06 -.135E-05
   -.106E+02 0.162E+01 -.163E+02   0.122E+02 -.187E+01 0.188E+02   -.240E+01 0.368E+00 -.370E+01   -.628E-06 -.701E-07 0.128E-05
 -----------------------------------------------------------------------------------------------
   -.145E-06 -.104E-08 0.929E-07   0.000E+00 0.000E+00 0.000E+00   -.481E-07 0.381E-07 0.495E-07   0.153E-06 0.128E-06 -.700E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.78325      5.03330      4.66547         0.799145     -0.122831      1.233695
      5.21675      4.96670      5.33453        -0.799145      0.122832     -1.233695
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353023 eV

  energy  without entropy=       -6.73353023  energy(sigma->0) =       -6.73353023
 d Force = 0.3332146E-05[-0.817E-03, 0.824E-03]  d Energy = 0.3551152E-05-0.219E-06
 d Force = 0.1374835E-04[ 0.125E-01,-0.125E-01]  d Ewald  = 0.1375694E-04-0.860E-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  =        -6.733530  see above
  kinetic energy EKIN   =         0.084925
  kin. lattice  EKIN_LAT=         0.000000  (temperature  985.51 K)
  nose potential ES     =        -0.106454
  nose kinetic   EPS    =         0.023131
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731929 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.768 BETA=-0.798
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1335: real time      1.1368


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1042
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3429: real time      0.3431

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4597103E-05  (-0.3740789E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.37242E-04    rms(broyden)= 0.35163E-04
  rms(prec ) = 0.40780E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771696
  -Hartree energ DENC   =       -26.55787797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633255
  PAW double counting   =        20.27122821      -20.31621423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840656
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353462 eV

  energy without entropy =       -6.73353462  energy(sigma->0) =       -6.73353462


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1296: real time      0.1296

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3556561E-06  (-0.3188585E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771696
  -Hartree energ DENC   =       -26.55786334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633001
  PAW double counting   =        20.27118695      -20.31617286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841913
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353498 eV

  energy without entropy =       -6.73353498  energy(sigma->0) =       -6.73353498


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3903     alpha+bet : -0.0552

 val. band max:      -10.0742095632   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1707082067   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9035013566
 Fermi energy:        -9.9976491823

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1707      0.00000
      3       0.2032      0.00000
      4       0.9322      0.00000
      5       0.9542      0.00000
      6       1.3555      0.00000
      7       1.3655      0.00000
      8       1.3868      0.00000
      9       1.8212      0.00000
     10       2.2676      0.00000
     11       2.2770      0.00000
     12       2.6671      0.00000
     13       2.6995      0.00000
     14       2.7649      0.00000
     15       2.8449      0.00000
     16       2.8656      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.006  -0.004
 -4.033  -6.864   0.001  -0.012  -0.009
  0.001   0.001  -0.341  -0.001  -0.001
 -0.006  -0.012  -0.001  -0.330   0.007
 -0.004  -0.009  -0.001   0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.028   0.263   0.184
 -0.406   0.059   0.004  -0.038  -0.027
 -0.028   0.004   0.000  -0.003  -0.002
  0.263  -0.038  -0.003   0.025   0.017
  0.184  -0.027  -0.002   0.017   0.012


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


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    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       3.12771    -2.59521     9.31522    -0.89517    -1.28343     8.35382
  Hartree     8.83205     8.07174     9.65409    -0.11667    -0.16727     1.08875
  E(xc)      -5.77386    -5.84519    -5.69671    -0.01122    -0.01609     0.10475
  Local     -19.40015   -15.02565   -24.12974     0.68007     0.97502    -6.34631
  n-local    -5.33434    -5.08160    -5.60755     0.03976     0.05701    -0.37105
  augment     0.24255     0.25889     0.22489     0.00257     0.00369    -0.02402
  Kinetic    17.88612    20.17234    15.41429     0.35968     0.51570    -3.35678
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.41018    -0.03494    -0.81577     0.05901     0.08462    -0.55084
  in kB      -0.65718    -0.05597    -1.30701     0.09454     0.13558    -0.88254
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -0.59 kB
  Total+kin.    -0.491      -0.052      -1.228       0.069       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
 -----------------------------------------------------------------------------------------------
   0.111E+02 -.171E+01 0.159E+02   -.128E+02 0.197E+01 -.183E+02   0.252E+01 -.387E+00 0.361E+01   -.722E-05 0.944E-06 -.205E-05
   -.111E+02 0.171E+01 -.159E+02   0.128E+02 -.197E+01 0.183E+02   -.252E+01 0.387E+00 -.361E+01   0.747E-05 -.900E-06 0.205E-05
 -----------------------------------------------------------------------------------------------
   -.951E-07 -.102E-06 -.756E-07   0.000E+00 0.000E+00 0.000E+00   0.235E-08 -.476E-07 -.356E-07   0.252E-06 0.441E-07 0.492E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77205      5.03502      4.67318         0.840328     -0.129157      1.205298
      5.22795      4.96498      5.32682        -0.840327      0.129157     -1.205298
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353498 eV

  energy  without entropy=       -6.73353498  energy(sigma->0) =       -6.73353498
 d Force = 0.5890186E-05[-0.685E-03, 0.697E-03]  d Energy = 0.4742892E-05 0.115E-05
 d Force = 0.1114660E-04[ 0.105E-01,-0.105E-01]  d Ewald  = 0.1115236E-04-0.575E-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  =        -6.733535  see above
  kinetic energy EKIN   =         0.070414
  kin. lattice  EKIN_LAT=         0.000000  (temperature  817.11 K)
  nose potential ES     =        -0.101592
  nose kinetic   EPS    =         0.032906
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731807 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.724 BETA=-0.754
    WAVPRE:  cpu time      0.0829: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1370: real time      1.1386


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    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      0.1041: real time      0.1041
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3485: real time      0.3485

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5254394E-05  (-0.3012013E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.12851E-04    rms(broyden)= 0.86384E-05
  rms(prec ) = 0.18702E-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  =         9.84770828
  -Hartree energ DENC   =       -26.55788315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633312
  PAW double counting   =        20.27288615      -20.31787214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839856
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353988 eV

  energy without entropy =       -6.73353988  energy(sigma->0) =       -6.73353988


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0481: real time      0.0483
     EDDAV:  cpu time      0.0305: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1286: real time      0.1288

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2702840E-06  (-0.3584205E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770828
  -Hartree energ DENC   =       -26.55787558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633182
  PAW double counting   =        20.27291533      -20.31790127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840516
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354015 eV

  energy without entropy =       -6.73354015  energy(sigma->0) =       -6.73354015


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3919     alpha+bet : -0.0552

 val. band max:      -10.0742025821   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722082199   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9019943622
 Fermi energy:        -9.9976348521

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1722      0.00000
      3       0.2061      0.00000
      4       0.9313      0.00000
      5       0.9449      0.00000
      6       1.3456      0.00000
      7       1.3654      0.00000
      8       1.3903      0.00000
      9       1.8357      0.00000
     10       2.2671      0.00000
     11       2.2693      0.00000
     12       2.6811      0.00000
     13       2.6999      0.00000
     14       2.7489      0.00000
     15       2.8325      0.00000
     16       2.8668      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.006  -0.004
 -4.033  -6.864   0.001  -0.012  -0.009
  0.001   0.001  -0.341  -0.001  -0.001
 -0.006  -0.012  -0.001  -0.331   0.008
 -0.004  -0.009  -0.001   0.008  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.029   0.257   0.192
 -0.406   0.059   0.004  -0.037  -0.028
 -0.029   0.004   0.000  -0.003  -0.002
  0.257  -0.037  -0.003   0.024   0.018
  0.192  -0.028  -0.002   0.018   0.013


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0835: real time      0.0836
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.64670    -2.58298     8.78399    -0.97438    -1.30912     8.52152
  Hartree     8.90100     8.07337     9.58351    -0.12700    -0.17062     1.11060
  E(xc)      -5.76739    -5.84504    -5.70334    -0.01222    -0.01642     0.10686
  Local     -19.79686   -15.03500   -23.72368     0.74024     0.99454    -6.47371
  n-local    -5.35725    -5.08214    -5.58409     0.04328     0.05815    -0.37849
  augment     0.24111     0.25887     0.22644     0.00280     0.00376    -0.02449
  Kinetic    17.67878    20.16745    15.62652     0.39151     0.52602    -3.42415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.44416    -0.03573    -0.78090     0.06423     0.08631    -0.56186
  in kB      -0.71162    -0.05725    -1.25115     0.10291     0.13828    -0.90021
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =     -0.61 kB
  Total+kin.    -0.582      -0.054      -1.181       0.083       0.153      -0.996

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.116E+02 -.178E+01 0.156E+02   -.133E+02 0.205E+01 -.179E+02   0.263E+01 -.404E+00 0.353E+01   -.753E-05 0.699E-06 0.326E-05
   -.116E+02 0.178E+01 -.156E+02   0.133E+02 -.205E+01 0.179E+02   -.263E+01 0.404E+00 -.353E+01   0.752E-05 -.773E-06 -.292E-05
 -----------------------------------------------------------------------------------------------
   0.889E-07 0.669E-07 -.179E-06   0.000E+00 0.000E+00 0.000E+00   0.416E-07 0.125E-07 -.616E-07   -.123E-07 -.738E-07 0.346E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76217      5.03654      4.68046         0.876792     -0.134757      1.178329
      5.23783      4.96346      5.31954        -0.876792      0.134757     -1.178329
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354015 eV

  energy  without entropy=       -6.73354015  energy(sigma->0) =       -6.73354015
 d Force = 0.5391597E-05[-0.560E-03, 0.571E-03]  d Energy = 0.5169022E-05 0.223E-06
 d Force = 0.8680678E-05[ 0.859E-02,-0.858E-02]  d Ewald  = 0.8684237E-05-0.356E-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  =        -6.733540  see above
  kinetic energy EKIN   =         0.056731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  658.33 K)
  nose potential ES     =        -0.095992
  nose kinetic   EPS    =         0.041041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731761 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.692 BETA=-0.723
    WAVPRE:  cpu time      0.0836: real time      0.0837
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1403: real time      1.1421


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3444: real time      0.3445

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2668312E-05  (-0.2212101E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.14786E-04    rms(broyden)= 0.13265E-04
  rms(prec ) = 0.19285E-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  =         9.84770175
  -Hartree energ DENC   =       -26.55789278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633432
  PAW double counting   =        20.27481993      -20.31980601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838618
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354254 eV

  energy without entropy =       -6.73354254  energy(sigma->0) =       -6.73354254


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2166675E-06  (-0.7746657E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770175
  -Hartree energ DENC   =       -26.55788951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633371
  PAW double counting   =        20.27479048      -20.31977653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838908
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354276 eV

  energy without entropy =       -6.73354276  energy(sigma->0) =       -6.73354276


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3919     alpha+bet : -0.0552

 val. band max:      -10.0741945410   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717570392   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9024375017
 Fermi energy:        -9.9976208357

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1718      0.00000
      3       0.2103      0.00000
      4       0.9303      0.00000
      5       0.9319      0.00000
      6       1.3452      0.00000
      7       1.3689      0.00000
      8       1.3874      0.00000
      9       1.8676      0.00000
     10       2.2449      0.00000
     11       2.2668      0.00000
     12       2.6956      0.00000
     13       2.7073      0.00000
     14       2.7249      0.00000
     15       2.8331      0.00000
     16       2.8678      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.006  -0.005
 -4.033  -6.864   0.001  -0.012  -0.009
  0.001   0.001  -0.341  -0.001  -0.001
 -0.006  -0.012  -0.001  -0.331   0.008
 -0.005  -0.009  -0.001   0.008  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.031   0.252   0.198
 -0.406   0.059   0.004  -0.037  -0.029
 -0.031   0.004   0.000  -0.003  -0.002
  0.252  -0.037  -0.003   0.023   0.018
  0.198  -0.029  -0.002   0.018   0.014


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


    CHARGE:  cpu time      0.1354: real time      0.1361
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0847: real time      0.0848
    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       4.11751    -2.57189     8.30207    -1.04623    -1.32782     8.64363
  Hartree     8.96355     8.07484     9.51949    -0.13636    -0.17306     1.12651
  E(xc)      -5.76152    -5.84491    -5.70935    -0.01312    -0.01665     0.10839
  Local     -20.15674   -15.04348   -23.35531     0.79483     1.00874    -6.56646
  n-local    -5.37804    -5.08264    -5.56281     0.04647     0.05898    -0.38392
  augment     0.23978     0.25883     0.22783     0.00301     0.00382    -0.02484
  Kinetic    17.49070    20.16302    15.81903     0.42038     0.53353    -3.47320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.47501    -0.03647    -0.74930     0.06898     0.08754    -0.56989
  in kB      -0.76105    -0.05844    -1.20051     0.11051     0.14025    -0.91306
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -0.62 kB
  Total+kin.    -0.662      -0.056      -1.140       0.095       0.152      -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
 -----------------------------------------------------------------------------------------------
   0.120E+02 -.185E+01 0.153E+02   -.138E+02 0.213E+01 -.176E+02   0.272E+01 -.419E+00 0.346E+01   0.139E-05 -.498E-06 0.479E-05
   -.120E+02 0.185E+01 -.153E+02   0.138E+02 -.213E+01 0.176E+02   -.272E+01 0.419E+00 -.346E+01   -.138E-05 0.556E-06 -.495E-05
 -----------------------------------------------------------------------------------------------
   -.211E-07 -.413E-07 0.116E-06   0.000E+00 0.000E+00 0.000E+00   -.406E-07 0.554E-08 0.252E-07   0.876E-09 0.576E-07 -.162E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75355      5.03786      4.68722         0.908625     -0.139634      1.153350
      5.24645      4.96214      5.31278        -0.908626      0.139634     -1.153350
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354276 eV

  energy  without entropy=       -6.73354276  energy(sigma->0) =       -6.73354276
 d Force = 0.2847749E-05[-0.447E-03, 0.452E-03]  d Energy = 0.2614696E-05 0.233E-06
 d Force = 0.6529701E-05[ 0.684E-02,-0.682E-02]  d Ewald  = 0.6531754E-05-0.205E-08
 


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


    POTLOK:  cpu time      0.1367: real time      0.1367


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733543  see above
  kinetic energy EKIN   =         0.044800
  kin. lattice  EKIN_LAT=         0.000000  (temperature  519.88 K)
  nose potential ES     =        -0.089882
  nose kinetic   EPS    =         0.046854
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731771 eV

  maximum distance moved by ions :      0.98E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.671 BETA=-0.701
    WAVPRE:  cpu time      0.0831: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1310: real time      1.1332


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0674
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1046
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3440

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1256888E-05  (-0.1638779E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394118 magnetization 

 Broyden mixing:
  rms(total) = 0.80397E-05    rms(broyden)= 0.64602E-05
  rms(prec ) = 0.11770E-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  =         9.84769698
  -Hartree energ DENC   =       -26.55787724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633184
  PAW double counting   =        20.27620335      -20.32118935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839582
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354380 eV

  energy without entropy =       -6.73354380  energy(sigma->0) =       -6.73354380


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1813036E-06  (-0.7747545E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394118 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769698
  -Hartree energ DENC   =       -26.55789189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633392
  PAW double counting   =        20.27625073      -20.32123682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838332
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354398 eV

  energy without entropy =       -6.73354398  energy(sigma->0) =       -6.73354398


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3893     alpha+bet : -0.0552

 val. band max:      -10.0741916616   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1694799053   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9047117562
 Fermi energy:        -9.9976295431

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1695      0.00000
      3       0.2103      0.00000
      4       0.9294      0.00000
      5       0.9326      0.00000
      6       1.3561      0.00000
      7       1.3696      0.00000
      8       1.3854      0.00000
      9       1.8793      0.00000
     10       2.2372      0.00000
     11       2.2681      0.00000
     12       2.6958      0.00000
     13       2.7115      0.00000
     14       2.7219      0.00000
     15       2.8499      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
 -2.341  -4.033   0.001  -0.006  -0.005
 -4.033  -6.864   0.001  -0.011  -0.009
  0.001   0.001  -0.341  -0.001  -0.001
 -0.006  -0.011  -0.001  -0.331   0.008
 -0.005  -0.009  -0.001   0.008  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.031   0.247   0.205
 -0.406   0.059   0.005  -0.036  -0.030
 -0.031   0.005   0.000  -0.003  -0.002
  0.247  -0.036  -0.003   0.022   0.018
  0.205  -0.030  -0.002   0.018   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      0.0836: real time      0.0837
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.53918    -2.56195     7.87046    -1.11057    -1.34099     8.72977
  Hartree     9.01957     8.07616     9.46215    -0.14475    -0.17478     1.13774
  E(xc)      -5.75626    -5.84478    -5.71473    -0.01393    -0.01682     0.10947
  Local     -20.47904   -15.05108   -23.02540     0.84371     1.01875    -6.63190
  n-local    -5.39665    -5.08308    -5.54375     0.04933     0.05956    -0.38774
  augment     0.23857     0.25880     0.22907     0.00319     0.00386    -0.02508
  Kinetic    17.32226    20.15905    15.99144     0.44623     0.53882    -3.50782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.50264    -0.03713    -0.72101     0.07321     0.08841    -0.57556
  in kB      -0.80532    -0.05949    -1.15518     0.11730     0.14165    -0.92216
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.63 kB
  Total+kin.    -0.731      -0.058      -1.104       0.106       0.151      -0.983

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

  length of vectors
    10.000000000 10.000000000 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 0.149E+02   -.143E+02 0.219E+01 -.172E+02   0.281E+01 -.431E+00 0.339E+01   0.370E-05 -.496E-06 0.268E-05
   -.124E+02 0.190E+01 -.149E+02   0.143E+02 -.219E+01 0.172E+02   -.281E+01 0.431E+00 -.339E+01   -.361E-05 0.470E-06 -.262E-05
 -----------------------------------------------------------------------------------------------
   0.961E-08 -.281E-08 -.108E-06   0.000E+00 0.000E+00 0.000E+00   0.515E-07 -.336E-07 -.585E-07   0.814E-07 -.265E-07 0.657E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74608      5.03900      4.69340         0.936220     -0.143859      1.130528
      5.25392      4.96100      5.30660        -0.936220      0.143859     -1.130528
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354398 eV

  energy  without entropy=       -6.73354398  energy(sigma->0) =       -6.73354398
 d Force = 0.1078045E-05[-0.351E-03, 0.353E-03]  d Energy = 0.1221524E-05-0.143E-06
 d Force = 0.4761739E-05[ 0.535E-02,-0.534E-02]  d Ewald  = 0.4762859E-05-0.112E-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  =        -6.733544  see above
  kinetic energy EKIN   =         0.034941
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.47 K)
  nose potential ES     =        -0.083457
  nose kinetic   EPS    =         0.050246
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731814 eV

  maximum distance moved by ions :      0.86E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.659 BETA=-0.689
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1345: real time      1.1361


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0691
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3492: real time      0.3494

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5775993E-06  (-0.1330801E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.12381E-04    rms(broyden)= 0.11928E-04
  rms(prec ) = 0.19710E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769361
  -Hartree energ DENC   =       -26.55789132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633452
  PAW double counting   =        20.27748356      -20.32246969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838033
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354322 eV

  energy without entropy =       -6.73354322  energy(sigma->0) =       -6.73354322


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1667580E-06  (-0.1501842E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769361
  -Hartree energ DENC   =       -26.55789250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633455
  PAW double counting   =        20.27747732      -20.32246346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837933
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354339 eV

  energy without entropy =       -6.73354339  energy(sigma->0) =       -6.73354339


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3917     alpha+bet : -0.0552

 val. band max:      -10.0741896674   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719541494   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9022355180
 Fermi energy:        -9.9976337277

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1720      0.00000
      3       0.2083      0.00000
      4       0.9313      0.00000
      5       0.9357      0.00000
      6       1.3529      0.00000
      7       1.3624      0.00000
      8       1.3866      0.00000
      9       1.8655      0.00000
     10       2.2434      0.00000
     11       2.2656      0.00000
     12       2.6942      0.00000
     13       2.7027      0.00000
     14       2.7313      0.00000
     15       2.8388      0.00000
     16       2.8648      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.006  -0.005
 -4.033  -6.864   0.001  -0.011  -0.010
  0.001   0.001  -0.341  -0.001  -0.001
 -0.006  -0.011  -0.001  -0.332   0.008
 -0.005  -0.010  -0.001   0.008  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.032   0.242   0.210
 -0.406   0.059   0.005  -0.035  -0.031
 -0.032   0.005   0.000  -0.003  -0.002
  0.242  -0.035  -0.003   0.021   0.018
  0.210  -0.031  -0.002   0.018   0.016


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


    CHARGE:  cpu time      0.1346: real time      0.1347
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0836: real time      0.0837
    FORHAR:  cpu time      0.0114: real time      0.0114
    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       4.91378    -2.55313     7.48703    -1.16773    -1.34996     8.78844
  Hartree     9.06933     8.07733     9.41121    -0.15220    -0.17594     1.14539
  E(xc)      -5.75160    -5.84467    -5.71951    -0.01464    -0.01693     0.11021
  Local     -20.76537   -15.05782   -22.73232     0.88713     1.02556    -6.67648
  n-local    -5.41319    -5.08347    -5.52681     0.05187     0.05996    -0.39034
  augment     0.23749     0.25878     0.23016     0.00336     0.00388    -0.02526
  Kinetic    17.17262    20.15552    16.14460     0.46920     0.54242    -3.53140
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.52720    -0.03771    -0.69589     0.07698     0.08900    -0.57944
  in kB      -0.84466    -0.06042    -1.11494     0.12334     0.14259    -0.92836
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.789      -0.059      -1.073       0.115       0.150      -0.976

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.127E+02 -.195E+01 0.147E+02   -.146E+02 0.224E+01 -.169E+02   0.288E+01 -.442E+00 0.333E+01   0.565E-05 -.416E-06 0.206E-06
   -.127E+02 0.195E+01 -.147E+02   0.146E+02 -.224E+01 0.169E+02   -.288E+01 0.442E+00 -.333E+01   -.564E-05 0.472E-06 -.107E-06
 -----------------------------------------------------------------------------------------------
   -.330E-07 0.216E-07 0.875E-08   0.000E+00 0.000E+00 0.000E+00   -.708E-07 0.699E-08 0.728E-08   0.176E-07 0.564E-07 0.985E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73963      5.03999      4.69899         0.960078     -0.147497      1.109854
      5.26037      4.96001      5.30101        -0.960078      0.147497     -1.109854
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354339 eV

  energy  without entropy=       -6.73354339  energy(sigma->0) =       -6.73354339
 d Force =-0.1695195E-06[-0.273E-03, 0.273E-03]  d Energy =-0.5921449E-06 0.423E-06
 d Force = 0.3368981E-05[ 0.415E-02,-0.415E-02]  d Ewald  = 0.3379470E-05-0.105E-07
 


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


    POTLOK:  cpu time      0.1360: real time      0.1360


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733543  see above
  kinetic energy EKIN   =         0.027086
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.32 K)
  nose potential ES     =        -0.076880
  nose kinetic   EPS    =         0.051471
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731867 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.654 BETA=-0.682
    WAVPRE:  cpu time      0.0831: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1338: real time      1.1356


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0676
    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      0.1066: real time      0.1066
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3460: real time      0.3461

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1087742E-05  (-0.1097968E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.65038E-05    rms(broyden)= 0.60721E-05
  rms(prec ) = 0.14451E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769131
  -Hartree energ DENC   =       -26.55785427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632947
  PAW double counting   =        20.27830000      -20.32328592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840915
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354214 eV

  energy without entropy =       -6.73354214  energy(sigma->0) =       -6.73354214


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1790932E-06  (-0.3505143E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769131
  -Hartree energ DENC   =       -26.55786316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633057
  PAW double counting   =        20.27831178      -20.32329777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840148
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354231 eV

  energy without entropy =       -6.73354231  energy(sigma->0) =       -6.73354231


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3908     alpha+bet : -0.0552

 val. band max:      -10.0742007388   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1713374810   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9028632577
 Fermi energy:        -9.9976467586

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1713      0.00000
      3       0.2051      0.00000
      4       0.9318      0.00000
      5       0.9474      0.00000
      6       1.3523      0.00000
      7       1.3640      0.00000
      8       1.3881      0.00000
      9       1.8398      0.00000
     10       2.2643      0.00000
     11       2.2687      0.00000
     12       2.6792      0.00000
     13       2.7008      0.00000
     14       2.7517      0.00000
     15       2.8376      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
 -2.341  -4.033   0.001  -0.005  -0.005
 -4.033  -6.864   0.002  -0.011  -0.010
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.011  -0.001  -0.332   0.008
 -0.005  -0.010  -0.001   0.008  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.033   0.238   0.214
 -0.406   0.059   0.005  -0.035  -0.031
 -0.033   0.005   0.000  -0.003  -0.003
  0.238  -0.035  -0.003   0.020   0.018
  0.214  -0.031  -0.003   0.018   0.016


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


    CHARGE:  cpu time      0.1406: real time      0.1406
    FORLOC:  cpu time      0.0116: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.24513    -2.54532     7.14788    -1.21828    -1.35578     8.82662
  Hartree     9.11336     8.07837     9.36615    -0.15879    -0.17670     1.15037
  E(xc)      -5.74746    -5.84457    -5.72374    -0.01528    -0.01700     0.11069
  Local     -21.01865   -15.06379   -22.47307     0.92553     1.02999    -6.70549
  n-local    -5.42782    -5.08381    -5.51184     0.05411     0.06022    -0.39204
  augment     0.23652     0.25876     0.23111     0.00351     0.00389    -0.02537
  Kinetic    17.04024    20.15241    16.28011     0.48951     0.54476    -3.54676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.54893    -0.03821    -0.67365     0.08032     0.08938    -0.58197
  in kB      -0.87949    -0.06122    -1.07931     0.12869     0.14320    -0.93242
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.838      -0.060      -1.046       0.122       0.149      -0.970

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.130E+02 -.199E+01 0.144E+02   -.149E+02 0.229E+01 -.166E+02   0.294E+01 -.452E+00 0.327E+01   -.120E-05 0.570E-06 -.676E-05
   -.130E+02 0.199E+01 -.144E+02   0.149E+02 -.229E+01 0.166E+02   -.294E+01 0.452E+00 -.327E+01   0.112E-05 -.601E-06 0.636E-05
 -----------------------------------------------------------------------------------------------
   0.101E-06 0.512E-08 0.155E-06   0.000E+00 0.000E+00 0.000E+00   0.222E-07 0.267E-07 0.414E-07   -.880E-07 -.309E-07 -.403E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73405      5.04085      4.70403         0.980708     -0.150631      1.091242
      5.26595      4.95915      5.29597        -0.980708      0.150631     -1.091242
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354231 eV

  energy  without entropy=       -6.73354231  energy(sigma->0) =       -6.73354231
 d Force =-0.1124698E-05[-0.213E-03, 0.210E-03]  d Energy =-0.1075406E-05-0.493E-07
 d Force = 0.2304524E-05[ 0.322E-02,-0.321E-02]  d Ewald  = 0.2294973E-05 0.955E-08
 


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


    POTLOK:  cpu time      0.1385: real time      0.1386


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733542  see above
  kinetic energy EKIN   =         0.020975
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.40 K)
  nose potential ES     =        -0.070281
  nose kinetic   EPS    =         0.050930
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731919 eV

  maximum distance moved by ions :      0.67E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.655 BETA=-0.681
    WAVPRE:  cpu time      0.0925: real time      0.0925
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0106: real time      0.0106
     LOOP+:  cpu time      1.1507: real time      1.1523


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    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      0.1035: real time      0.1035
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3433: real time      0.3434

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8635777E-06  (-0.9196694E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.83238E-05    rms(broyden)= 0.81910E-05
  rms(prec ) = 0.10279E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768980
  -Hartree energ DENC   =       -26.55789711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633538
  PAW double counting   =        20.27893943      -20.32392567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836953
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354127 eV

  energy without entropy =       -6.73354127  energy(sigma->0) =       -6.73354127


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: 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      0.1252: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9400198E-07  (-0.1909690E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768980
  -Hartree energ DENC   =       -26.55788579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633363
  PAW double counting   =        20.27890599      -20.32389214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837928
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354137 eV

  energy without entropy =       -6.73354137  energy(sigma->0) =       -6.73354137


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3881     alpha+bet : -0.0552

 val. band max:      -10.0741896411   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689737010   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9052159401
 Fermi energy:        -9.9976258918

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1690      0.00000
      3       0.2047      0.00000
      4       0.9328      0.00000
      5       0.9498      0.00000
      6       1.3567      0.00000
      7       1.3672      0.00000
      8       1.3899      0.00000
      9       1.8356      0.00000
     10       2.2725      0.00000
     11       2.2756      0.00000
     12       2.6767      0.00000
     13       2.7006      0.00000
     14       2.7568      0.00000
     15       2.8465      0.00000
     16       2.8662      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.005
 -4.033  -6.864   0.002  -0.011  -0.010
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.011  -0.001  -0.332   0.008
 -0.005  -0.010  -0.001   0.008  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.034   0.235   0.218
 -0.406   0.059   0.005  -0.034  -0.032
 -0.034   0.005   0.000  -0.003  -0.003
  0.235  -0.034  -0.003   0.020   0.018
  0.218  -0.032  -0.003   0.018   0.017


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


    CHARGE:  cpu time      0.1391: real time      0.1391
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0857: real time      0.0857
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0965: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.53782    -2.53843     6.84829    -1.26293    -1.35930     8.84978
  Hartree     9.15224     8.07929     9.32634    -0.16460    -0.17716     1.15338
  E(xc)      -5.74381    -5.84449    -5.72747    -0.01584    -0.01704     0.11098
  Local     -21.24237   -15.06906   -22.24407     0.95946     1.03266    -6.72307
  n-local    -5.44074    -5.08412    -5.49860     0.05610     0.06038    -0.39307
  augment     0.23566     0.25874     0.23194     0.00363     0.00390    -0.02543
  Kinetic    16.92330    20.14964    16.39979     0.50745     0.54618    -3.55606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.56815    -0.03868    -0.65404     0.08327     0.08961    -0.58349
  in kB      -0.91028    -0.06197    -1.04788     0.13341     0.14357    -0.93485
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.879      -0.061      -1.021       0.129       0.148      -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
 -----------------------------------------------------------------------------------------------
   0.132E+02 -.203E+01 0.142E+02   -.152E+02 0.233E+01 -.164E+02   0.299E+01 -.460E+00 0.322E+01   0.245E-05 -.321E-06 0.208E-05
   -.132E+02 0.203E+01 -.142E+02   0.152E+02 -.233E+01 0.164E+02   -.299E+01 0.460E+00 -.322E+01   -.237E-05 0.307E-06 -.192E-05
 -----------------------------------------------------------------------------------------------
   -.248E-07 -.872E-08 -.186E-06   0.000E+00 0.000E+00 0.000E+00   0.446E-07 -.204E-07 -.571E-07   0.813E-07 -.142E-07 0.154E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72921      5.04159      4.70855         0.998526     -0.153339      1.074568
      5.27079      4.95841      5.29145        -0.998526      0.153339     -1.074568
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354137 eV

  energy  without entropy=       -6.73354137  energy(sigma->0) =       -6.73354137
 d Force =-0.1379098E-05[-0.165E-03, 0.162E-03]  d Energy =-0.9486689E-06-0.430E-06
 d Force = 0.1508285E-05[ 0.249E-02,-0.249E-02]  d Ewald  = 0.1508398E-05-0.113E-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  =        -6.733541  see above
  kinetic energy EKIN   =         0.016290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  189.04 K)
  nose potential ES     =        -0.063761
  nose kinetic   EPS    =         0.049048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731965 eV

  maximum distance moved by ions :      0.59E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.660 BETA=-0.685
    WAVPRE:  cpu time      0.0907: real time      0.0907
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0104: real time      0.0105
     LOOP+:  cpu time      1.1444: real time      1.1460


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1077: real time      0.1078
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3520: real time      0.3521

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1274796E-05  (-0.7462549E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.28545E-05    rms(broyden)= 0.26186E-05
  rms(prec ) = 0.92460E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768888
  -Hartree energ DENC   =       -26.55784127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632727
  PAW double counting   =        20.27908930      -20.32407513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841548
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354000 eV

  energy without entropy =       -6.73354000  energy(sigma->0) =       -6.73354000


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8503385E-07  (-0.8797691E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768888
  -Hartree energ DENC   =       -26.55783316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632598
  PAW double counting   =        20.27910027      -20.32408610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842238
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354008 eV

  energy without entropy =       -6.73354008  energy(sigma->0) =       -6.73354008


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3885     alpha+bet : -0.0552

 val. band max:      -10.0742111884   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1693141135   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9048970749
 Fermi energy:        -9.9976305396

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1693      0.00000
      3       0.2069      0.00000
      4       0.9324      0.00000
      5       0.9421      0.00000
      6       1.3533      0.00000
      7       1.3672      0.00000
      8       1.3923      0.00000
      9       1.8526      0.00000
     10       2.2621      0.00000
     11       2.2719      0.00000
     12       2.6881      0.00000
     13       2.7018      0.00000
     14       2.7429      0.00000
     15       2.8401      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
 -2.341  -4.033   0.001  -0.005  -0.005
 -4.033  -6.864   0.002  -0.011  -0.010
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.011  -0.001  -0.333   0.008
 -0.005  -0.010  -0.001   0.008  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.034   0.231   0.222
 -0.406   0.059   0.005  -0.034  -0.032
 -0.034   0.005   0.000  -0.003  -0.003
  0.231  -0.034  -0.003   0.019   0.018
  0.222  -0.032  -0.003   0.018   0.018


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


    CHARGE:  cpu time      0.1349: real time      0.1349
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: 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       5.79660    -2.53234     6.58342    -1.30241    -1.36115     8.86206
  Hartree     9.18663     8.08010     9.29115    -0.16975    -0.17741     1.15498
  E(xc)      -5.74058    -5.84440    -5.73077    -0.01633    -0.01707     0.11113
  Local     -21.44018   -15.07372   -22.04161     0.98945     1.03407    -6.73241
  n-local    -5.45217    -5.08439    -5.48691     0.05785     0.06046    -0.39361
  augment     0.23491     0.25872     0.23268     0.00374     0.00390    -0.02546
  Kinetic    16.81993    20.14722    16.50562     0.52332     0.54692    -3.56099
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.58512    -0.03906    -0.63667     0.08587     0.08973    -0.58429
  in kB      -0.93746    -0.06258    -1.02005     0.13757     0.14377    -0.93614
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.914      -0.062      -0.998       0.134       0.147      -0.959

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.134E+02 -.206E+01 0.140E+02   -.154E+02 0.237E+01 -.161E+02   0.304E+01 -.467E+00 0.318E+01   -.926E-05 0.116E-05 -.447E-05
   -.134E+02 0.206E+01 -.140E+02   0.154E+02 -.237E+01 0.161E+02   -.304E+01 0.467E+00 -.318E+01   0.943E-05 -.115E-05 0.448E-05
 -----------------------------------------------------------------------------------------------
   -.175E-06 -.149E-07 0.189E-07   0.000E+00 0.000E+00 0.000E+00   -.717E-07 0.569E-08 0.138E-07   0.170E-06 0.127E-07 0.855E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72501      5.04224      4.71261         1.014010     -0.155705      1.059640
      5.27499      4.95776      5.28739        -1.014010      0.155705     -1.059640
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354008 eV

  energy  without entropy=       -6.73354008  energy(sigma->0) =       -6.73354008
 d Force =-0.1002015E-05[-0.128E-03, 0.126E-03]  d Energy =-0.1283765E-05 0.282E-06
 d Force = 0.9215228E-06[ 0.194E-02,-0.194E-02]  d Ewald  = 0.9215574E-06-0.346E-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  =        -6.733540  see above
  kinetic energy EKIN   =         0.012728
  kin. lattice  EKIN_LAT=         0.000000  (temperature  147.70 K)
  nose potential ES     =        -0.057397
  nose kinetic   EPS    =         0.046209
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732001 eV

  maximum distance moved by ions :      0.52E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.668 BETA=-0.691
    WAVPRE:  cpu time      0.0923: real time      0.0923
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0106: real time      0.0106
     LOOP+:  cpu time      1.1505: real time      1.1520


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1056: real time      0.1056
    MIXING:  cpu time      0.0968: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3494: real time      0.3495

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1183236E-05  (-0.5525701E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.67178E-05    rms(broyden)= 0.66790E-05
  rms(prec ) = 0.17914E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768839
  -Hartree energ DENC   =       -26.55781946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632455
  PAW double counting   =        20.27923473      -20.32422053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843292
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353881 eV

  energy without entropy =       -6.73353881  energy(sigma->0) =       -6.73353881


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0484: real time      0.0487
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1845444E-06  (-0.1887351E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768839
  -Hartree energ DENC   =       -26.55786068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633056
  PAW double counting   =        20.27930901      -20.32429502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839768
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353900 eV

  energy without entropy =       -6.73353900  energy(sigma->0) =       -6.73353900


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3919     alpha+bet : -0.0552

 val. band max:      -10.0741988421   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721505174   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9020483247
 Fermi energy:        -9.9976324338

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1722      0.00000
      3       0.2082      0.00000
      4       0.9313      0.00000
      5       0.9367      0.00000
      6       1.3483      0.00000
      7       1.3642      0.00000
      8       1.3888      0.00000
      9       1.8591      0.00000
     10       2.2488      0.00000
     11       2.2672      0.00000
     12       2.6925      0.00000
     13       2.7022      0.00000
     14       2.7335      0.00000
     15       2.8341      0.00000
     16       2.8666      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.005
 -4.033  -6.864   0.002  -0.011  -0.010
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.011  -0.001  -0.333   0.008
 -0.005  -0.010  -0.001   0.008  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.035   0.229   0.224
 -0.406   0.059   0.005  -0.033  -0.033
 -0.035   0.005   0.000  -0.003  -0.003
  0.229  -0.033  -0.003   0.019   0.018
  0.224  -0.033  -0.003   0.018   0.018


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


    CHARGE:  cpu time      0.1375: real time      0.1376
    FORLOC:  cpu time      0.0119: real time      0.0119
    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      0.0970: 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       6.02600    -2.52693     6.34862    -1.33741    -1.36182     8.86655
  Hartree     9.21710     8.08082     9.25996    -0.17431    -0.17749     1.15557
  E(xc)      -5.73772    -5.84434    -5.73370    -0.01677    -0.01708     0.11119
  Local     -21.61553   -15.07785   -21.86213     1.01604     1.03458    -6.73582
  n-local    -5.46229    -5.08463    -5.47654     0.05941     0.06049    -0.39381
  augment     0.23425     0.25871     0.23334     0.00384     0.00391    -0.02547
  Kinetic    16.72829    20.14506    16.59942     0.53738     0.54719    -3.56279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.60016    -0.03942    -0.62129     0.08817     0.08978    -0.58458
  in kB      -0.96157    -0.06316    -0.99541     0.14127     0.14384    -0.93660
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.944      -0.063      -0.978       0.139       0.147      -0.954

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.136E+02 -.209E+01 0.138E+02   -.156E+02 0.240E+01 -.159E+02   0.308E+01 -.473E+00 0.314E+01   -.551E-05 0.331E-06 0.257E-05
   -.136E+02 0.209E+01 -.138E+02   0.156E+02 -.240E+01 0.159E+02   -.308E+01 0.473E+00 -.314E+01   0.558E-05 -.292E-06 -.256E-05
 -----------------------------------------------------------------------------------------------
   -.855E-07 -.175E-07 -.666E-07   0.000E+00 0.000E+00 0.000E+00   -.595E-08 0.254E-07 0.328E-07   0.665E-07 0.391E-07 0.154E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72134      5.04280      4.71625         1.027524     -0.157776      1.046239
      5.27866      4.95720      5.28375        -1.027524      0.157776     -1.046239
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353900 eV

  energy  without entropy=       -6.73353900  energy(sigma->0) =       -6.73353900
 d Force =-0.4736500E-06[-0.100E-03, 0.992E-04]  d Energy =-0.1083725E-05 0.610E-06
 d Force = 0.4935877E-06[ 0.152E-02,-0.152E-02]  d Ewald  = 0.4935847E-06 0.293E-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  =        -6.733539  see above
  kinetic energy EKIN   =         0.010027
  kin. lattice  EKIN_LAT=         0.000000  (temperature  116.36 K)
  nose potential ES     =        -0.051249
  nose kinetic   EPS    =         0.042731
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732029 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      0.0840: real time      0.0840
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1400: real time      1.1418


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    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      0.1030: real time      0.1030
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3463: real time      0.3464

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1899026E-06  (-0.3980627E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.58237E-05    rms(broyden)= 0.57993E-05
  rms(prec ) = 0.14534E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768820
  -Hartree energ DENC   =       -26.55792425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633992
  PAW double counting   =        20.27942254      -20.32440893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834291
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353900 eV

  energy without entropy =       -6.73353900  energy(sigma->0) =       -6.73353900


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1476439E-06  (-0.1601634E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768820
  -Hartree energ DENC   =       -26.55789530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633549
  PAW double counting   =        20.27935804      -20.32434424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836778
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353915 eV

  energy without entropy =       -6.73353915  energy(sigma->0) =       -6.73353915


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3912     alpha+bet : -0.0552

 val. band max:      -10.0741838887   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714082420   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9027756467
 Fermi energy:        -9.9976113841

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1714      0.00000
      3       0.2085      0.00000
      4       0.9316      0.00000
      5       0.9356      0.00000
      6       1.3503      0.00000
      7       1.3652      0.00000
      8       1.3882      0.00000
      9       1.8639      0.00000
     10       2.2461      0.00000
     11       2.2678      0.00000
     12       2.6939      0.00000
     13       2.7034      0.00000
     14       2.7315      0.00000
     15       2.8364      0.00000
     16       2.8676      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.005
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.333   0.008
 -0.005  -0.011  -0.001   0.008  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.035   0.226   0.227
 -0.406   0.059   0.005  -0.033  -0.033
 -0.035   0.005   0.000  -0.003  -0.003
  0.226  -0.033  -0.003   0.018   0.018
  0.227  -0.033  -0.003   0.018   0.018


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


    CHARGE:  cpu time      0.1383: real time      0.1383
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.23016    -2.52212     6.13965    -1.36856    -1.36164     8.86550
  Hartree     9.24422     8.08145     9.23219    -0.17837    -0.17747     1.15543
  E(xc)      -5.73518    -5.84429    -5.73631    -0.01716    -0.01707     0.11117
  Local     -21.77157   -15.08153   -21.70239     1.03970     1.03444    -6.73501
  n-local    -5.47130    -5.08484    -5.46731     0.06079     0.06048    -0.39376
  augment     0.23367     0.25870     0.23393     0.00393     0.00391    -0.02547
  Kinetic    16.64671    20.14312    16.68288     0.54990     0.54711    -3.56236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.61356    -0.03976    -0.60761     0.09022     0.08977    -0.58450
  in kB      -0.98303    -0.06371    -0.97350     0.14455     0.14382    -0.93647
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.969      -0.063      -0.959       0.142       0.146      -0.951

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

  length of vectors
    10.000000000 10.000000000 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 0.137E+02   -.158E+02 0.243E+01 -.157E+02   0.312E+01 -.479E+00 0.310E+01   0.369E-05 -.104E-05 0.901E-05
   -.137E+02 0.211E+01 -.137E+02   0.158E+02 -.243E+01 0.157E+02   -.312E+01 0.479E+00 -.310E+01   -.369E-05 0.100E-05 -.905E-05
 -----------------------------------------------------------------------------------------------
   0.114E-06 0.141E-08 0.998E-07   0.000E+00 0.000E+00 0.000E+00   0.917E-08 -.735E-08 -.220E-07   0.573E-08 -.432E-07 -.380E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71811      5.04329      4.71953         1.039389     -0.159597      1.034147
      5.28189      4.95671      5.28047        -1.039388      0.159597     -1.034147
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353915 eV

  energy  without entropy=       -6.73353915  energy(sigma->0) =       -6.73353915
 d Force =-0.1820652E-07[-0.789E-04, 0.789E-04]  d Energy = 0.1530021E-06-0.171E-06
 d Force = 0.1837270E-06[ 0.120E-02,-0.120E-02]  d Ewald  = 0.1837048E-06 0.222E-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  =        -6.733539  see above
  kinetic energy EKIN   =         0.007980
  kin. lattice  EKIN_LAT=         0.000000  (temperature   92.61 K)
  nose potential ES     =        -0.045360
  nose kinetic   EPS    =         0.038868
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732050 eV

  maximum distance moved by ions :      0.41E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.693 BETA=-0.710
    WAVPRE:  cpu time      0.0844: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1367: real time      1.1382


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3484: real time      0.3485

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1146047E-05  (-0.2593439E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.35275E-05    rms(broyden)= 0.35068E-05
  rms(prec ) = 0.46727E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768824
  -Hartree energ DENC   =       -26.55782863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632509
  PAW double counting   =        20.27910967      -20.32409535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842559
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354015 eV

  energy without entropy =       -6.73354015  energy(sigma->0) =       -6.73354015


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1263: real time      0.1264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1106880E-07  (-0.2516742E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768824
  -Hartree energ DENC   =       -26.55784684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632779
  PAW double counting   =        20.27916061      -20.32414645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840994
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354016 eV

  energy without entropy =       -6.73354016  energy(sigma->0) =       -6.73354016


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3868     alpha+bet : -0.0552

 val. band max:      -10.0742049677   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1677792391   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9064257286
 Fermi energy:        -9.9976208559

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1678      0.00000
      3       0.2069      0.00000
      4       0.9328      0.00000
      5       0.9416      0.00000
      6       1.3583      0.00000
      7       1.3695      0.00000
      8       1.3902      0.00000
      9       1.8602      0.00000
     10       2.2623      0.00000
     11       2.2729      0.00000
     12       2.6895      0.00000
     13       2.7022      0.00000
     14       2.7422      0.00000
     15       2.8491      0.00000
     16       2.8696      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.005
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.333   0.008
 -0.005  -0.011  -0.001   0.008  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.035   0.224   0.229
 -0.406   0.059   0.005  -0.033  -0.033
 -0.035   0.005   0.000  -0.003  -0.003
  0.224  -0.033  -0.003   0.018   0.018
  0.229  -0.033  -0.003   0.018   0.019


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


    CHARGE:  cpu time      0.1372: real time      0.1372
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0836: real time      0.0836
    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       6.41274    -2.51782     5.95276    -1.39642    -1.36086     8.86053
  Hartree     9.26848     8.08203     9.20737    -0.18200    -0.17737     1.15478
  E(xc)      -5.73290    -5.84422    -5.73863    -0.01751    -0.01706     0.11111
  Local     -21.91115   -15.08482   -21.55954     1.06087     1.03385    -6.73124
  n-local    -5.47937    -5.08503    -5.45906     0.06203     0.06045    -0.39354
  augment     0.23316     0.25869     0.23446     0.00401     0.00391    -0.02546
  Kinetic    16.57380    20.14142    16.75755     0.56109     0.54680    -3.56037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.62549    -0.04001    -0.59535     0.09206     0.08972    -0.58419
  in kB      -1.00215    -0.06411    -0.95386     0.14750     0.14375    -0.93597
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.991      -0.064      -0.942       0.146       0.145      -0.947

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.139E+02 -.213E+01 0.135E+02   -.160E+02 0.245E+01 -.156E+02   0.315E+01 -.483E+00 0.307E+01   -.432E-05 0.719E-06 -.537E-05
   -.139E+02 0.213E+01 -.135E+02   0.160E+02 -.245E+01 0.156E+02   -.315E+01 0.483E+00 -.307E+01   0.461E-05 -.776E-06 0.563E-05
 -----------------------------------------------------------------------------------------------
   -.362E-06 0.838E-07 -.345E-06   0.000E+00 0.000E+00 0.000E+00   -.386E-07 0.102E-07 -.440E-07   0.282E-06 -.574E-07 0.260E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71525      5.04373      4.72250         1.049911     -0.161214      1.023229
      5.28475      4.95627      5.27750        -1.049911      0.161214     -1.023230
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354016 eV

  energy  without entropy=       -6.73354016  energy(sigma->0) =       -6.73354016
 d Force = 0.2658819E-06[-0.629E-04, 0.635E-04]  d Energy = 0.1009472E-05-0.744E-06
 d Force =-0.3956258E-07[ 0.964E-03,-0.964E-03]  d Ewald  =-0.3958787E-07 0.253E-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  =        -6.733540  see above
  kinetic energy EKIN   =         0.006424
  kin. lattice  EKIN_LAT=         0.000000  (temperature   74.55 K)
  nose potential ES     =        -0.039764
  nose kinetic   EPS    =         0.034813
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732067 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      0.0842: real time      0.0842
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1387: real time      1.1402


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1028: real time      0.1028
    MIXING:  cpu time      0.0967: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3418: real time      0.3420

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5299301E-05  (-0.6062433E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394104 magnetization 

 Broyden mixing:
  rms(total) = 0.85751E-03    rms(broyden)= 0.85208E-03
  rms(prec ) = 0.97659E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768844
  -Hartree energ DENC   =       -26.55787493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633444
  PAW double counting   =        20.27921974      -20.32420579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838318
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353485 eV

  energy without entropy =       -6.73353485  energy(sigma->0) =       -6.73353485


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    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      0.1035: real time      0.1035
    MIXING:  cpu time      0.0970: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3289: real time      0.3290

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2035213E-05  (-0.1304143E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.56687E-03    rms(broyden)= 0.56633E-03
  rms(prec ) = 0.65426E-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  =         9.84768844
  -Hartree energ DENC   =       -26.55774309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631395
  PAW double counting   =        20.27902438      -20.32400962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849739
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353689 eV

  energy without entropy =       -6.73353689  energy(sigma->0) =       -6.73353689


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0513
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1052: real time      0.1052
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3328: real time      0.3329

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1277725E-05  (-0.1225589E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.46731E-04    rms(broyden)= 0.46277E-04
  rms(prec ) = 0.80738E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8574
  1.0180  2.6968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768844
  -Hartree energ DENC   =       -26.55790662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633788
  PAW double counting   =        20.27921836      -20.32420464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835801
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353816 eV

  energy without entropy =       -6.73353816  energy(sigma->0) =       -6.73353816


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1292: real time      0.1292

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3398113E-06  (-0.1045187E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768844
  -Hartree energ DENC   =       -26.55789236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633559
  PAW double counting   =        20.27915194      -20.32413810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837044
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353850 eV

  energy without entropy =       -6.73353850  energy(sigma->0) =       -6.73353850


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3869     alpha+bet : -0.0552

 val. band max:      -10.0741852197   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1681309385   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9060542811
 Fermi energy:        -9.9976242820

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1681      0.00000
      3       0.2077      0.00000
      4       0.9332      0.00000
      5       0.9424      0.00000
      6       1.3554      0.00000
      7       1.3710      0.00000
      8       1.3907      0.00000
      9       1.8584      0.00000
     10       2.2595      0.00000
     11       2.2711      0.00000
     12       2.6893      0.00000
     13       2.7063      0.00000
     14       2.7422      0.00000
     15       2.8497      0.00000
     16       2.8657      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.005
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.333   0.008
 -0.005  -0.011  -0.001   0.008  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.036   0.221   0.231
 -0.406   0.059   0.005  -0.032  -0.034
 -0.036   0.005   0.000  -0.003  -0.003
  0.221  -0.032  -0.003   0.018   0.018
  0.231  -0.034  -0.003   0.018   0.019


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


    CHARGE:  cpu time      0.1375: real time      0.1375
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0116
    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       6.57696    -2.51395     5.78467    -1.42149    -1.35966     8.85280
  Hartree     9.29034     8.08254     9.18499    -0.18527    -0.17721     1.15378
  E(xc)      -5.73087    -5.84418    -5.74073    -0.01782    -0.01705     0.11101
  Local     -22.03671   -15.08778   -21.43101     1.07991     1.03294    -6.72536
  n-local    -5.48662    -5.08520    -5.45164     0.06314     0.06039    -0.39320
  augment     0.23270     0.25868     0.23495     0.00408     0.00391    -0.02543
  Kinetic    16.50806    20.13986    16.82483     0.57118     0.54632    -3.55726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.63640    -0.04029    -0.58420     0.09373     0.08964    -0.58367
  in kB      -1.01963    -0.06455    -0.93599     0.15017     0.14362    -0.93514
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.011      -0.064      -0.926       0.149       0.145      -0.944

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.140E+02 -.215E+01 0.134E+02   -.161E+02 0.248E+01 -.154E+02   0.318E+01 -.488E+00 0.304E+01   0.121E-04 -.233E-05 -.626E-05
   -.140E+02 0.215E+01 -.134E+02   0.161E+02 -.248E+01 0.154E+02   -.318E+01 0.488E+00 -.304E+01   -.122E-04 0.256E-05 0.635E-05
 -----------------------------------------------------------------------------------------------
   -.636E-08 -.167E-06 -.124E-06   0.000E+00 0.000E+00 0.000E+00   0.942E-08 -.756E-07 -.339E-07   -.147E-07 0.234E-06 0.889E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71270      5.04412      4.72520         1.059276     -0.162657      1.013292
      5.28730      4.95588      5.27480        -1.059276      0.162657     -1.013292
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353850 eV

  energy  without entropy=       -6.73353850  energy(sigma->0) =       -6.73353850
 d Force = 0.4219060E-06[-0.508E-04, 0.516E-04]  d Energy =-0.1657620E-05 0.208E-05
 d Force =-0.2000173E-06[ 0.780E-03,-0.781E-03]  d Ewald  =-0.2000430E-06 0.256E-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  =        -6.733539  see above
  kinetic energy EKIN   =         0.005236
  kin. lattice  EKIN_LAT=         0.000000  (temperature   60.76 K)
  nose potential ES     =        -0.034488
  nose kinetic   EPS    =         0.030714
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732077 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      0.0846: real time      0.0846
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.7997: real time      1.8016


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0695
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3449

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3679325E-05  (-0.4974261E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.76729E-03    rms(broyden)= 0.76234E-03
  rms(prec ) = 0.87687E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768876
  -Hartree energ DENC   =       -26.55787529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633496
  PAW double counting   =        20.27903455      -20.32402055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838335
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353448 eV

  energy without entropy =       -6.73353448  energy(sigma->0) =       -6.73353448


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1032
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3244: real time      0.3245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1464618E-05  (-0.1234018E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.51438E-03    rms(broyden)= 0.51387E-03
  rms(prec ) = 0.59603E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8359
  2.8359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768876
  -Hartree energ DENC   =       -26.55787297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633397
  PAW double counting   =        20.27899938      -20.32398534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838618
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353595 eV

  energy without entropy =       -6.73353595  energy(sigma->0) =       -6.73353595


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1033
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3256: real time      0.3257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1266281E-05  (-0.9578964E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.48681E-04    rms(broyden)= 0.48303E-04
  rms(prec ) = 0.82825E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8580
  1.0192  2.6968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768876
  -Hartree energ DENC   =       -26.55787011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633338
  PAW double counting   =        20.27886100      -20.32384703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838964
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353722 eV

  energy without entropy =       -6.73353722  energy(sigma->0) =       -6.73353722


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5802316E-06  (-0.1008484E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768876
  -Hartree energ DENC   =       -26.55787659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633404
  PAW double counting   =        20.27887243      -20.32385849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838438
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353780 eV

  energy without entropy =       -6.73353780  energy(sigma->0) =       -6.73353780


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3911     alpha+bet : -0.0552

 val. band max:      -10.0741921886   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720167583   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9021754303
 Fermi energy:        -9.9976567393

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1720      0.00000
      3       0.2077      0.00000
      4       0.9317      0.00000
      5       0.9412      0.00000
      6       1.3495      0.00000
      7       1.3653      0.00000
      8       1.3880      0.00000
      9       1.8535      0.00000
     10       2.2534      0.00000
     11       2.2660      0.00000
     12       2.6878      0.00000
     13       2.7049      0.00000
     14       2.7399      0.00000
     15       2.8415      0.00000
     16       2.8614      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.005
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.333   0.008
 -0.005  -0.011  -0.001   0.008  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.036   0.219   0.233
 -0.406   0.059   0.005  -0.032  -0.034
 -0.036   0.005   0.000  -0.003  -0.003
  0.219  -0.032  -0.003   0.017   0.018
  0.233  -0.034  -0.003   0.018   0.020


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


    CHARGE:  cpu time      0.1401: real time      0.1401
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0983: real time      0.0983
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.72557    -2.51045     5.63256    -1.44417    -1.35817     8.84314
  Hartree     9.31008     8.08301     9.16479    -0.18823    -0.17702     1.15252
  E(xc)      -5.72901    -5.84414    -5.74262    -0.01811    -0.01703     0.11089
  Local     -22.15031   -15.09046   -21.31475     1.09714     1.03181    -6.71803
  n-local    -5.49318    -5.08536    -5.44493     0.06415     0.06033    -0.39277
  augment     0.23228     0.25867     0.23539     0.00414     0.00391    -0.02541
  Kinetic    16.44871    20.13847    16.88560     0.58030     0.54572    -3.55338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.64612    -0.04050    -0.57421     0.09522     0.08955    -0.58304
  in kB      -1.03520    -0.06489    -0.91999     0.15256     0.14347    -0.93413
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.028      -0.065      -0.912       0.152       0.145      -0.942

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.141E+02 -.217E+01 0.133E+02   -.163E+02 0.250E+01 -.153E+02   0.320E+01 -.492E+00 0.301E+01   0.222E-05 -.116E-05 -.617E-05
   -.141E+02 0.217E+01 -.133E+02   0.163E+02 -.250E+01 0.153E+02   -.320E+01 0.492E+00 -.301E+01   -.217E-05 0.114E-05 0.621E-05
 -----------------------------------------------------------------------------------------------
   -.661E-07 0.176E-07 -.535E-07   0.000E+00 0.000E+00 0.000E+00   -.716E-08 0.478E-08 -.346E-08   0.529E-07 -.194E-07 0.386E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71042      5.04447      4.72767         1.067682     -0.163955      1.004230
      5.28958      4.95553      5.27233        -1.067682      0.163955     -1.004230
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353780 eV

  energy  without entropy=       -6.73353780  energy(sigma->0) =       -6.73353780
 d Force = 0.5444008E-06[-0.414E-04, 0.425E-04]  d Energy =-0.7080054E-06 0.125E-05
 d Force =-0.3152331E-06[ 0.640E-03,-0.641E-03]  d Ewald  =-0.3152553E-06 0.223E-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  =        -6.733538  see above
  kinetic energy EKIN   =         0.004324
  kin. lattice  EKIN_LAT=         0.000000  (temperature   50.18 K)
  nose potential ES     =        -0.029551
  nose kinetic   EPS    =         0.026680
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732084 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      0.0845: real time      0.0845
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.7884: real time      1.7902


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3420: real time      0.3420

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1847076E-05  (-0.4137307E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.69762E-03    rms(broyden)= 0.69310E-03
  rms(prec ) = 0.79651E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768916
  -Hartree energ DENC   =       -26.55789100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633722
  PAW double counting   =        20.27887999      -20.32386608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837108
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353537 eV

  energy without entropy =       -6.73353537  energy(sigma->0) =       -6.73353537


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3241: real time      0.3244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1269769E-05  (-0.1036880E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.46895E-03    rms(broyden)= 0.46849E-03
  rms(prec ) = 0.54364E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8421
  2.8421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768916
  -Hartree energ DENC   =       -26.55787374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633370
  PAW double counting   =        20.27891432      -20.32390010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838640
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353664 eV

  energy without entropy =       -6.73353664  energy(sigma->0) =       -6.73353664


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    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      0.1028: real time      0.1028
    MIXING:  cpu time      0.0970: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3243: real time      0.3244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1240482E-05  (-0.7865444E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.45532E-04    rms(broyden)= 0.45195E-04
  rms(prec ) = 0.77928E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8581
  1.0231  2.6931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768916
  -Hartree energ DENC   =       -26.55788022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633490
  PAW double counting   =        20.27865421      -20.32364028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838207
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353788 eV

  energy without entropy =       -6.73353788  energy(sigma->0) =       -6.73353788


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    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      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5644703E-06  (-0.8455565E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768916
  -Hartree energ DENC   =       -26.55788249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633490
  PAW double counting   =        20.27866174      -20.32364780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838037
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353844 eV

  energy without entropy =       -6.73353844  energy(sigma->0) =       -6.73353844


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3921     alpha+bet : -0.0552

 val. band max:      -10.0741901843   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1728783513   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9013118330
 Fermi energy:        -9.9976584024

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1729      0.00000
      3       0.2076      0.00000
      4       0.9314      0.00000
      5       0.9407      0.00000
      6       1.3488      0.00000
      7       1.3635      0.00000
      8       1.3875      0.00000
      9       1.8527      0.00000
     10       2.2519      0.00000
     11       2.2650      0.00000
     12       2.6877      0.00000
     13       2.7043      0.00000
     14       2.7390      0.00000
     15       2.8396      0.00000
     16       2.8608      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.005
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.334   0.008
 -0.005  -0.011  -0.001   0.008  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.036   0.218   0.235
 -0.406   0.059   0.005  -0.032  -0.034
 -0.036   0.005   0.000  -0.003  -0.003
  0.218  -0.032  -0.003   0.017   0.018
  0.235  -0.034  -0.003   0.018   0.020


------------------------ 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      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0113: real time      0.0117
    MIXING:  cpu time      0.0977: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.86094    -2.50726     5.49400    -1.46483    -1.35648     8.83213
  Hartree     9.32806     8.08344     9.14639    -0.19092    -0.17680     1.15108
  E(xc)      -5.72732    -5.84410    -5.74435    -0.01837    -0.01701     0.11076
  Local     -22.25378   -15.09290   -21.20884     1.11284     1.03052    -6.70966
  n-local    -5.49916    -5.08550    -5.43881     0.06506     0.06025    -0.39228
  augment     0.23191     0.25867     0.23579     0.00420     0.00390    -0.02538
  Kinetic    16.39463    20.13720    16.94094     0.58860     0.54504    -3.54895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.65498    -0.04071    -0.56514     0.09658     0.08943    -0.58231
  in kB      -1.04939    -0.06523    -0.90545     0.15474     0.14329    -0.93297
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.044      -0.065      -0.899       0.154       0.144      -0.939

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.142E+02 -.218E+01 0.132E+02   -.164E+02 0.251E+01 -.152E+02   0.322E+01 -.495E+00 0.299E+01   0.166E-05 -.114E-05 -.411E-05
   -.142E+02 0.218E+01 -.132E+02   0.164E+02 -.251E+01 0.152E+02   -.322E+01 0.495E+00 -.299E+01   -.162E-05 0.112E-05 0.415E-05
 -----------------------------------------------------------------------------------------------
   -.473E-07 0.172E-07 -.490E-07   0.000E+00 0.000E+00 0.000E+00   -.563E-08 0.733E-08 -.241E-07   0.362E-07 -.173E-07 0.382E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70836      5.04479      4.72993         1.075288     -0.165133      0.995884
      5.29164      4.95521      5.27007        -1.075288      0.165133     -0.995884
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353844 eV

  energy  without entropy=       -6.73353844  energy(sigma->0) =       -6.73353844
 d Force = 0.6041619E-06[-0.344E-04, 0.356E-04]  d Energy = 0.6474136E-06-0.433E-07
 d Force =-0.3981538E-06[ 0.532E-03,-0.533E-03]  d Ewald  =-0.3981739E-06 0.201E-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  =        -6.733538  see above
  kinetic energy EKIN   =         0.003621
  kin. lattice  EKIN_LAT=         0.000000  (temperature   42.01 K)
  nose potential ES     =        -0.024967
  nose kinetic   EPS    =         0.022795
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732091 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      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7764: real time      1.7786


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    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      0.1036: real time      0.1037
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3420: real time      0.3421

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1185403E-05  (-0.3489665E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.64064E-03    rms(broyden)= 0.63649E-03
  rms(prec ) = 0.73119E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768961
  -Hartree energ DENC   =       -26.55788944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633661
  PAW double counting   =        20.27865095      -20.32363703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837383
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353669 eV

  energy without entropy =       -6.73353669  energy(sigma->0) =       -6.73353669


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3245: real time      0.3246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1041552E-05  (-0.8700953E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.43042E-03    rms(broyden)= 0.42999E-03
  rms(prec ) = 0.49899E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8464
  2.8464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768961
  -Hartree energ DENC   =       -26.55786020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633185
  PAW double counting   =        20.27855541      -20.32354125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839959
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353773 eV

  energy without entropy =       -6.73353773  energy(sigma->0) =       -6.73353773


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3267: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1087155E-05  (-0.6693711E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.42580E-04    rms(broyden)= 0.42276E-04
  rms(prec ) = 0.72296E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8586
  1.0247  2.6924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768961
  -Hartree energ DENC   =       -26.55789285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633651
  PAW double counting   =        20.27843686      -20.32342298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837240
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353882 eV

  energy without entropy =       -6.73353882  energy(sigma->0) =       -6.73353882


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    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
    --------------------------------------------
      LOOP:  cpu time      0.1265: real time      0.1266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5054117E-06  (-0.7405809E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768961
  -Hartree energ DENC   =       -26.55788881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633561
  PAW double counting   =        20.27843150      -20.32341758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837608
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353933 eV

  energy without entropy =       -6.73353933  energy(sigma->0) =       -6.73353933


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3919     alpha+bet : -0.0552

 val. band max:      -10.0741880410   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1727099547   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9014780863
 Fermi energy:        -9.9976538573

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1727      0.00000
      3       0.2076      0.00000
      4       0.9314      0.00000
      5       0.9406      0.00000
      6       1.3493      0.00000
      7       1.3634      0.00000
      8       1.3877      0.00000
      9       1.8533      0.00000
     10       2.2517      0.00000
     11       2.2653      0.00000
     12       2.6880      0.00000
     13       2.7042      0.00000
     14       2.7388      0.00000
     15       2.8397      0.00000
     16       2.8612      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.005
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.334   0.008
 -0.005  -0.011  -0.001   0.008  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.036   0.216   0.236
 -0.406   0.059   0.005  -0.031  -0.034
 -0.036   0.005   0.000  -0.003  -0.003
  0.216  -0.031  -0.003   0.017   0.018
  0.236  -0.034  -0.003   0.018   0.020


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


    CHARGE:  cpu time      0.1352: real time      0.1353
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0890: real time      0.0890
    FORHAR:  cpu time      0.0123: real time      0.0123
    MIXING:  cpu time      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.98510    -2.50433     5.36692    -1.48378    -1.35464     8.82017
  Hartree     9.34456     8.08382     9.12950    -0.19339    -0.17656     1.14952
  E(xc)      -5.72578    -5.84406    -5.74594    -0.01860    -0.01699     0.11061
  Local     -22.34868   -15.09514   -21.11170     1.12723     1.02913    -6.70058
  n-local    -5.50464    -5.08563    -5.43320     0.06591     0.06017    -0.39175
  augment     0.23156     0.25866     0.23616     0.00425     0.00390    -0.02535
  Kinetic    16.34504    20.13602    16.99170     0.59621     0.54430    -3.54415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.66310    -0.04091    -0.55681     0.09783     0.08931    -0.58152
  in kB      -1.06241    -0.06554    -0.89211     0.15674     0.14309    -0.93171
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.058      -0.065      -0.886       0.156       0.144      -0.937

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.143E+02 -.220E+01 0.131E+02   -.165E+02 0.253E+01 -.150E+02   0.325E+01 -.498E+00 0.296E+01   0.254E-05 -.125E-05 -.250E-05
   -.143E+02 0.220E+01 -.131E+02   0.165E+02 -.253E+01 0.150E+02   -.325E+01 0.498E+00 -.296E+01   -.251E-05 0.123E-05 0.253E-05
 -----------------------------------------------------------------------------------------------
   -.389E-07 0.138E-07 -.347E-07   0.000E+00 0.000E+00 0.000E+00   -.367E-08 0.403E-08 -.352E-08   0.297E-07 -.134E-07 0.265E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70648      5.04508      4.73202         1.082224     -0.166208      0.988157
      5.29352      4.95492      5.26798        -1.082224      0.166208     -0.988157
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353933 eV

  energy  without entropy=       -6.73353933  energy(sigma->0) =       -6.73353933
 d Force = 0.5572441E-06[-0.290E-04, 0.301E-04]  d Energy = 0.8842456E-06-0.327E-06
 d Force =-0.4582376E-06[ 0.449E-03,-0.450E-03]  d Ewald  =-0.4582567E-06 0.191E-10
 


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


    POTLOK:  cpu time      0.1366: real time      0.1366


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733539  see above
  kinetic energy EKIN   =         0.003075
  kin. lattice  EKIN_LAT=         0.000000  (temperature   35.68 K)
  nose potential ES     =        -0.020750
  nose kinetic   EPS    =         0.019118
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732096 eV

  maximum distance moved by ions :      0.26E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.7895: real time      1.7914


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3429: real time      0.3430

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9066740E-06  (-0.2986015E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.59285E-03    rms(broyden)= 0.58901E-03
  rms(prec ) = 0.67656E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769012
  -Hartree energ DENC   =       -26.55788548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633561
  PAW double counting   =        20.27841164      -20.32339768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837855
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353791 eV

  energy without entropy =       -6.73353791  energy(sigma->0) =       -6.73353791


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0478: 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      0.1265: real time      0.1266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8543243E-06  (-0.7361674E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769012
  -Hartree energ DENC   =       -26.55785288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633063
  PAW double counting   =        20.27825827      -20.32324413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840720
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353877 eV

  energy without entropy =       -6.73353877  energy(sigma->0) =       -6.73353877


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3916     alpha+bet : -0.0552

 val. band max:      -10.0742036011   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723145045   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9018890966
 Fermi energy:        -9.9976626304

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1723      0.00000
      3       0.2076      0.00000
      4       0.9316      0.00000
      5       0.9406      0.00000
      6       1.3505      0.00000
      7       1.3629      0.00000
      8       1.3882      0.00000
      9       1.8541      0.00000
     10       2.2522      0.00000
     11       2.2661      0.00000
     12       2.6882      0.00000
     13       2.7040      0.00000
     14       2.7388      0.00000
     15       2.8393      0.00000
     16       2.8623      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.005
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.334   0.008
 -0.005  -0.011  -0.001   0.008  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.037   0.214   0.238
 -0.406   0.059   0.005  -0.031  -0.035
 -0.037   0.005   0.000  -0.003  -0.003
  0.214  -0.031  -0.003   0.016   0.018
  0.238  -0.035  -0.003   0.018   0.020


------------------------ 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      0.0871: real time      0.0871
    FORHAR:  cpu time      0.0125: real time      0.0125
    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       7.09979    -2.50162     5.24952    -1.50128    -1.35270     8.80754
  Hartree     9.35996     8.08419     9.11376    -0.19570    -0.17630     1.14786
  E(xc)      -5.72406    -5.84402    -5.74768    -0.01887    -0.01696     0.11042
  Local     -22.43663   -15.09721   -21.02171     1.14057     1.02765    -6.69096
  n-local    -5.50976    -5.08576    -5.42797     0.06669     0.06008    -0.39119
  augment     0.23124     0.25865     0.23651     0.00431     0.00389    -0.02531
  Kinetic    16.29866    20.13497    17.03918     0.60333     0.54351    -3.53901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.67106    -0.04105    -0.54864     0.09906     0.08918    -0.58065
  in kB      -1.07516    -0.06577    -0.87902     0.15871     0.14288    -0.93030
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.071      -0.066      -0.874       0.158       0.144      -0.935

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E+02 -.221E+01 0.130E+02   -.166E+02 0.255E+01 -.149E+02   0.326E+01 -.501E+00 0.294E+01   0.566E-04 -.975E-05 -.809E-04
   -.144E+02 0.221E+01 -.130E+02   0.166E+02 -.255E+01 0.149E+02   -.326E+01 0.501E+00 -.294E+01   -.567E-04 0.981E-05 0.808E-04
 -----------------------------------------------------------------------------------------------
   0.857E-07 -.718E-07 0.783E-07   0.000E+00 0.000E+00 0.000E+00   0.108E-07 -.152E-07 0.126E-07   -.760E-07 0.557E-07 -.664E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70475      5.04534      4.73397         1.089139     -0.167281      0.980348
      5.29525      4.95466      5.26603        -1.089139      0.167281     -0.980348
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353877 eV

  energy  without entropy=       -6.73353877  energy(sigma->0) =       -6.73353877
 d Force =-0.1685441E-05[-0.291E-04, 0.258E-04]  d Energy =-0.5577614E-06-0.113E-05
 d Force =-0.5023984E-06[ 0.384E-03,-0.385E-03]  d Ewald  =-0.5024157E-06 0.172E-10
 


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


    POTLOK:  cpu time      0.1365: real time      0.1365


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733539  see above
  kinetic energy EKIN   =         0.002648
  kin. lattice  EKIN_LAT=         0.000000  (temperature   30.72 K)
  nose potential ES     =        -0.016907
  nose kinetic   EPS    =         0.015697
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732100 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      0.0900: real time      0.0900
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0106: real time      0.0106
     LOOP+:  cpu time      1.1427: real time      1.1442


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0685
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1057: real time      0.1057
    MIXING:  cpu time      0.0957: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3441

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7637905E-06  (-0.2606250E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.53453E-03    rms(broyden)= 0.53026E-03
  rms(prec ) = 0.62684E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769065
  -Hartree energ DENC   =       -26.55790297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633899
  PAW double counting   =        20.27820541      -20.32319156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836409
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353715 eV

  energy without entropy =       -6.73353715  energy(sigma->0) =       -6.73353715


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1240: real time      0.1241

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8618406E-06  (-0.6072074E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769065
  -Hartree energ DENC   =       -26.55783918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632988
  PAW double counting   =        20.27798220      -20.32296803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841995
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353801 eV

  energy without entropy =       -6.73353801  energy(sigma->0) =       -6.73353801


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3918     alpha+bet : -0.0552

 val. band max:      -10.0742099769   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1726031855   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9016067914
 Fermi energy:        -9.9976755998

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1726      0.00000
      3       0.2079      0.00000
      4       0.9316      0.00000
      5       0.9406      0.00000
      6       1.3486      0.00000
      7       1.3644      0.00000
      8       1.3876      0.00000
      9       1.8543      0.00000
     10       2.2512      0.00000
     11       2.2653      0.00000
     12       2.6885      0.00000
     13       2.7048      0.00000
     14       2.7386      0.00000
     15       2.8398      0.00000
     16       2.8612      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.005
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.334   0.008
 -0.005  -0.011  -0.001   0.008  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.037   0.213   0.239
 -0.406   0.059   0.005  -0.031  -0.035
 -0.037   0.005   0.000  -0.003  -0.003
  0.213  -0.031  -0.003   0.016   0.018
  0.239  -0.035  -0.003   0.018   0.021


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


    CHARGE:  cpu time      0.1397: real time      0.1397
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.0850: real time      0.0850
    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       7.20642    -2.49911     5.14038    -1.51756    -1.35068     8.79443
  Hartree     9.37414     8.08453     9.09925    -0.19782    -0.17604     1.14615
  E(xc)      -5.72276    -5.84399    -5.74901    -0.01907    -0.01693     0.11025
  Local     -22.51815   -15.09915   -20.93827     1.15294     1.02611    -6.68099
  n-local    -5.51446    -5.08587    -5.42316     0.06741     0.05999    -0.39060
  augment     0.23094     0.25865     0.23683     0.00436     0.00388    -0.02527
  Kinetic    16.25605    20.13394    17.08285     0.60988     0.54270    -3.53372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.67808    -0.04125    -0.54140     0.10014     0.08904    -0.57976
  in kB      -1.08641    -0.06608    -0.86742     0.16045     0.14265    -0.92888
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.083      -0.066      -0.863       0.160       0.143      -0.933

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.145E+02 -.222E+01 0.129E+02   -.167E+02 0.256E+01 -.148E+02   0.328E+01 -.504E+00 0.292E+01   0.546E-04 -.909E-05 -.907E-04
   -.145E+02 0.222E+01 -.129E+02   0.167E+02 -.256E+01 0.148E+02   -.328E+01 0.504E+00 -.292E+01   -.546E-04 0.914E-05 0.907E-04
 -----------------------------------------------------------------------------------------------
   -.115E-07 -.783E-07 0.123E-08   0.000E+00 0.000E+00 0.000E+00   0.182E-09 -.176E-07 0.421E-08   0.289E-08 0.462E-07 0.477E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70315      5.04559      4.73580         1.094996     -0.168188      0.973674
      5.29685      4.95441      5.26420        -1.094996      0.168188     -0.973674
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353801 eV

  energy  without entropy=       -6.73353801  energy(sigma->0) =       -6.73353801
 d Force =-0.3458481E-05[-0.252E-04, 0.183E-04]  d Energy =-0.7562742E-06-0.270E-05
 d Force =-0.5352556E-06[ 0.333E-03,-0.334E-03]  d Ewald  =-0.5352707E-06 0.152E-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  =        -6.733538  see above
  kinetic energy EKIN   =         0.002312
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.83 K)
  nose potential ES     =        -0.013445
  nose kinetic   EPS    =         0.012566
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732106 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      0.0835: 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      1.1348: real time      1.1364


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    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
    CHARGE:  cpu time      0.1078: real time      0.1078
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3469: real time      0.3472

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7343617E-06  (-0.2292752E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.50199E-03    rms(broyden)= 0.49799E-03
  rms(prec ) = 0.59141E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769121
  -Hartree energ DENC   =       -26.55791627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634136
  PAW double counting   =        20.27799888      -20.32298506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835296
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353642 eV

  energy without entropy =       -6.73353642  energy(sigma->0) =       -6.73353642


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9297619E-06  (-0.5592116E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769121
  -Hartree energ DENC   =       -26.55783065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632857
  PAW double counting   =        20.27779492      -20.32278058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842725
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353735 eV

  energy without entropy =       -6.73353735  energy(sigma->0) =       -6.73353735


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3930     alpha+bet : -0.0552

 val. band max:      -10.0742136229   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738276124   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9003860105
 Fermi energy:        -9.9976884515

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1738      0.00000
      3       0.2080      0.00000
      4       0.9312      0.00000
      5       0.9401      0.00000
      6       1.3457      0.00000
      7       1.3639      0.00000
      8       1.3866      0.00000
      9       1.8535      0.00000
     10       2.2492      0.00000
     11       2.2636      0.00000
     12       2.6882      0.00000
     13       2.7046      0.00000
     14       2.7379      0.00000
     15       2.8380      0.00000
     16       2.8596      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.334   0.008
 -0.006  -0.011  -0.001   0.008  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.037   0.211   0.240
 -0.406   0.059   0.005  -0.031  -0.035
 -0.037   0.005   0.000  -0.003  -0.003
  0.211  -0.031  -0.003   0.016   0.018
  0.240  -0.035  -0.003   0.018   0.021


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


    CHARGE:  cpu time      0.1325: real time      0.1325
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0920: real time      0.0921
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0958: real time      0.0958
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.30629    -2.49676     5.03815    -1.53280    -1.34860     8.78093
  Hartree     9.38740     8.08484     9.08568    -0.19980    -0.17577     1.14439
  E(xc)      -5.72153    -5.84395    -5.75027    -0.01926    -0.01691     0.11008
  Local     -22.59448   -15.10094   -20.86015     1.16452     1.02453    -6.67074
  n-local    -5.51887    -5.08597    -5.41865     0.06809     0.05990    -0.39000
  augment     0.23066     0.25864     0.23712     0.00440     0.00388    -0.02523
  Kinetic    16.21618    20.13302    17.12364     0.61600     0.54186    -3.52829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.68460    -0.04138    -0.53473     0.10115     0.08890    -0.57886
  in kB      -1.09686    -0.06630    -0.85674     0.16206     0.14243    -0.92744
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.094      -0.066      -0.853       0.162       0.143      -0.931

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.145E+02 -.223E+01 0.128E+02   -.167E+02 0.257E+01 -.147E+02   0.330E+01 -.507E+00 0.290E+01   0.464E-04 -.832E-05 -.841E-04
   -.145E+02 0.223E+01 -.128E+02   0.167E+02 -.257E+01 0.147E+02   -.330E+01 0.507E+00 -.290E+01   -.465E-04 0.836E-05 0.840E-04
 -----------------------------------------------------------------------------------------------
   0.333E-07 -.555E-07 0.361E-07   0.000E+00 0.000E+00 0.000E+00   0.198E-08 -.103E-07 0.622E-08   -.336E-07 0.357E-07 -.297E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70166      5.04582      4.73752         1.100465     -0.169034      0.967334
      5.29834      4.95418      5.26248        -1.100465      0.169034     -0.967334
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353735 eV

  energy  without entropy=       -6.73353735  energy(sigma->0) =       -6.73353735
 d Force =-0.3074854E-05[-0.223E-04, 0.162E-04]  d Energy =-0.6664404E-06-0.241E-05
 d Force =-0.5609207E-06[ 0.293E-03,-0.294E-03]  d Ewald  =-0.5609325E-06 0.117E-10
 


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


    POTLOK:  cpu time      0.1372: real time      0.1372


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733537  see above
  kinetic energy EKIN   =         0.002049
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.78 K)
  nose potential ES     =        -0.010371
  nose kinetic   EPS    =         0.009749
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732110 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      0.0904: real time      0.0904
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1437: real time      1.1454


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3414: real time      0.3415

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1479885E-06  (-0.2048714E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.47323E-03    rms(broyden)= 0.46944E-03
  rms(prec ) = 0.55864E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769179
  -Hartree energ DENC   =       -26.55791821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634197
  PAW double counting   =        20.27776186      -20.32274806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835205
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353627 eV

  energy without entropy =       -6.73353627  energy(sigma->0) =       -6.73353627


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0475: 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      0.1250: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9582736E-06  (-0.5081675E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769179
  -Hartree energ DENC   =       -26.55781048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632573
  PAW double counting   =        20.27751900      -20.32250454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844516
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353723 eV

  energy without entropy =       -6.73353723  energy(sigma->0) =       -6.73353723


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3940     alpha+bet : -0.0552

 val. band max:      -10.0742225791   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1748380840   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8993844951
 Fermi energy:        -9.9977038482

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1748      0.00000
      3       0.2080      0.00000
      4       0.9308      0.00000
      5       0.9397      0.00000
      6       1.3440      0.00000
      7       1.3628      0.00000
      8       1.3859      0.00000
      9       1.8528      0.00000
     10       2.2476      0.00000
     11       2.2623      0.00000
     12       2.6879      0.00000
     13       2.7042      0.00000
     14       2.7370      0.00000
     15       2.8363      0.00000
     16       2.8585      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.334   0.008
 -0.006  -0.011  -0.001   0.008  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.037   0.210   0.242
 -0.406   0.059   0.005  -0.031  -0.035
 -0.037   0.005   0.000  -0.003  -0.003
  0.210  -0.031  -0.003   0.016   0.018
  0.242  -0.035  -0.003   0.018   0.021


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


    CHARGE:  cpu time      0.1386: real time      0.1386
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0855: real time      0.0855
    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       7.40054    -2.49454     4.94168    -1.54718    -1.34647     8.76713
  Hartree     9.39992     8.08514     9.07287    -0.20168    -0.17549     1.14259
  E(xc)      -5.72036    -5.84392    -5.75145    -0.01943    -0.01688     0.10991
  Local     -22.66651   -15.10264   -20.78643     1.17544     1.02292    -6.66025
  n-local    -5.52303    -5.08607    -5.41440     0.06873     0.05981    -0.38939
  augment     0.23039     0.25863     0.23740     0.00445     0.00387    -0.02519
  Kinetic    16.17856    20.13213    17.16215     0.62177     0.54100    -3.52275
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.69075    -0.04152    -0.52843     0.10209     0.08875    -0.57795
  in kB      -1.10670    -0.06653    -0.84664     0.16357     0.14220    -0.92598
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.104      -0.066      -0.843       0.163       0.143      -0.929

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E+02 -.224E+01 0.127E+02   -.168E+02 0.258E+01 -.146E+02   0.331E+01 -.509E+00 0.288E+01   0.365E-04 -.735E-05 -.821E-04
   -.146E+02 0.224E+01 -.127E+02   0.168E+02 -.258E+01 0.146E+02   -.331E+01 0.509E+00 -.288E+01   -.365E-04 0.737E-05 0.821E-04
 -----------------------------------------------------------------------------------------------
   0.416E-07 -.304E-07 0.394E-07   0.000E+00 0.000E+00 0.000E+00   0.287E-08 -.481E-08 0.589E-08   -.359E-07 0.241E-07 -.323E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70027      5.04603      4.73915         1.105594     -0.169829      0.961321
      5.29973      4.95397      5.26085        -1.105594      0.169829     -0.961321
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353723 eV

  energy  without entropy=       -6.73353723  energy(sigma->0) =       -6.73353723
 d Force =-0.2826544E-05[-0.200E-04, 0.143E-04]  d Energy =-0.1194768E-06-0.271E-05
 d Force =-0.5821776E-06[ 0.261E-03,-0.263E-03]  d Ewald  =-0.5821903E-06 0.127E-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  =        -6.733537  see above
  kinetic energy EKIN   =         0.001844
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.40 K)
  nose potential ES     =        -0.007688
  nose kinetic   EPS    =         0.007267
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732114 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      0.0836: 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      1.1315: real time      1.1333


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1054: real time      0.1054
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3441: real time      0.3442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1639655E-06  (-0.1857997E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.45115E-03    rms(broyden)= 0.44757E-03
  rms(prec ) = 0.53276E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769240
  -Hartree energ DENC   =       -26.55792048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634236
  PAW double counting   =        20.27754098      -20.32252719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835093
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353643 eV

  energy without entropy =       -6.73353643  energy(sigma->0) =       -6.73353643


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1245: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9478360E-06  (-0.4741706E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769240
  -Hartree energ DENC   =       -26.55780901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632563
  PAW double counting   =        20.27727647      -20.32226208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844722
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353738 eV

  energy without entropy =       -6.73353738  energy(sigma->0) =       -6.73353738


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3945     alpha+bet : -0.0552

 val. band max:      -10.0742236105   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1753624249   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8988611856
 Fermi energy:        -9.9977078386

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1754      0.00000
      3       0.2079      0.00000
      4       0.9305      0.00000
      5       0.9393      0.00000
      6       1.3434      0.00000
      7       1.3621      0.00000
      8       1.3855      0.00000
      9       1.8525      0.00000
     10       2.2466      0.00000
     11       2.2617      0.00000
     12       2.6878      0.00000
     13       2.7039      0.00000
     14       2.7365      0.00000
     15       2.8354      0.00000
     16       2.8580      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.334   0.008
 -0.006  -0.011  -0.001   0.008  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.037   0.209   0.243
 -0.406   0.059   0.005  -0.030  -0.035
 -0.037   0.005   0.000  -0.003  -0.003
  0.209  -0.030  -0.003   0.016   0.018
  0.243  -0.035  -0.003   0.018   0.021


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


    CHARGE:  cpu time      0.1333: real time      0.1334
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0117: real time      0.0117
    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       7.49016    -2.49243     4.84996    -1.56085    -1.34430     8.75303
  Hartree     9.41181     8.08542     9.06069    -0.20346    -0.17521     1.14075
  E(xc)      -5.71926    -5.84390    -5.75259    -0.01960    -0.01685     0.10973
  Local     -22.73499   -15.10425   -20.71633     1.18582     1.02127    -6.64954
  n-local    -5.52699    -5.08617    -5.41035     0.06933     0.05971    -0.38877
  augment     0.23014     0.25862     0.23767     0.00449     0.00386    -0.02515
  Kinetic    16.14279    20.13128    17.19875     0.62725     0.54013    -3.51708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.69659    -0.04168    -0.52245     0.10299     0.08861    -0.57702
  in kB      -1.11606    -0.06678    -0.83705     0.16501     0.14197    -0.92449
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.114      -0.067      -0.834       0.165       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
 -----------------------------------------------------------------------------------------------
   0.147E+02 -.225E+01 0.126E+02   -.169E+02 0.260E+01 -.146E+02   0.333E+01 -.511E+00 0.287E+01   0.345E-04 -.693E-05 -.773E-04
   -.147E+02 0.225E+01 -.126E+02   0.169E+02 -.260E+01 0.146E+02   -.333E+01 0.511E+00 -.287E+01   -.345E-04 0.694E-05 0.773E-04
 -----------------------------------------------------------------------------------------------
   0.292E-07 -.149E-07 0.289E-07   0.000E+00 0.000E+00 0.000E+00   0.294E-08 -.248E-08 0.458E-08   -.237E-07 0.677E-08 -.234E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69895      5.04623      4.74072         1.110455     -0.170578      0.955558
      5.30105      4.95377      5.25928        -1.110455      0.170578     -0.955558
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353738 eV

  energy  without entropy=       -6.73353738  energy(sigma->0) =       -6.73353738
 d Force =-0.2623994E-05[-0.182E-04, 0.130E-04]  d Energy = 0.1535279E-06-0.278E-05
 d Force =-0.6011619E-06[ 0.237E-03,-0.238E-03]  d Ewald  =-0.6011707E-06 0.887E-11
 


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


    POTLOK:  cpu time      0.1380: real time      0.1380


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733537  see above
  kinetic energy EKIN   =         0.001685
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.55 K)
  nose potential ES     =        -0.005400
  nose kinetic   EPS    =         0.005134
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732118 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      0.0908: real time      0.0909
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      1.1347: real time      1.1363


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0671
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1029
    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) :-0.3012824E-06  (-0.1711395E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.43288E-03    rms(broyden)= 0.42940E-03
  rms(prec ) = 0.51161E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769303
  -Hartree energ DENC   =       -26.55791318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634122
  PAW double counting   =        20.27730107      -20.32228723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835807
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353673 eV

  energy without entropy =       -6.73353673  energy(sigma->0) =       -6.73353673


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




--------------------------------------- Iteration     54(   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
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8730072E-06  (-0.4141451E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769303
  -Hartree energ DENC   =       -26.55784951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633137
  PAW double counting   =        20.27710108      -20.32208695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841305
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353761 eV

  energy without entropy =       -6.73353761  energy(sigma->0) =       -6.73353761


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3947     alpha+bet : -0.0552

 val. band max:      -10.0742065240   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1755557547   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8986507693
 Fermi energy:        -9.9976914808

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1756      0.00000
      3       0.2079      0.00000
      4       0.9304      0.00000
      5       0.9391      0.00000
      6       1.3432      0.00000
      7       1.3617      0.00000
      8       1.3854      0.00000
      9       1.8526      0.00000
     10       2.2461      0.00000
     11       2.2615      0.00000
     12       2.6878      0.00000
     13       2.7038      0.00000
     14       2.7361      0.00000
     15       2.8350      0.00000
     16       2.8579      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.334   0.008
 -0.006  -0.011  -0.001   0.008  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.037   0.208   0.244
 -0.406   0.059   0.005  -0.030  -0.035
 -0.037   0.005   0.001  -0.003  -0.003
  0.208  -0.030  -0.003   0.015   0.018
  0.244  -0.035  -0.003   0.018   0.021


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


    CHARGE:  cpu time      0.1372: real time      0.1372
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0117: real time      0.0117
    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       7.57602    -2.49040     4.76207    -1.57394    -1.34208     8.73863
  Hartree     9.42321     8.08568     9.04902    -0.20516    -0.17492     1.13887
  E(xc)      -5.71820    -5.84388    -5.75368    -0.01977    -0.01682     0.10955
  Local     -22.80060   -15.10579   -20.64916     1.19576     1.01958    -6.63860
  n-local    -5.53078    -5.08625    -5.40647     0.06992     0.05961    -0.38813
  augment     0.22990     0.25861     0.23793     0.00453     0.00385    -0.02510
  Kinetic    16.10850    20.13046    17.23383     0.63251     0.53924    -3.51129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.70221    -0.04183    -0.51671     0.10385     0.08846    -0.57606
  in kB      -1.12507    -0.06702    -0.82787     0.16639     0.14173    -0.92296
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.123      -0.067      -0.825       0.166       0.142      -0.925

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.147E+02 -.226E+01 0.126E+02   -.170E+02 0.261E+01 -.145E+02   0.334E+01 -.513E+00 0.285E+01   0.398E-04 -.795E-05 -.664E-04
   -.147E+02 0.226E+01 -.126E+02   0.170E+02 -.261E+01 0.145E+02   -.334E+01 0.513E+00 -.285E+01   -.398E-04 0.796E-05 0.663E-04
 -----------------------------------------------------------------------------------------------
   0.390E-07 -.107E-07 0.341E-07   0.000E+00 0.000E+00 0.000E+00   0.595E-08 -.191E-08 0.559E-08   -.304E-07 0.758E-08 -.268E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69768      5.04643      4.74222         1.115089     -0.171294      0.950017
      5.30232      4.95357      5.25778        -1.115089      0.171294     -0.950017
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353761 eV

  energy  without entropy=       -6.73353761  energy(sigma->0) =       -6.73353761
 d Force =-0.2453864E-05[-0.168E-04, 0.119E-04]  d Energy = 0.2264537E-06-0.268E-05
 d Force =-0.6195373E-06[ 0.218E-03,-0.219E-03]  d Ewald  =-0.6293993E-06 0.986E-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  =        -6.733538  see above
  kinetic energy EKIN   =         0.001564
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.15 K)
  nose potential ES     =        -0.003510
  nose kinetic   EPS    =         0.003362
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732121 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1280: real time      1.1296


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0680
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0961: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3413: real time      0.3416

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3212523E-06  (-0.1600320E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.41902E-03    rms(broyden)= 0.41561E-03
  rms(prec ) = 0.49479E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769366
  -Hartree energ DENC   =       -26.55790336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633955
  PAW double counting   =        20.27703666      -20.32202273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836726
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353706 eV

  energy without entropy =       -6.73353706  energy(sigma->0) =       -6.73353706


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1255: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7985028E-06  (-0.3695103E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769366
  -Hartree energ DENC   =       -26.55785114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633146
  PAW double counting   =        20.27685325      -20.32183907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841245
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353785 eV

  energy without entropy =       -6.73353785  energy(sigma->0) =       -6.73353785


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3947     alpha+bet : -0.0552

 val. band max:      -10.0742062229   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1755225817   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8986836412
 Fermi energy:        -9.9976905230

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1755      0.00000
      3       0.2079      0.00000
      4       0.9304      0.00000
      5       0.9390      0.00000
      6       1.3434      0.00000
      7       1.3616      0.00000
      8       1.3854      0.00000
      9       1.8529      0.00000
     10       2.2458      0.00000
     11       2.2616      0.00000
     12       2.6880      0.00000
     13       2.7037      0.00000
     14       2.7359      0.00000
     15       2.8350      0.00000
     16       2.8580      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.334   0.008
 -0.006  -0.011  -0.001   0.008  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.038   0.206   0.245
 -0.406   0.059   0.005  -0.030  -0.036
 -0.038   0.005   0.001  -0.003  -0.003
  0.206  -0.030  -0.003   0.015   0.018
  0.245  -0.036  -0.003   0.018   0.021


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


    CHARGE:  cpu time      0.1350: real time      0.1351
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0115: real time      0.0115
    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       7.65892    -2.48845     4.67723    -1.58658    -1.33980     8.72389
  Hartree     9.43422     8.08594     9.03775    -0.20681    -0.17462     1.13695
  E(xc)      -5.71718    -5.84386    -5.75473    -0.01992    -0.01679     0.10936
  Local     -22.86396   -15.10729   -20.58432     1.20536     1.01785    -6.62740
  n-local    -5.53444    -5.08634    -5.40272     0.07048     0.05951    -0.38747
  augment     0.22966     0.25861     0.23817     0.00457     0.00384    -0.02506
  Kinetic    16.07541    20.12969    17.26771     0.63759     0.53832    -3.50537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.70762    -0.04195    -0.51116     0.10468     0.08831    -0.57509
  in kB      -1.13374    -0.06722    -0.81896     0.16772     0.14149    -0.92140
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.132      -0.067      -0.816       0.167       0.142      -0.924

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

  length of vectors
    10.000000000 10.000000000 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 0.125E+02   -.170E+02 0.262E+01 -.144E+02   0.336E+01 -.515E+00 0.283E+01   0.359E-04 -.743E-05 -.663E-04
   -.148E+02 0.227E+01 -.125E+02   0.170E+02 -.262E+01 0.144E+02   -.336E+01 0.515E+00 -.283E+01   -.360E-04 0.744E-05 0.662E-04
 -----------------------------------------------------------------------------------------------
   0.741E-07 -.157E-07 0.582E-07   0.000E+00 0.000E+00 0.000E+00   0.107E-07 -.255E-08 0.805E-08   -.546E-07 0.116E-07 -.463E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69647      5.04661      4.74369         1.119555     -0.171982      0.944635
      5.30353      4.95339      5.25631        -1.119555      0.171982     -0.944635
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353785 eV

  energy  without entropy=       -6.73353785  energy(sigma->0) =       -6.73353785
 d Force =-0.2304797E-05[-0.157E-04, 0.111E-04]  d Energy = 0.2467479E-06-0.255E-05
 d Force =-0.6386072E-06[ 0.204E-03,-0.205E-03]  d Ewald  =-0.6386158E-06 0.855E-11
 


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


    POTLOK:  cpu time      0.1364: real time      0.1365


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733538  see above
  kinetic energy EKIN   =         0.001474
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.10 K)
  nose potential ES     =        -0.002019
  nose kinetic   EPS    =         0.001959
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732125 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      0.0905: real time      0.0905
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0104: real time      0.0104
     LOOP+:  cpu time      1.1324: real time      1.1341


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0686
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3414: real time      0.3415

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2361201E-06  (-0.1519604E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.40810E-03    rms(broyden)= 0.40483E-03
  rms(prec ) = 0.48204E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769432
  -Hartree energ DENC   =       -26.55791154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634048
  PAW double counting   =        20.27681338      -20.32179950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836086
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353729 eV

  energy without entropy =       -6.73353729  energy(sigma->0) =       -6.73353729


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0264: real time      0.0265
       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) :-0.7564579E-06  (-0.3587366E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769432
  -Hartree energ DENC   =       -26.55786640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633360
  PAW double counting   =        20.27664225      -20.32162812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840014
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353805 eV

  energy without entropy =       -6.73353805  energy(sigma->0) =       -6.73353805


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3946     alpha+bet : -0.0552

 val. band max:      -10.0742000689   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1753701574   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8988299115
 Fermi energy:        -9.9976832122

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1754      0.00000
      3       0.2079      0.00000
      4       0.9305      0.00000
      5       0.9389      0.00000
      6       1.3438      0.00000
      7       1.3617      0.00000
      8       1.3855      0.00000
      9       1.8534      0.00000
     10       2.2458      0.00000
     11       2.2618      0.00000
     12       2.6882      0.00000
     13       2.7037      0.00000
     14       2.7357      0.00000
     15       2.8353      0.00000
     16       2.8582      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.010  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.334   0.008
 -0.006  -0.011  -0.001   0.008  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.038   0.205   0.246
 -0.406   0.059   0.005  -0.030  -0.036
 -0.038   0.005   0.001  -0.003  -0.003
  0.205  -0.030  -0.003   0.015   0.018
  0.246  -0.036  -0.003   0.018   0.022


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


    CHARGE:  cpu time      0.1397: real time      0.1397
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0851: real time      0.0851
    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       7.73957    -2.48656     4.59468    -1.59887    -1.33746     8.70877
  Hartree     9.44493     8.08620     9.02679    -0.20841    -0.17432     1.13498
  E(xc)      -5.71618    -5.84383    -5.75576    -0.02008    -0.01677     0.10917
  Local     -22.92561   -15.10873   -20.52122     1.21470     1.01607    -6.61591
  n-local    -5.53800    -5.08643    -5.39908     0.07102     0.05941    -0.38680
  augment     0.22944     0.25860     0.23842     0.00460     0.00384    -0.02502
  Kinetic    16.04321    20.12893    17.30067     0.64252     0.53738    -3.49929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71289    -0.04208    -0.50576     0.10549     0.08815    -0.57410
  in kB      -1.14218    -0.06742    -0.81032     0.16902     0.14124    -0.91980
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.140      -0.067      -0.808       0.169       0.142      -0.922

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.149E+02 -.228E+01 0.124E+02   -.171E+02 0.263E+01 -.143E+02   0.337E+01 -.517E+00 0.282E+01   0.364E-04 -.735E-05 -.629E-04
   -.149E+02 0.228E+01 -.124E+02   0.171E+02 -.263E+01 0.143E+02   -.337E+01 0.517E+00 -.282E+01   -.364E-04 0.735E-05 0.628E-04
 -----------------------------------------------------------------------------------------------
   0.650E-07 -.397E-08 0.502E-07   0.000E+00 0.000E+00 0.000E+00   0.998E-08 -.498E-09 0.803E-08   -.493E-07 -.919E-11 -.401E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69530      5.04679      4.74512         1.123888     -0.172648      0.939351
      5.30470      4.95321      5.25488        -1.123888      0.172648     -0.939351
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353805 eV

  energy  without entropy=       -6.73353805  energy(sigma->0) =       -6.73353805
 d Force =-0.2226120E-05[-0.150E-04, 0.106E-04]  d Energy = 0.1940752E-06-0.242E-05
 d Force =-0.6594510E-06[ 0.194E-03,-0.195E-03]  d Ewald  =-0.6594600E-06 0.892E-11
 


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


    POTLOK:  cpu time      0.1367: real time      0.1368


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733538  see above
  kinetic energy EKIN   =         0.001410
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.37 K)
  nose potential ES     =        -0.000929
  nose kinetic   EPS    =         0.000929
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732127 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      0.0919: real time      0.0919
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0107: real time      0.0108
     LOOP+:  cpu time      1.1405: real time      1.1421


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    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      0.1072: real time      0.1072
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3441: real time      0.3443

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1522924E-06  (-0.1465960E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.40085E-03    rms(broyden)= 0.39765E-03
  rms(prec ) = 0.47333E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769501
  -Hartree energ DENC   =       -26.55791133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634021
  PAW double counting   =        20.27657404      -20.32156014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836165
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353744 eV

  energy without entropy =       -6.73353744  energy(sigma->0) =       -6.73353744


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    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      0.1237: real time      0.1238

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7209428E-06  (-0.3488044E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769501
  -Hartree energ DENC   =       -26.55787970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633542
  PAW double counting   =        20.27642620      -20.32141213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838940
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353816 eV

  energy without entropy =       -6.73353816  energy(sigma->0) =       -6.73353816


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3944     alpha+bet : -0.0552

 val. band max:      -10.0741946982   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1751720395   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8990226587
 Fermi energy:        -9.9976764388

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1752      0.00000
      3       0.2080      0.00000
      4       0.9305      0.00000
      5       0.9388      0.00000
      6       1.3441      0.00000
      7       1.3619      0.00000
      8       1.3856      0.00000
      9       1.8539      0.00000
     10       2.2458      0.00000
     11       2.2621      0.00000
     12       2.6884      0.00000
     13       2.7038      0.00000
     14       2.7357      0.00000
     15       2.8356      0.00000
     16       2.8585      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.009  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.009  -0.001  -0.334   0.008
 -0.006  -0.011  -0.001   0.008  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.038   0.204   0.246
 -0.406   0.059   0.006  -0.030  -0.036
 -0.038   0.006   0.001  -0.003  -0.003
  0.204  -0.030  -0.003   0.015   0.018
  0.246  -0.036  -0.003   0.018   0.022


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


    CHARGE:  cpu time      0.1342: real time      0.1342
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0954: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.81866    -2.48470     4.51374    -1.61092    -1.33505     8.69318
  Hartree     9.45543     8.08644     9.01604    -0.20998    -0.17400     1.13295
  E(xc)      -5.71520    -5.84381    -5.75676    -0.02023    -0.01673     0.10898
  Local     -22.98605   -15.11015   -20.45936     1.22385     1.01424    -6.60407
  n-local    -5.54149    -5.08651    -5.39551     0.07156     0.05930    -0.38611
  augment     0.22921     0.25860     0.23865     0.00464     0.00383    -0.02497
  Kinetic    16.01163    20.12819    17.33299     0.64736     0.53641    -3.49302
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71806    -0.04221    -0.50047     0.10629     0.08800    -0.57307
  in kB      -1.15046    -0.06762    -0.80184     0.17029     0.14099    -0.91816
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.149      -0.068      -0.799       0.170       0.141      -0.920

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.149E+02 -.229E+01 0.124E+02   -.172E+02 0.264E+01 -.142E+02   0.338E+01 -.519E+00 0.280E+01   0.376E-04 -.740E-05 -.603E-04
   -.149E+02 0.229E+01 -.124E+02   0.172E+02 -.264E+01 0.142E+02   -.338E+01 0.519E+00 -.280E+01   -.377E-04 0.741E-05 0.602E-04
 -----------------------------------------------------------------------------------------------
   0.520E-07 -.216E-07 0.393E-07   0.000E+00 0.000E+00 0.000E+00   0.699E-08 -.445E-08 0.490E-08   -.405E-07 0.139E-07 -.331E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69415      5.04697      4.74653         1.128120     -0.173298      0.934143
      5.30585      4.95303      5.25347        -1.128120      0.173298     -0.934143
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353816 eV

  energy  without entropy=       -6.73353816  energy(sigma->0) =       -6.73353816
 d Force =-0.2195863E-05[-0.145E-04, 0.101E-04]  d Energy = 0.1167773E-06-0.231E-05
 d Force =-0.6830714E-06[ 0.187E-03,-0.188E-03]  d Ewald  =-0.6830826E-06 0.112E-10
 


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


    POTLOK:  cpu time      0.1363: real time      0.1363


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733538  see above
  kinetic energy EKIN   =         0.001371
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.91 K)
  nose potential ES     =        -0.000241
  nose kinetic   EPS    =         0.000278
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732130 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      0.0828: 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      1.1231: real time      1.1247


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0674
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1030
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3409: real time      0.3410

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6086329E-07  (-0.1436284E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.39641E-03    rms(broyden)= 0.39324E-03
  rms(prec ) = 0.46786E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769572
  -Hartree energ DENC   =       -26.55790962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633975
  PAW double counting   =        20.27633922      -20.32132531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836369
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353750 eV

  energy without entropy =       -6.73353750  energy(sigma->0) =       -6.73353750


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    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      0.1235: real time      0.1236

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6932430E-06  (-0.3426115E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769572
  -Hartree energ DENC   =       -26.55788575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633620
  PAW double counting   =        20.27620462      -20.32119057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838483
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353820 eV

  energy without entropy =       -6.73353820  energy(sigma->0) =       -6.73353820


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3942     alpha+bet : -0.0552

 val. band max:      -10.0741924168   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1749688311   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8992235857
 Fermi energy:        -9.9976727628

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1750      0.00000
      3       0.2080      0.00000
      4       0.9306      0.00000
      5       0.9387      0.00000
      6       1.3445      0.00000
      7       1.3622      0.00000
      8       1.3858      0.00000
      9       1.8545      0.00000
     10       2.2459      0.00000
     11       2.2623      0.00000
     12       2.6887      0.00000
     13       2.7039      0.00000
     14       2.7356      0.00000
     15       2.8360      0.00000
     16       2.8587      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.009  -0.011
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.009  -0.001  -0.334   0.008
 -0.006  -0.011  -0.001   0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.038   0.203   0.247
 -0.406   0.059   0.006  -0.030  -0.036
 -0.038   0.006   0.001  -0.003  -0.003
  0.203  -0.030  -0.003   0.015   0.018
  0.247  -0.036  -0.003   0.018   0.022


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


    CHARGE:  cpu time      0.1390: real time      0.1390
    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      0.0838
    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       7.89679    -2.48287     4.43377    -1.62282    -1.33254     8.67703
  Hartree     9.46580     8.08668     9.00542    -0.21153    -0.17367     1.13084
  E(xc)      -5.71423    -5.84379    -5.75776    -0.02038    -0.01670     0.10877
  Local     -23.04577   -15.11155   -20.39824     1.23289     1.01233    -6.59180
  n-local    -5.54494    -5.08659    -5.39197     0.07209     0.05919    -0.38539
  augment     0.22899     0.25859     0.23889     0.00467     0.00383    -0.02493
  Kinetic    15.98042    20.12745    17.36493     0.65214     0.53540    -3.48653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.72318    -0.04233    -0.49523     0.10707     0.08783    -0.57200
  in kB      -1.15866    -0.06782    -0.79345     0.17154     0.14072    -0.91645
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.157      -0.068      -0.791       0.171       0.141      -0.919

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.150E+02 -.230E+01 0.123E+02   -.172E+02 0.265E+01 -.141E+02   0.339E+01 -.521E+00 0.279E+01   0.380E-04 -.739E-05 -.592E-04
   -.150E+02 0.230E+01 -.123E+02   0.172E+02 -.265E+01 0.141E+02   -.339E+01 0.521E+00 -.279E+01   -.380E-04 0.735E-05 0.592E-04
 -----------------------------------------------------------------------------------------------
   0.372E-07 0.514E-07 0.246E-07   0.000E+00 0.000E+00 0.000E+00   0.484E-08 0.116E-07 0.356E-08   -.301E-07 -.368E-07 -.186E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69302      5.04714      4.74793         1.132288     -0.173937      0.928967
      5.30698      4.95286      5.25207        -1.132288      0.173937     -0.928967
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353820 eV

  energy  without entropy=       -6.73353820  energy(sigma->0) =       -6.73353820
 d Force =-0.2185478E-05[-0.143E-04, 0.989E-05]  d Energy = 0.3316354E-07-0.222E-05
 d Force =-0.7104081E-06[ 0.183E-03,-0.184E-03]  d Ewald  =-0.7104183E-06 0.102E-10
 


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


    POTLOK:  cpu time      0.1410: 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  =        -6.733538  see above
  kinetic energy EKIN   =         0.001354
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.71 K)
  nose potential ES     =         0.000044
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732132 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      0.0895: real time      0.0895
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.1407: real time      1.1422


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0698
    SETDIJ:  cpu time      0.0470: real time      0.0471
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1054: real time      0.1054
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3319987E-07  (-0.1429247E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.39529E-03    rms(broyden)= 0.39213E-03
  rms(prec ) = 0.46627E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769646
  -Hartree energ DENC   =       -26.55790894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633949
  PAW double counting   =        20.27611106      -20.32109714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836483
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353747 eV

  energy without entropy =       -6.73353747  energy(sigma->0) =       -6.73353747


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1240: real time      0.1240

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6700331E-06  (-0.3408424E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769646
  -Hartree energ DENC   =       -26.55788825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633647
  PAW double counting   =        20.27598219      -20.32096814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838329
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353814 eV

  energy without entropy =       -6.73353814  energy(sigma->0) =       -6.73353814


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3940     alpha+bet : -0.0552

 val. band max:      -10.0741916447   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1747874939   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8994041508
 Fermi energy:        -9.9976707911

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1748      0.00000
      3       0.2080      0.00000
      4       0.9307      0.00000
      5       0.9387      0.00000
      6       1.3447      0.00000
      7       1.3625      0.00000
      8       1.3859      0.00000
      9       1.8550      0.00000
     10       2.2459      0.00000
     11       2.2626      0.00000
     12       2.6889      0.00000
     13       2.7039      0.00000
     14       2.7355      0.00000
     15       2.8363      0.00000
     16       2.8589      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.009  -0.012
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.009  -0.001  -0.335   0.008
 -0.006  -0.012  -0.001   0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.038   0.202   0.248
 -0.406   0.059   0.006  -0.029  -0.036
 -0.038   0.006   0.001  -0.003  -0.003
  0.202  -0.029  -0.003   0.015   0.018
  0.248  -0.036  -0.003   0.018   0.022


------------------------ 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      0.0132
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0116: real time      0.0117
    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       7.97459    -2.48104     4.35415    -1.63466    -1.32993     8.66022
  Hartree     9.47614     8.08693     8.99484    -0.21307    -0.17333     1.12865
  E(xc)      -5.71326    -5.84377    -5.75875    -0.02052    -0.01667     0.10856
  Local     -23.10523   -15.11295   -20.33738     1.24189     1.01035    -6.57902
  n-local    -5.54837    -5.08667    -5.38846     0.07261     0.05907    -0.38464
  augment     0.22878     0.25859     0.23912     0.00470     0.00382    -0.02488
  Kinetic    15.94935    20.12672    17.39673     0.65690     0.53436    -3.47977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.72827    -0.04245    -0.49001     0.10785     0.08766    -0.57089
  in kB      -1.16682    -0.06801    -0.78509     0.17279     0.14045    -0.91467
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.165      -0.068      -0.782       0.173       0.141      -0.917

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.150E+02 -.231E+01 0.122E+02   -.173E+02 0.266E+01 -.141E+02   0.341E+01 -.523E+00 0.277E+01   0.381E-04 -.733E-05 -.592E-04
   -.150E+02 0.231E+01 -.122E+02   0.173E+02 -.266E+01 0.141E+02   -.341E+01 0.523E+00 -.277E+01   -.382E-04 0.737E-05 0.591E-04
 -----------------------------------------------------------------------------------------------
   0.308E-07 -.584E-07 0.261E-07   0.000E+00 0.000E+00 0.000E+00   0.328E-08 -.138E-07 0.299E-08   -.245E-07 0.355E-07 -.223E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69190      5.04731      4.74933         1.136425     -0.174570      0.923782
      5.30810      4.95269      5.25067        -1.136425      0.174570     -0.923782
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353814 eV

  energy  without entropy=       -6.73353814  energy(sigma->0) =       -6.73353814
 d Force =-0.2202012E-05[-0.142E-04, 0.983E-05]  d Energy =-0.5640979E-07-0.215E-05
 d Force =-0.7424086E-06[ 0.182E-03,-0.184E-03]  d Ewald  =-0.7424153E-06 0.669E-11
 


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


    POTLOK:  cpu time      0.1347: real time      0.1347


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733538  see above
  kinetic energy EKIN   =         0.001358
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.76 K)
  nose potential ES     =        -0.000074
  nose kinetic   EPS    =         0.000120
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732134 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0827: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1261: real time      1.1278


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0673
    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      0.1022: real time      0.1022
    MIXING:  cpu time      0.0949: real time      0.0949
    --------------------------------------------
      LOOP:  cpu time      0.3381: real time      0.3381

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1617528E-05  (-0.9109397E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.28549E-04    rms(broyden)= 0.28308E-04
  rms(prec ) = 0.62111E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769724
  -Hartree energ DENC   =       -26.55790610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633820
  PAW double counting   =        20.27566310      -20.32064917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836879
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353909 eV

  energy without entropy =       -6.73353909  energy(sigma->0) =       -6.73353909


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0473: 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      0.1241: real time      0.1244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5655731E-06  (-0.5805632E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769724
  -Hartree energ DENC   =       -26.55789987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633700
  PAW double counting   =        20.27565537      -20.32064141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837441
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353965 eV

  energy without entropy =       -6.73353965  energy(sigma->0) =       -6.73353965


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3935     alpha+bet : -0.0552

 val. band max:      -10.0741872039   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1743090411   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8998781628
 Fermi energy:        -9.9976632965

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1743      0.00000
      3       0.2079      0.00000
      4       0.9308      0.00000
      5       0.9386      0.00000
      6       1.3460      0.00000
      7       1.3626      0.00000
      8       1.3863      0.00000
      9       1.8558      0.00000
     10       2.2463      0.00000
     11       2.2634      0.00000
     12       2.6891      0.00000
     13       2.7039      0.00000
     14       2.7354      0.00000
     15       2.8374      0.00000
     16       2.8594      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.009  -0.012
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.009  -0.001  -0.335   0.008
 -0.006  -0.012  -0.001   0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.038   0.201   0.249
 -0.406   0.059   0.006  -0.029  -0.036
 -0.038   0.006   0.001  -0.003  -0.003
  0.201  -0.029  -0.003   0.014   0.018
  0.249  -0.036  -0.003   0.018   0.022


------------------------ 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      0.0830: real time      0.0830
    FORHAR:  cpu time      0.0118: real time      0.0118
    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       8.05266    -2.47921     4.27425    -1.64654    -1.32720     8.64260
  Hartree     9.48638     8.08716     8.98435    -0.21460    -0.17298     1.12638
  E(xc)      -5.71247    -5.84375    -5.75956    -0.02065    -0.01664     0.10838
  Local     -23.16469   -15.11434   -20.27652     1.25088     1.00828    -6.56568
  n-local    -5.55179    -5.08675    -5.38496     0.07314     0.05895    -0.38387
  augment     0.22856     0.25858     0.23934     0.00474     0.00382    -0.02483
  Kinetic    15.91860    20.12599    17.42817     0.66161     0.53327    -3.47279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.73302    -0.04257    -0.48517     0.10857     0.08750    -0.56981
  in kB      -1.17443    -0.06820    -0.77733     0.17395     0.14018    -0.91294
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.173      -0.068      -0.775       0.174       0.141      -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
 -----------------------------------------------------------------------------------------------
   0.151E+02 -.232E+01 0.122E+02   -.174E+02 0.267E+01 -.140E+02   0.342E+01 -.525E+00 0.276E+01   -.382E-05 -.515E-06 0.401E-05
   -.151E+02 0.232E+01 -.122E+02   0.174E+02 -.267E+01 0.140E+02   -.342E+01 0.525E+00 -.276E+01   0.383E-05 0.471E-06 -.400E-05
 -----------------------------------------------------------------------------------------------
   -.153E-07 0.416E-07 -.144E-07   0.000E+00 0.000E+00 0.000E+00   0.713E-09 0.138E-07 -.378E-09   0.929E-08 -.447E-07 0.109E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69077      5.04748      4.75075         1.140204     -0.175147      0.918993
      5.30923      4.95252      5.24925        -1.140204      0.175147     -0.918993
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353965 eV

  energy  without entropy=       -6.73353965  energy(sigma->0) =       -6.73353965
 d Force =-0.1206233E-05[-0.123E-04, 0.991E-05]  d Energy = 0.1513068E-05-0.272E-05
 d Force =-0.7800836E-06[ 0.184E-03,-0.186E-03]  d Ewald  =-0.7800932E-06 0.961E-11
 


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


    POTLOK:  cpu time      0.1352: real time      0.1352


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733540  see above
  kinetic energy EKIN   =         0.001384
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.07 K)
  nose potential ES     =        -0.000595
  nose kinetic   EPS    =         0.000613
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732137 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1167: real time      1.1191


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0302: real time      0.0302
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1024
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3430: real time      0.3431

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4674954E-06  (-0.1475682E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.42289E-03    rms(broyden)= 0.42028E-03
  rms(prec ) = 0.48239E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769806
  -Hartree energ DENC   =       -26.55789043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633523
  PAW double counting   =        20.27564599      -20.32063200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838284
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353956 eV

  energy without entropy =       -6.73353956  energy(sigma->0) =       -6.73353956


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1235: real time      0.1236

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4700660E-06  (-0.3886970E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769806
  -Hartree energ DENC   =       -26.55787065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633242
  PAW double counting   =        20.27550357      -20.32048948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840038
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354003 eV

  energy without entropy =       -6.73354003  energy(sigma->0) =       -6.73354003


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3921     alpha+bet : -0.0552

 val. band max:      -10.0742001898   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1728468636   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9013533261
 Fermi energy:        -9.9976613071

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1728      0.00000
      3       0.2076      0.00000
      4       0.9313      0.00000
      5       0.9391      0.00000
      6       1.3498      0.00000
      7       1.3624      0.00000
      8       1.3877      0.00000
      9       1.8569      0.00000
     10       2.2489      0.00000
     11       2.2657      0.00000
     12       2.6892      0.00000
     13       2.7038      0.00000
     14       2.7366      0.00000
     15       2.8385      0.00000
     16       2.8619      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.009  -0.012
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.009  -0.001  -0.335   0.008
 -0.006  -0.012  -0.001   0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.038   0.199   0.250
 -0.406   0.059   0.006  -0.029  -0.036
 -0.038   0.006   0.001  -0.003  -0.003
  0.199  -0.029  -0.003   0.014   0.018
  0.250  -0.036  -0.003   0.018   0.022


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


    CHARGE:  cpu time      0.1320: real time      0.1321
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0822: real time      0.0823
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0958: real time      0.0958
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.13165    -2.47736     4.19341    -1.65855    -1.32431     8.62401
  Hartree     9.49698     8.08741     8.97351    -0.21618    -0.17260     1.12393
  E(xc)      -5.71128    -5.84372    -5.76077    -0.02083    -0.01660     0.10810
  Local     -23.22526   -15.11576   -20.21454     1.26004     1.00608    -6.55152
  n-local    -5.55531    -5.08683    -5.38136     0.07367     0.05882    -0.38304
  augment     0.22833     0.25858     0.23958     0.00477     0.00381    -0.02478
  Kinetic    15.88667    20.12527    17.46087     0.66650     0.53210    -3.46523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.73848    -0.04267    -0.47956     0.10941     0.08730    -0.56852
  in kB      -1.18318    -0.06836    -0.76833     0.17530     0.13987    -0.91087
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.181      -0.068      -0.766       0.175       0.140      -0.913

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.151E+02 -.232E+01 0.121E+02   -.174E+02 0.268E+01 -.139E+02   0.343E+01 -.527E+00 0.274E+01   0.337E-04 -.612E-05 -.590E-04
   -.151E+02 0.232E+01 -.121E+02   0.174E+02 -.268E+01 0.139E+02   -.343E+01 0.527E+00 -.274E+01   -.337E-04 0.614E-05 0.590E-04
 -----------------------------------------------------------------------------------------------
   0.116E-07 -.233E-07 0.104E-07   0.000E+00 0.000E+00 0.000E+00   0.604E-09 -.689E-08 0.105E-08   -.950E-08 0.273E-07 -.913E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68964      5.04766      4.75219         1.144763     -0.175841      0.913197
      5.31036      4.95234      5.24781        -1.144763      0.175841     -0.913197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354003 eV

  energy  without entropy=       -6.73354003  energy(sigma->0) =       -6.73354003
 d Force =-0.1330281E-05[-0.150E-04, 0.123E-04]  d Energy = 0.3719883E-06-0.170E-05
 d Force =-0.8252033E-06[ 0.189E-03,-0.191E-03]  d Ewald  =-0.8252153E-06 0.120E-10
 


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


    POTLOK:  cpu time      0.1348: real time      0.1348


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733540  see above
  kinetic energy EKIN   =         0.001433
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.63 K)
  nose potential ES     =        -0.001518
  nose kinetic   EPS    =         0.001486
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732138 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      0.0826: real time      0.0827
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1176: real time      1.1192


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0672
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0261: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3389: real time      0.3391

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8565327E-06  (-0.1548651E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394119 magnetization 

 Broyden mixing:
  rms(total) = 0.40860E-03    rms(broyden)= 0.40535E-03
  rms(prec ) = 0.47820E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769894
  -Hartree energ DENC   =       -26.55790764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633804
  PAW double counting   =        20.27544381      -20.32042992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836836
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353870 eV

  energy without entropy =       -6.73353870  energy(sigma->0) =       -6.73353870


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5104011E-06  (-0.3937659E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394119 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769894
  -Hartree energ DENC   =       -26.55794735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634391
  PAW double counting   =        20.27542453      -20.32041075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14833492
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353921 eV

  energy without entropy =       -6.73353921  energy(sigma->0) =       -6.73353921


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3913     alpha+bet : -0.0552

 val. band max:      -10.0741674579   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721645787   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9020028792
 Fermi energy:        -9.9976277165

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1722      0.00000
      3       0.2079      0.00000
      4       0.9316      0.00000
      5       0.9391      0.00000
      6       1.3498      0.00000
      7       1.3649      0.00000
      8       1.3879      0.00000
      9       1.8582      0.00000
     10       2.2495      0.00000
     11       2.2663      0.00000
     12       2.6900      0.00000
     13       2.7045      0.00000
     14       2.7366      0.00000
     15       2.8407      0.00000
     16       2.8621      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.009  -0.012
  0.001   0.002  -0.341  -0.001  -0.001
 -0.005  -0.009  -0.001  -0.335   0.008
 -0.006  -0.012  -0.001   0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.039   0.198   0.251
 -0.406   0.059   0.006  -0.029  -0.037
 -0.039   0.006   0.001  -0.003  -0.003
  0.198  -0.029  -0.003   0.014   0.018
  0.251  -0.037  -0.003   0.018   0.023


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


    CHARGE:  cpu time      0.1338: real time      0.1339
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0129: real time      0.0133
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0954: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.21213    -2.47548     4.11105    -1.67079    -1.32124     8.60428
  Hartree     9.50768     8.08766     8.96253    -0.21778    -0.17220     1.12136
  E(xc)      -5.71030    -5.84371    -5.76180    -0.02098    -0.01656     0.10785
  Local     -23.28679   -15.11719   -20.15155     1.26933     1.00375    -6.53652
  n-local    -5.55886    -5.08691    -5.37772     0.07422     0.05869    -0.38216
  augment     0.22810     0.25857     0.23981     0.00480     0.00380    -0.02472
  Kinetic    15.85443    20.12447    17.49382     0.67142     0.53086    -3.45728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.74385    -0.04284    -0.47411     0.11022     0.08709    -0.56720
  in kB      -1.19179    -0.06864    -0.75961     0.17659     0.13954    -0.90875
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.190      -0.069      -0.757       0.176       0.140      -0.911

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

  length of vectors
    10.000000000 10.000000000 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 0.120E+02   -.175E+02 0.268E+01 -.138E+02   0.344E+01 -.529E+00 0.272E+01   0.570E-04 -.992E-05 -.560E-04
   -.152E+02 0.233E+01 -.120E+02   0.175E+02 -.268E+01 0.138E+02   -.344E+01 0.529E+00 -.272E+01   -.570E-04 0.992E-05 0.560E-04
 -----------------------------------------------------------------------------------------------
   -.377E-08 -.301E-08 -.216E-08   0.000E+00 0.000E+00 0.000E+00   -.183E-09 -.511E-09 0.551E-10   0.199E-08 -.371E-09 0.151E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68850      5.04783      4.75367         1.148981     -0.176484      0.907743
      5.31150      4.95217      5.24633        -1.148981      0.176484     -0.907743
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353921 eV

  energy  without entropy=       -6.73353921  energy(sigma->0) =       -6.73353921
 d Force =-0.2520630E-05[-0.155E-04, 0.105E-04]  d Energy =-0.8161977E-06-0.170E-05
 d Force =-0.8778303E-06[ 0.197E-03,-0.199E-03]  d Ewald  =-0.8778435E-06 0.132E-10
 


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


    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  =        -6.733539  see above
  kinetic energy EKIN   =         0.001506
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.48 K)
  nose potential ES     =        -0.002843
  nose kinetic   EPS    =         0.002736
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732140 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      0.0826: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1169: real time      1.1190


--------------------------------------- Ionic step       63  -------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1012: real time      0.1012
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3380: real time      0.3381

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1228122E-05  (-0.1639585E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.42152E-03    rms(broyden)= 0.41816E-03
  rms(prec ) = 0.49487E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769987
  -Hartree energ DENC   =       -26.55788359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633460
  PAW double counting   =        20.27513846      -20.32012439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838885
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353747 eV

  energy without entropy =       -6.73353747  energy(sigma->0) =       -6.73353747


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0494: real time      0.0495
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1227: real time      0.1228

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5965922E-06  (-0.4069758E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769987
  -Hartree energ DENC   =       -26.55784432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632913
  PAW double counting   =        20.27498441      -20.31997019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842340
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353807 eV

  energy without entropy =       -6.73353807  energy(sigma->0) =       -6.73353807


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3915     alpha+bet : -0.0552

 val. band max:      -10.0742117017   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1724722084   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9017394934
 Fermi energy:        -9.9976760001

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1725      0.00000
      3       0.2082      0.00000
      4       0.9316      0.00000
      5       0.9388      0.00000
      6       1.3480      0.00000
      7       1.3659      0.00000
      8       1.3875      0.00000
      9       1.8589      0.00000
     10       2.2484      0.00000
     11       2.2656      0.00000
     12       2.6906      0.00000
     13       2.7050      0.00000
     14       2.7361      0.00000
     15       2.8405      0.00000
     16       2.8614      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.009  -0.012
  0.001   0.002  -0.341  -0.001  -0.002
 -0.005  -0.009  -0.001  -0.335   0.008
 -0.006  -0.012  -0.002   0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.039   0.197   0.252
 -0.406   0.059   0.006  -0.029  -0.037
 -0.039   0.006   0.001  -0.003  -0.003
  0.197  -0.029  -0.003   0.014   0.018
  0.252  -0.037  -0.003   0.018   0.023


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


    CHARGE:  cpu time      0.1330: real time      0.1331
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0825: real time      0.0825
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0952: real time      0.0952
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.29476    -2.47355     4.02649    -1.68334    -1.31796     8.58318
  Hartree     9.51868     8.08793     8.95131    -0.21942    -0.17177     1.11860
  E(xc)      -5.70925    -5.84367    -5.76284    -0.02114    -0.01652     0.10758
  Local     -23.34998   -15.11868   -20.08692     1.27887     1.00125    -6.52049
  n-local    -5.56252    -5.08700    -5.37400     0.07478     0.05854    -0.38122
  augment     0.22786     0.25857     0.24005     0.00484     0.00380    -0.02466
  Kinetic    15.82144    20.12374    17.52766     0.67647     0.52954    -3.44878
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.74926    -0.04292    -0.46851     0.11106     0.08688    -0.56579
  in kB      -1.20044    -0.06877    -0.75064     0.17793     0.13919    -0.90650
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.199      -0.069      -0.748       0.178       0.140      -0.909

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.152E+02 -.234E+01 0.119E+02   -.176E+02 0.269E+01 -.137E+02   0.346E+01 -.531E+00 0.271E+01   0.342E-04 -.612E-05 -.736E-04
   -.152E+02 0.234E+01 -.119E+02   0.176E+02 -.269E+01 0.137E+02   -.346E+01 0.531E+00 -.271E+01   -.342E-04 0.612E-05 0.736E-04
 -----------------------------------------------------------------------------------------------
   -.213E-08 -.644E-08 -.170E-08   0.000E+00 0.000E+00 0.000E+00   -.266E-09 -.151E-08 -.251E-09   0.171E-08 0.368E-08 0.123E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68732      5.04801      4.75520         1.153338     -0.177144      0.902104
      5.31268      4.95199      5.24480        -1.153338      0.177144     -0.902104
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353807 eV

  energy  without entropy=       -6.73353807  energy(sigma->0) =       -6.73353807
 d Force =-0.2639284E-05[-0.165E-04, 0.112E-04]  d Energy =-0.1141931E-05-0.150E-05
 d Force =-0.9401578E-06[ 0.209E-03,-0.211E-03]  d Ewald  =-0.9303297E-06-0.983E-08
 


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


    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  =        -6.733538  see above
  kinetic energy EKIN   =         0.001608
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.66 K)
  nose potential ES     =        -0.004569
  nose kinetic   EPS    =         0.004358
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732140 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      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1149: real time      1.1165


--------------------------------------- Ionic step       64  -------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0686
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0950: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time      0.3395: real time      0.3396

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1098552E-05  (-0.1763403E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.43972E-03    rms(broyden)= 0.43627E-03
  rms(prec ) = 0.51675E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770089
  -Hartree energ DENC   =       -26.55791711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634018
  PAW double counting   =        20.27501747      -20.32000361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836062
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353637 eV

  energy without entropy =       -6.73353637  energy(sigma->0) =       -6.73353637


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1236: real time      0.1238

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6875356E-06  (-0.4326889E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770089
  -Hartree energ DENC   =       -26.55784373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632937
  PAW double counting   =        20.27480867      -20.31979440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842429
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353706 eV

  energy without entropy =       -6.73353706  energy(sigma->0) =       -6.73353706


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3923     alpha+bet : -0.0552

 val. band max:      -10.0742121454   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732063214   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9010058239
 Fermi energy:        -9.9976818305

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1732      0.00000
      3       0.2083      0.00000
      4       0.9313      0.00000
      5       0.9384      0.00000
      6       1.3463      0.00000
      7       1.3656      0.00000
      8       1.3869      0.00000
      9       1.8588      0.00000
     10       2.2469      0.00000
     11       2.2645      0.00000
     12       2.6906      0.00000
     13       2.7049      0.00000
     14       2.7354      0.00000
     15       2.8393      0.00000
     16       2.8605      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.005  -0.006
 -4.033  -6.864   0.002  -0.009  -0.012
  0.001   0.002  -0.341  -0.001  -0.002
 -0.005  -0.009  -0.001  -0.335   0.008
 -0.006  -0.012  -0.002   0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.039   0.196   0.253
 -0.406   0.059   0.006  -0.029  -0.037
 -0.039   0.006   0.001  -0.003  -0.004
  0.196  -0.029  -0.003   0.014   0.018
  0.253  -0.037  -0.004   0.018   0.023


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


    CHARGE:  cpu time      0.1326: real time      0.1327
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0829: real time      0.0829
    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       8.38023    -2.47156     3.93902    -1.69633    -1.31442     8.56045
  Hartree     9.53005     8.08819     8.93968    -0.22111    -0.17131     1.11564
  E(xc)      -5.70817    -5.84364    -5.76394    -0.02130    -0.01647     0.10729
  Local     -23.41532   -15.12020   -20.02006     1.28874     0.99856    -6.50322
  n-local    -5.56629    -5.08709    -5.37013     0.07535     0.05838    -0.38021
  augment     0.22762     0.25856     0.24029     0.00487     0.00379    -0.02460
  Kinetic    15.78726    20.12295    17.56261     0.68169     0.52811    -3.43964
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.75489    -0.04305    -0.46277     0.11191     0.08664    -0.56428
  in kB      -1.20947    -0.06897    -0.74144     0.17931     0.13882    -0.90408
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.208      -0.069      -0.738       0.179       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
 -----------------------------------------------------------------------------------------------
   0.153E+02 -.235E+01 0.119E+02   -.176E+02 0.271E+01 -.137E+02   0.347E+01 -.533E+00 0.269E+01   0.353E-04 -.666E-05 -.752E-04
   -.153E+02 0.235E+01 -.119E+02   0.176E+02 -.271E+01 0.137E+02   -.347E+01 0.533E+00 -.269E+01   -.353E-04 0.666E-05 0.752E-04
 -----------------------------------------------------------------------------------------------
   -.383E-09 -.291E-08 -.286E-09   0.000E+00 0.000E+00 0.000E+00   -.133E-09 -.545E-09 -.897E-10   0.406E-09 0.148E-08 0.142E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68611      5.04819      4.75679         1.157809     -0.177822      0.896213
      5.31389      4.95181      5.24321        -1.157809      0.177822     -0.896213
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353706 eV

  energy  without entropy=       -6.73353706  energy(sigma->0) =       -6.73353706
 d Force =-0.2855404E-05[-0.177E-04, 0.120E-04]  d Energy =-0.1007608E-05-0.185E-05
 d Force =-0.1014027E-05[ 0.225E-03,-0.227E-03]  d Ewald  =-0.1014043E-05 0.158E-10
 


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


    POTLOK:  cpu time      0.1347: real time      0.1349


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733537  see above
  kinetic energy EKIN   =         0.001743
  kin. lattice  EKIN_LAT=         0.000000  (temperature   20.23 K)
  nose potential ES     =        -0.006693
  nose kinetic   EPS    =         0.006346
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732141 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1153: real time      1.1170


--------------------------------------- Ionic step       65  -------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0677
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.0953: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3384: real time      0.3385

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1060023E-05  (-0.1925876E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.46114E-03    rms(broyden)= 0.45755E-03
  rms(prec ) = 0.54198E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770199
  -Hartree energ DENC   =       -26.55791474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634026
  PAW double counting   =        20.27477659      -20.31976270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836314
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353531 eV

  energy without entropy =       -6.73353531  energy(sigma->0) =       -6.73353531


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7813494E-06  (-0.4719823E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770199
  -Hartree energ DENC   =       -26.55781264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632504
  PAW double counting   =        20.27453392      -20.31951944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845140
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353609 eV

  energy without entropy =       -6.73353609  energy(sigma->0) =       -6.73353609


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3929     alpha+bet : -0.0552

 val. band max:      -10.0742257000   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738738400   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9003518600
 Fermi energy:        -9.9976998819

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1739      0.00000
      3       0.2084      0.00000
      4       0.9311      0.00000
      5       0.9381      0.00000
      6       1.3450      0.00000
      7       1.3651      0.00000
      8       1.3864      0.00000
      9       1.8586      0.00000
     10       2.2457      0.00000
     11       2.2637      0.00000
     12       2.6905      0.00000
     13       2.7046      0.00000
     14       2.7348      0.00000
     15       2.8382      0.00000
     16       2.8597      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.009  -0.012
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.009  -0.001  -0.335   0.008
 -0.006  -0.012  -0.002   0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.039   0.194   0.254
 -0.406   0.059   0.006  -0.028  -0.037
 -0.039   0.006   0.001  -0.003  -0.004
  0.194  -0.028  -0.003   0.014   0.018
  0.254  -0.037  -0.004   0.018   0.023


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


    CHARGE:  cpu time      0.1338: real time      0.1338
    FORLOC:  cpu time      0.0115: real time      0.0115
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0825: real time      0.0825
    FORHAR:  cpu time      0.0117: real time      0.0117
    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       8.46931    -2.46948     3.84787    -1.70985    -1.31057     8.53578
  Hartree     9.54189     8.08847     8.92757    -0.22287    -0.17081     1.11242
  E(xc)      -5.70705    -5.84361    -5.76508    -0.02147    -0.01642     0.10698
  Local     -23.48343   -15.12179   -19.95037     1.29901     0.99564    -6.48447
  n-local    -5.57023    -5.08718    -5.36611     0.07595     0.05821    -0.37912
  augment     0.22736     0.25856     0.24054     0.00491     0.00378    -0.02452
  Kinetic    15.75165    20.12213    17.59906     0.68713     0.52657    -3.42972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76076    -0.04317    -0.45677     0.11281     0.08639    -0.56265
  in kB      -1.21886    -0.06916    -0.73183     0.18074     0.13841    -0.90147
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.217      -0.069      -0.728       0.180       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
 -----------------------------------------------------------------------------------------------
   0.154E+02 -.236E+01 0.118E+02   -.177E+02 0.272E+01 -.136E+02   0.348E+01 -.535E+00 0.267E+01   0.299E-04 -.610E-05 -.836E-04
   -.154E+02 0.236E+01 -.118E+02   0.177E+02 -.272E+01 0.136E+02   -.348E+01 0.535E+00 -.267E+01   -.299E-04 0.610E-05 0.836E-04
 -----------------------------------------------------------------------------------------------
   0.568E-09 -.681E-09 0.279E-09   0.000E+00 0.000E+00 0.000E+00   -.281E-10 -.623E-10 0.228E-10   -.488E-09 0.358E-09 -.276E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68486      5.04838      4.75845         1.162461     -0.178526      0.890035
      5.31514      4.95162      5.24155        -1.162461      0.178526     -0.890035
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353609 eV

  energy  without entropy=       -6.73353609  energy(sigma->0) =       -6.73353609
 d Force =-0.3133874E-05[-0.194E-04, 0.131E-04]  d Energy =-0.9662092E-06-0.217E-05
 d Force =-0.1101706E-05[ 0.245E-03,-0.248E-03]  d Ewald  =-0.1101722E-05 0.161E-10
 


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


    POTLOK:  cpu time      0.1349: real time      0.1349


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733536  see above
  kinetic energy EKIN   =         0.001918
  kin. lattice  EKIN_LAT=         0.000000  (temperature   22.26 K)
  nose potential ES     =        -0.009214
  nose kinetic   EPS    =         0.008689
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732142 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      0.0828: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1160: real time      1.1176


--------------------------------------- Ionic step       66  -------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0671
    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      0.1026: real time      0.1026
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3384: real time      0.3386

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1134200E-05  (-0.2135622E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.48761E-03    rms(broyden)= 0.48385E-03
  rms(prec ) = 0.57294E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770319
  -Hartree energ DENC   =       -26.55792166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634169
  PAW double counting   =        20.27456405      -20.31955022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835767
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353418 eV

  energy without entropy =       -6.73353418  energy(sigma->0) =       -6.73353418


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    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      0.1238: real time      0.1238

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8921474E-06  (-0.5265637E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770319
  -Hartree energ DENC   =       -26.55779563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632289
  PAW double counting   =        20.27427932      -20.31926475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846652
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353507 eV

  energy without entropy =       -6.73353507  energy(sigma->0) =       -6.73353507


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3935     alpha+bet : -0.0552

 val. band max:      -10.0742332621   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1744473984   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8997858637
 Fermi energy:        -9.9977112322

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1744      0.00000
      3       0.2084      0.00000
      4       0.9308      0.00000
      5       0.9377      0.00000
      6       1.3438      0.00000
      7       1.3647      0.00000
      8       1.3859      0.00000
      9       1.8584      0.00000
     10       2.2446      0.00000
     11       2.2629      0.00000
     12       2.6905      0.00000
     13       2.7044      0.00000
     14       2.7343      0.00000
     15       2.8373      0.00000
     16       2.8591      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.009  -0.012
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.009  -0.001  -0.335   0.008
 -0.006  -0.012  -0.002   0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.039   0.193   0.255
 -0.406   0.059   0.006  -0.028  -0.037
 -0.039   0.006   0.001  -0.003  -0.004
  0.193  -0.028  -0.003   0.013   0.018
  0.255  -0.037  -0.004   0.018   0.023


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


    CHARGE:  cpu time      0.1344: real time      0.1345
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0830: real time      0.0830
    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       8.56284    -2.46730     3.75216    -1.72404    -1.30637     8.50879
  Hartree     9.55433     8.08876     8.91484    -0.22472    -0.17026     1.10890
  E(xc)      -5.70587    -5.84358    -5.76628    -0.02165    -0.01637     0.10664
  Local     -23.55494   -15.12346   -19.87720     1.30980     0.99245    -6.46396
  n-local    -5.57436    -5.08728    -5.36188     0.07658     0.05802    -0.37792
  augment     0.22708     0.25855     0.24081     0.00495     0.00376    -0.02445
  Kinetic    15.71426    20.12126    17.63733     0.69283     0.52487    -3.41885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76691    -0.04331    -0.45048     0.11374     0.08611    -0.56086
  in kB      -1.22873    -0.06939    -0.72174     0.18224     0.13796    -0.89859
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.226      -0.069      -0.718       0.182       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
 -----------------------------------------------------------------------------------------------
   0.154E+02 -.237E+01 0.117E+02   -.178E+02 0.273E+01 -.135E+02   0.350E+01 -.537E+00 0.265E+01   0.288E-04 -.603E-05 -.902E-04
   -.154E+02 0.237E+01 -.117E+02   0.178E+02 -.273E+01 0.135E+02   -.350E+01 0.537E+00 -.265E+01   -.288E-04 0.603E-05 0.902E-04
 -----------------------------------------------------------------------------------------------
   0.904E-09 0.356E-09 0.516E-09   0.000E+00 0.000E+00 0.000E+00   0.438E-10 0.119E-09 0.954E-10   -.775E-09 -.391E-09 -.505E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68355      5.04858      4.76022         1.167330     -0.179260      0.883496
      5.31645      4.95142      5.23978        -1.167330      0.179260     -0.883496
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353507 eV

  energy  without entropy=       -6.73353507  energy(sigma->0) =       -6.73353507
 d Force =-0.3492343E-05[-0.216E-04, 0.146E-04]  d Energy =-0.1023402E-05-0.247E-05
 d Force =-0.1206010E-05[ 0.272E-03,-0.275E-03]  d Ewald  =-0.1206035E-05 0.249E-10
 


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


    POTLOK:  cpu time      0.1360: real time      0.1360


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733535  see above
  kinetic energy EKIN   =         0.002144
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.88 K)
  nose potential ES     =        -0.012128
  nose kinetic   EPS    =         0.011376
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732143 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0010: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1177: real time      1.1192


--------------------------------------- Ionic step       67  -------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0670
    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      0.1028: real time      0.1028
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3389: real time      0.3391

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1285529E-05  (-0.2404502E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.51884E-03    rms(broyden)= 0.51487E-03
  rms(prec ) = 0.60955E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770453
  -Hartree energ DENC   =       -26.55792341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634235
  PAW double counting   =        20.27432987      -20.31931604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835662
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353289 eV

  energy without entropy =       -6.73353289  energy(sigma->0) =       -6.73353289


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: 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
    CHARGE:  cpu time      0.1003: real time      0.1003
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3194: real time      0.3194

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1019688E-05  (-0.5912346E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.34910E-03    rms(broyden)= 0.34870E-03
  rms(prec ) = 0.41971E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8132
  2.8132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770453
  -Hartree energ DENC   =       -26.55778399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632158
  PAW double counting   =        20.27402319      -20.31900854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847710
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353391 eV

  energy without entropy =       -6.73353391  energy(sigma->0) =       -6.73353391


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




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    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) :-0.1386034E-05  (-0.4898649E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.35350E-04    rms(broyden)= 0.35077E-04
  rms(prec ) = 0.76299E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8647
  1.0090  2.7204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770453
  -Hartree energ DENC   =       -26.55792216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634129
  PAW double counting   =        20.27408562      -20.31907180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835921
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353530 eV

  energy without entropy =       -6.73353530  energy(sigma->0) =       -6.73353530


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




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1238: real time      0.1239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7192445E-06  (-0.8327525E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770453
  -Hartree energ DENC   =       -26.55791066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633916
  PAW double counting   =        20.27404245      -20.31902855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836938
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353602 eV

  energy without entropy =       -6.73353602  energy(sigma->0) =       -6.73353602


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3943     alpha+bet : -0.0552

 val. band max:      -10.0741846890   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1751944743   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8989902146
 Fermi energy:        -9.9976678732

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1752      0.00000
      3       0.2083      0.00000
      4       0.9304      0.00000
      5       0.9372      0.00000
      6       1.3432      0.00000
      7       1.3635      0.00000
      8       1.3854      0.00000
      9       1.8580      0.00000
     10       2.2432      0.00000
     11       2.2622      0.00000
     12       2.6901      0.00000
     13       2.7039      0.00000
     14       2.7334      0.00000
     15       2.8364      0.00000
     16       2.8582      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.009  -0.012
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.009  -0.001  -0.335   0.008
 -0.006  -0.012  -0.002   0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.039   0.192   0.256
 -0.406   0.059   0.006  -0.028  -0.037
 -0.039   0.006   0.001  -0.003  -0.004
  0.192  -0.028  -0.003   0.013   0.018
  0.256  -0.037  -0.004   0.018   0.024


------------------------ 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      0.0832: real time      0.0833
    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       8.66175    -2.46499     3.65095    -1.73905    -1.30173     8.47901
  Hartree     9.56731     8.08905     8.90153    -0.22666    -0.16966     1.10505
  E(xc)      -5.70488    -5.84358    -5.76733    -0.02181    -0.01632     0.10633
  Local     -23.63028   -15.12521   -19.80007     1.32116     0.98894    -6.44140
  n-local    -5.57869    -5.08737    -5.35744     0.07725     0.05782    -0.37661
  augment     0.22680     0.25855     0.24109     0.00499     0.00375    -0.02436
  Kinetic    15.67525    20.12031    17.67720     0.69878     0.52304    -3.40704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77300    -0.04350    -0.44433     0.11467     0.08582    -0.55901
  in kB      -1.23848    -0.06970    -0.71190     0.18372     0.13750    -0.89564
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.236      -0.070      -0.707       0.183       0.138      -0.899

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.155E+02 -.238E+01 0.116E+02   -.178E+02 0.274E+01 -.134E+02   0.351E+01 -.539E+00 0.263E+01   -.119E-05 -.107E-05 0.407E-05
   -.155E+02 0.238E+01 -.116E+02   0.178E+02 -.274E+01 0.134E+02   -.351E+01 0.539E+00 -.263E+01   0.119E-05 0.107E-05 -.407E-05
 -----------------------------------------------------------------------------------------------
   -.232E-09 -.386E-10 -.156E-09   0.000E+00 0.000E+00 0.000E+00   -.351E-10 -.253E-10 -.145E-10   0.183E-09 0.673E-10 0.110E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68216      5.04879      4.76209         1.172015     -0.179962      0.877123
      5.31784      4.95121      5.23791        -1.172015      0.179962     -0.877123
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353602 eV

  energy  without entropy=       -6.73353602  energy(sigma->0) =       -6.73353602
 d Force =-0.2196170E-05[-0.208E-04, 0.164E-04]  d Energy = 0.9472899E-06-0.314E-05
 d Force =-0.1330401E-05[ 0.306E-03,-0.309E-03]  d Ewald  =-0.1330426E-05 0.250E-10
 


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


    POTLOK:  cpu time      0.1352: 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  =        -6.733536  see above
  kinetic energy EKIN   =         0.002435
  kin. lattice  EKIN_LAT=         0.000000  (temperature   28.26 K)
  nose potential ES     =        -0.015432
  nose kinetic   EPS    =         0.014389
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732144 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      0.0841: real time      0.0841
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      1.7611: real time      1.7629


--------------------------------------- Ionic step       68  -------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1022: real time      0.1022
    MIXING:  cpu time      0.0963: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3415: real time      0.3416

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6258521E-06  (-0.2735652E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.56672E-03    rms(broyden)= 0.56311E-03
  rms(prec ) = 0.64591E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770601
  -Hartree energ DENC   =       -26.55788713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633528
  PAW double counting   =        20.27394383      -20.31892975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838933
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353467 eV

  energy without entropy =       -6.73353467  energy(sigma->0) =       -6.73353467


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0495: real time      0.0496
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1244: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9319202E-06  (-0.7180886E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770601
  -Hartree energ DENC   =       -26.55787417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633339
  PAW double counting   =        20.27383536      -20.31882116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840145
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353561 eV

  energy without entropy =       -6.73353561  energy(sigma->0) =       -6.73353561


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3931     alpha+bet : -0.0552

 val. band max:      -10.0742007245   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738331631   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9003675614
 Fermi energy:        -9.9976713658

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1738      0.00000
      3       0.2079      0.00000
      4       0.9309      0.00000
      5       0.9379      0.00000
      6       1.3473      0.00000
      7       1.3627      0.00000
      8       1.3866      0.00000
      9       1.8584      0.00000
     10       2.2456      0.00000
     11       2.2643      0.00000
     12       2.6900      0.00000
     13       2.7038      0.00000
     14       2.7345      0.00000
     15       2.8375      0.00000
     16       2.8603      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.009  -0.012
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.009  -0.001  -0.335   0.008
 -0.006  -0.012  -0.002   0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.040   0.190   0.257
 -0.406   0.059   0.006  -0.028  -0.037
 -0.040   0.006   0.001  -0.003  -0.004
  0.190  -0.028  -0.003   0.013   0.018
  0.257  -0.037  -0.004   0.018   0.024


------------------------ 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      0.0133: real time      0.0133
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0974: real time      0.0974
    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       8.76718    -2.46254     3.54306    -1.75504    -1.29657     8.44587
  Hartree     9.58146     8.08938     8.88707    -0.22876    -0.16898     1.10069
  E(xc)      -5.70330    -5.84353    -5.76894    -0.02205    -0.01625     0.10583
  Local     -23.71112   -15.12709   -19.71737     1.33335     0.98501    -6.41615
  n-local    -5.58339    -5.08749    -5.35264     0.07796     0.05759    -0.37512
  augment     0.22648     0.25854     0.24139     0.00504     0.00373    -0.02426
  Kinetic    15.63264    20.11935    17.72082     0.70529     0.52094    -3.39356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78029    -0.04363    -0.43686     0.11578     0.08546    -0.55671
  in kB      -1.25017    -0.06991    -0.69993     0.18551     0.13692    -0.89195
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.247      -0.070      -0.695       0.185       0.138      -0.896

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

  length of vectors
    10.000000000 10.000000000 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 0.115E+02   -.179E+02 0.275E+01 -.132E+02   0.353E+01 -.542E+00 0.261E+01   0.448E-04 -.805E-05 -.805E-04
   -.156E+02 0.239E+01 -.115E+02   0.179E+02 -.275E+01 0.132E+02   -.353E+01 0.542E+00 -.261E+01   -.448E-04 0.805E-05 0.805E-04
 -----------------------------------------------------------------------------------------------
   0.830E-09 0.719E-10 0.626E-09   0.000E+00 0.000E+00 0.000E+00   0.109E-09 0.318E-10 0.117E-09   -.910E-09 -.677E-10 -.601E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68070      5.04902      4.76411         1.177924     -0.180849      0.869017
      5.31930      4.95098      5.23589        -1.177924      0.180849     -0.869017
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353561 eV

  energy  without entropy=       -6.73353561  energy(sigma->0) =       -6.73353561
 d Force =-0.2698546E-05[-0.279E-04, 0.225E-04]  d Energy =-0.4131764E-06-0.229E-05
 d Force =-0.1480317E-05[ 0.351E-03,-0.354E-03]  d Ewald  =-0.1480350E-05 0.329E-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  =        -6.733536  see above
  kinetic energy EKIN   =         0.002806
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.57 K)
  nose potential ES     =        -0.019122
  nose kinetic   EPS    =         0.017708
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732143 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      0.0846: real time      0.0847
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1330: real time      1.1378


--------------------------------------- Ionic step       69  -------------------------------------------




--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0691
    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      0.1047: real time      0.1047
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3452: real time      0.3454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2359521E-05  (-0.3192861E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394119 magnetization 

 Broyden mixing:
  rms(total) = 0.59194E-03    rms(broyden)= 0.58733E-03
  rms(prec ) = 0.69129E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770766
  -Hartree energ DENC   =       -26.55791287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633978
  PAW double counting   =        20.27374219      -20.31872828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836723
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353231 eV

  energy without entropy =       -6.73353231  energy(sigma->0) =       -6.73353231


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3242: real time      0.3243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1104646E-05  (-0.7652723E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.39781E-03    rms(broyden)= 0.39735E-03
  rms(prec ) = 0.47364E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8457
  2.8457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770766
  -Hartree energ DENC   =       -26.55794249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634442
  PAW double counting   =        20.27363325      -20.31861948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834322
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353342 eV

  energy without entropy =       -6.73353342  energy(sigma->0) =       -6.73353342


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




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1243: real time      0.1244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9367050E-06  (-0.6471321E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770766
  -Hartree energ DENC   =       -26.55789897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633678
  PAW double counting   =        20.27342854      -20.31841449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838031
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353436 eV

  energy without entropy =       -6.73353436  energy(sigma->0) =       -6.73353436


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3930     alpha+bet : -0.0552

 val. band max:      -10.0741901531   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1739685787   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9002215744
 Fermi energy:        -9.9976649080

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1740      0.00000
      3       0.2086      0.00000
      4       0.9310      0.00000
      5       0.9372      0.00000
      6       1.3443      0.00000
      7       1.3657      0.00000
      8       1.3862      0.00000
      9       1.8602      0.00000
     10       2.2444      0.00000
     11       2.2636      0.00000
     12       2.6914      0.00000
     13       2.7046      0.00000
     14       2.7338      0.00000
     15       2.8382      0.00000
     16       2.8597      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.009  -0.012
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.009  -0.001  -0.335   0.008
 -0.006  -0.012  -0.002   0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.040   0.188   0.259
 -0.406   0.059   0.006  -0.027  -0.038
 -0.040   0.006   0.001  -0.003  -0.004
  0.188  -0.027  -0.003   0.013   0.017
  0.259  -0.038  -0.004   0.017   0.024


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


    CHARGE:  cpu time      0.1361: real time      0.1362
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0843: real time      0.0843
    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       8.88027    -2.45991     3.42734    -1.77219    -1.29079     8.40869
  Hartree     9.59634     8.08973     8.87183    -0.23098    -0.16824     1.09589
  E(xc)      -5.70216    -5.84351    -5.77011    -0.02222    -0.01619     0.10545
  Local     -23.79730   -15.12910   -19.62916     1.34633     0.98062    -6.38799
  n-local    -5.58834    -5.08760    -5.34758     0.07872     0.05733    -0.37348
  augment     0.22616     0.25854     0.24171     0.00509     0.00371    -0.02416
  Kinetic    15.58797    20.11829    17.76652     0.71210     0.51864    -3.37879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78732    -0.04382    -0.42970     0.11685     0.08509    -0.55439
  in kB      -1.26143    -0.07020    -0.68846     0.18722     0.13633    -0.88823
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.258      -0.070      -0.682       0.187       0.137      -0.893

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.156E+02 -.240E+01 0.114E+02   -.180E+02 0.276E+01 -.131E+02   0.355E+01 -.545E+00 0.258E+01   0.301E-07 -.123E-05 -.535E-05
   -.156E+02 0.240E+01 -.114E+02   0.180E+02 -.276E+01 0.131E+02   -.355E+01 0.545E+00 -.258E+01   -.303E-07 0.123E-05 0.535E-05
 -----------------------------------------------------------------------------------------------
   0.282E-09 -.137E-09 0.200E-09   0.000E+00 0.000E+00 0.000E+00   0.352E-10 -.391E-10 0.212E-10   -.236E-09 0.178E-09 -.194E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67913      5.04925      4.76630         1.183258     -0.181649      0.861577
      5.32087      4.95075      5.23370        -1.183258      0.181649     -0.861577
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353436 eV

  energy  without entropy=       -6.73353436  energy(sigma->0) =       -6.73353436
 d Force =-0.3100278E-05[-0.279E-04, 0.217E-04]  d Energy =-0.1250090E-05-0.185E-05
 d Force =-0.1659044E-05[ 0.407E-03,-0.410E-03]  d Ewald  =-0.1659089E-05 0.452E-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  =        -6.733534  see above
  kinetic energy EKIN   =         0.003283
  kin. lattice  EKIN_LAT=         0.000000  (temperature   38.09 K)
  nose potential ES     =        -0.023190
  nose kinetic   EPS    =         0.021301
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732141 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      0.0834: 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      1.4597: real time      1.4615


--------------------------------------- Ionic step       70  -------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1041
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3441: real time      0.3442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3592920E-05  (-0.3743146E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.66129E-03    rms(broyden)= 0.65686E-03
  rms(prec ) = 0.76921E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770954
  -Hartree energ DENC   =       -26.55790449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633906
  PAW double counting   =        20.27344282      -20.31842879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837439
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352983 eV

  energy without entropy =       -6.73352983  energy(sigma->0) =       -6.73352983


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    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      0.1028: real time      0.1028
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3247: real time      0.3248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1253040E-05  (-0.8868440E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.44294E-03    rms(broyden)= 0.44249E-03
  rms(prec ) = 0.52450E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8423
  2.8423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770954
  -Hartree energ DENC   =       -26.55783949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632874
  PAW double counting   =        20.27322207      -20.31820771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843066
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353108 eV

  energy without entropy =       -6.73353108  energy(sigma->0) =       -6.73353108


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




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1038
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1481979E-05  (-0.7642825E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.45583E-04    rms(broyden)= 0.45279E-04
  rms(prec ) = 0.86217E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8622
  1.0152  2.7093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770954
  -Hartree energ DENC   =       -26.55790530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633857
  PAW double counting   =        20.27323252      -20.31821857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837574
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353256 eV

  energy without entropy =       -6.73353256  energy(sigma->0) =       -6.73353256


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




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8027070E-06  (-0.1018208E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770954
  -Hartree energ DENC   =       -26.55790281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633779
  PAW double counting   =        20.27321328      -20.31819931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837828
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353336 eV

  energy without entropy =       -6.73353336  energy(sigma->0) =       -6.73353336


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3939     alpha+bet : -0.0552

 val. band max:      -10.0741891405   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1748531035   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8993360371
 Fermi energy:        -9.9976701024

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1749      0.00000
      3       0.2085      0.00000
      4       0.9305      0.00000
      5       0.9366      0.00000
      6       1.3429      0.00000
      7       1.3650      0.00000
      8       1.3855      0.00000
      9       1.8600      0.00000
     10       2.2427      0.00000
     11       2.2625      0.00000
     12       2.6912      0.00000
     13       2.7042      0.00000
     14       2.7329      0.00000
     15       2.8371      0.00000
     16       2.8586      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.009  -0.012
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.009  -0.001  -0.336   0.007
 -0.006  -0.012  -0.002   0.007  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.040   0.186   0.260
 -0.406   0.059   0.006  -0.027  -0.038
 -0.040   0.006   0.001  -0.003  -0.004
  0.186  -0.027  -0.003   0.012   0.017
  0.260  -0.038  -0.004   0.017   0.024


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


    CHARGE:  cpu time      0.1349: real time      0.1349
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0119: real time      0.0119
    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       9.00247    -2.45706     3.30230    -1.79072    -1.28424     8.36659
  Hartree     9.61258     8.09010     8.85521    -0.23339    -0.16738     1.09040
  E(xc)      -5.70063    -5.84348    -5.77168    -0.02245    -0.01610     0.10492
  Local     -23.89073   -15.13127   -19.53357     1.36041     0.97565    -6.35600
  n-local    -5.59373    -5.08773    -5.34205     0.07954     0.05704    -0.37161
  augment     0.22580     0.25854     0.24206     0.00515     0.00369    -0.02404
  Kinetic    15.53912    20.11715    17.81650     0.71955     0.51600    -3.36186
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79537    -0.04400    -0.42148     0.11808     0.08465    -0.55160
  in kB      -1.27433    -0.07050    -0.67529     0.18919     0.13563    -0.88376
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.271      -0.070      -0.668       0.189       0.136      -0.889

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.157E+02 -.241E+01 0.113E+02   -.181E+02 0.278E+01 -.130E+02   0.357E+01 -.547E+00 0.256E+01   -.167E-05 -.101E-05 -.885E-06
   -.157E+02 0.241E+01 -.113E+02   0.181E+02 -.278E+01 0.130E+02   -.357E+01 0.547E+00 -.256E+01   0.167E-05 0.101E-05 0.885E-06
 -----------------------------------------------------------------------------------------------
   0.603E-10 0.156E-10 0.162E-10   0.000E+00 0.000E+00 0.000E+00   0.531E-11 0.950E-12 0.682E-12   -.417E-10 -.251E-10 -.923E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67745      5.04951      4.76868         1.189459     -0.182577      0.852816
      5.32255      4.95049      5.23132        -1.189459      0.182577     -0.852816
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353336 eV

  energy  without entropy=       -6.73353336  energy(sigma->0) =       -6.73353336
 d Force =-0.1054699E-05[-0.326E-04, 0.305E-04]  d Energy =-0.9918984E-06-0.628E-07
 d Force =-0.1875677E-05[ 0.480E-03,-0.484E-03]  d Ewald  =-0.1875734E-05 0.561E-10
 


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


    POTLOK:  cpu time      0.1363: real time      0.1363


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733533  see above
  kinetic energy EKIN   =         0.003898
  kin. lattice  EKIN_LAT=         0.000000  (temperature   45.24 K)
  nose potential ES     =        -0.027630
  nose kinetic   EPS    =         0.025130
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732136 eV

  maximum distance moved by ions :      0.32E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0844: real time      0.0845
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7842: real time      1.7862


--------------------------------------- Ionic step       71  -------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3429: real time      0.3429

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2858211E-05  (-0.4471920E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.72492E-03    rms(broyden)= 0.72029E-03
  rms(prec ) = 0.82689E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771168
  -Hartree energ DENC   =       -26.55789756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633747
  PAW double counting   =        20.27315617      -20.31814213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838176
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352970 eV

  energy without entropy =       -6.73352970  energy(sigma->0) =       -6.73352970


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1044
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3282: real time      0.3284

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1572742E-05  (-0.1147640E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.48849E-03    rms(broyden)= 0.48799E-03
  rms(prec ) = 0.56556E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8528
  2.8528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771168
  -Hartree energ DENC   =       -26.55787735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633409
  PAW double counting   =        20.27306985      -20.31805556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840041
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353127 eV

  energy without entropy =       -6.73353127  energy(sigma->0) =       -6.73353127


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




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1063: real time      0.1063
    MIXING:  cpu time      0.0984: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3300: real time      0.3301

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1412709E-05  (-0.8598952E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.48818E-04    rms(broyden)= 0.48463E-04
  rms(prec ) = 0.81323E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8576
  1.0230  2.6922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771168
  -Hartree energ DENC   =       -26.55790111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633706
  PAW double counting   =        20.27290355      -20.31788958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353269 eV

  energy without entropy =       -6.73353269  energy(sigma->0) =       -6.73353269


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




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6603679E-06  (-0.9213359E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771168
  -Hartree energ DENC   =       -26.55789670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633609
  PAW double counting   =        20.27289863      -20.31788462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838485
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353335 eV

  energy without entropy =       -6.73353335  energy(sigma->0) =       -6.73353335


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3928     alpha+bet : -0.0552

 val. band max:      -10.0741924254   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1737795497   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9004128758
 Fermi energy:        -9.9976655277

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1738      0.00000
      3       0.2084      0.00000
      4       0.9309      0.00000
      5       0.9370      0.00000
      6       1.3454      0.00000
      7       1.3654      0.00000
      8       1.3863      0.00000
      9       1.8607      0.00000
     10       2.2443      0.00000
     11       2.2640      0.00000
     12       2.6914      0.00000
     13       2.7044      0.00000
     14       2.7334      0.00000
     15       2.8387      0.00000
     16       2.8599      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.009  -0.012
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.009  -0.001  -0.336   0.007
 -0.006  -0.012  -0.002   0.007  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.040   0.184   0.261
 -0.406   0.059   0.006  -0.027  -0.038
 -0.040   0.006   0.001  -0.003  -0.004
  0.184  -0.027  -0.003   0.012   0.017
  0.261  -0.038  -0.004   0.017   0.024


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


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    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       9.13538    -2.45397     3.16631    -1.81087    -1.27677     8.31850
  Hartree     9.63023     8.09051     8.83714    -0.23602    -0.16641     1.08413
  E(xc)      -5.69897    -5.84344    -5.77337    -0.02271    -0.01601     0.10432
  Local     -23.99231   -15.13363   -19.42962     1.37572     0.96997    -6.31947
  n-local    -5.59960    -5.08786    -5.33605     0.08044     0.05671    -0.36948
  augment     0.22542     0.25853     0.24245     0.00521     0.00366    -0.02391
  Kinetic    15.48604    20.11591    17.87081     0.72764     0.51300    -3.34254
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80408    -0.04420    -0.41259     0.11941     0.08416    -0.54844
  in kB      -1.28828    -0.07082    -0.66104     0.19132     0.13483    -0.87869
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.284      -0.071      -0.652       0.191       0.136      -0.885

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.158E+02 -.243E+01 0.112E+02   -.182E+02 0.279E+01 -.128E+02   0.359E+01 -.550E+00 0.253E+01   0.751E-06 -.120E-05 -.547E-05
   -.158E+02 0.243E+01 -.112E+02   0.182E+02 -.279E+01 0.128E+02   -.359E+01 0.550E+00 -.253E+01   -.751E-06 0.120E-05 0.547E-05
 -----------------------------------------------------------------------------------------------
   -.249E-09 0.362E-10 -.159E-09   0.000E+00 0.000E+00 0.000E+00   -.342E-10 -.363E-11 -.148E-10   0.192E-09 -.281E-10 0.122E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67563      5.04978      4.77130         1.196193     -0.183584      0.843146
      5.32437      4.95022      5.22870        -1.196193      0.183584     -0.843146
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353335 eV

  energy  without entropy=       -6.73353335  energy(sigma->0) =       -6.73353335
 d Force =-0.1107742E-05[-0.390E-04, 0.368E-04]  d Energy =-0.1509900E-07-0.109E-05
 d Force =-0.2137767E-05[ 0.574E-03,-0.578E-03]  d Ewald  =-0.2137846E-05 0.788E-10
 


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


    POTLOK:  cpu time      0.1366: real time      0.1367


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733533  see above
  kinetic energy EKIN   =         0.004695
  kin. lattice  EKIN_LAT=         0.000000  (temperature   54.48 K)
  nose potential ES     =        -0.032431
  nose kinetic   EPS    =         0.029141
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732129 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      0.0830: 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      1.7895: real time      1.7913


--------------------------------------- Ionic step       72  -------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1043
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4690739E-05  (-0.5421417E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.80152E-03    rms(broyden)= 0.79639E-03
  rms(prec ) = 0.91436E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771413
  -Hartree energ DENC   =       -26.55789676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633733
  PAW double counting   =        20.27288432      -20.31787028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838317
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352800 eV

  energy without entropy =       -6.73352800  energy(sigma->0) =       -6.73352800


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3272: real time      0.3273

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1791989E-05  (-0.1296059E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.53584E-03    rms(broyden)= 0.53530E-03
  rms(prec ) = 0.62048E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8333
  2.8333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771413
  -Hartree energ DENC   =       -26.55786245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633185
  PAW double counting   =        20.27274392      -20.31772959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841408
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352979 eV

  energy without entropy =       -6.73352979  energy(sigma->0) =       -6.73352979


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




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3262: real time      0.3263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1477106E-05  (-0.1042633E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.51272E-04    rms(broyden)= 0.50878E-04
  rms(prec ) = 0.86795E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8584
  1.0241  2.6927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771413
  -Hartree energ DENC   =       -26.55790553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633770
  PAW double counting   =        20.27264462      -20.31763068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837793
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353127 eV

  energy without entropy =       -6.73353127  energy(sigma->0) =       -6.73353127


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




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0503
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6854808E-06  (-0.1080149E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771413
  -Hartree energ DENC   =       -26.55789891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633638
  PAW double counting   =        20.27262739      -20.31761340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838398
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353195 eV

  energy without entropy =       -6.73353195  energy(sigma->0) =       -6.73353195


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3924     alpha+bet : -0.0552

 val. band max:      -10.0741919914   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1733928861   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9007991053
 Fermi energy:        -9.9976626023

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1734      0.00000
      3       0.2086      0.00000
      4       0.9311      0.00000
      5       0.9368      0.00000
      6       1.3453      0.00000
      7       1.3667      0.00000
      8       1.3865      0.00000
      9       1.8620      0.00000
     10       2.2445      0.00000
     11       2.2644      0.00000
     12       2.6921      0.00000
     13       2.7047      0.00000
     14       2.7333      0.00000
     15       2.8395      0.00000
     16       2.8604      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.008  -0.012
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.008  -0.001  -0.336   0.007
 -0.006  -0.012  -0.002   0.007  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.040   0.182   0.263
 -0.406   0.059   0.006  -0.026  -0.038
 -0.040   0.006   0.001  -0.003  -0.004
  0.182  -0.026  -0.003   0.012   0.017
  0.263  -0.038  -0.004   0.017   0.025


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


    CHARGE:  cpu time      0.1348: real time      0.1348
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0115: 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       9.28080    -2.45059     3.01750    -1.83291    -1.26816     8.26309
  Hartree     9.64956     8.09096     8.81737    -0.23889    -0.16529     1.07691
  E(xc)      -5.69716    -5.84340    -5.77523    -0.02298    -0.01590     0.10362
  Local     -24.10347   -15.13622   -19.31588     1.39246     0.96343    -6.27737
  n-local    -5.60603    -5.08801    -5.32948     0.08141     0.05633    -0.36702
  augment     0.22499     0.25853     0.24287     0.00527     0.00364    -0.02375
  Kinetic    15.42793    20.11456    17.93027     0.73650     0.50954    -3.32027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81364    -0.04442    -0.40283     0.12087     0.08359    -0.54478
  in kB      -1.30359    -0.07117    -0.64540     0.19365     0.13392    -0.87283
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.298      -0.071      -0.634       0.193       0.135      -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
 -----------------------------------------------------------------------------------------------
   0.159E+02 -.244E+01 0.110E+02   -.183E+02 0.281E+01 -.127E+02   0.361E+01 -.554E+00 0.250E+01   0.235E-05 -.140E-05 -.659E-05
   -.159E+02 0.244E+01 -.110E+02   0.183E+02 -.281E+01 0.127E+02   -.361E+01 0.554E+00 -.250E+01   -.235E-05 0.140E-05 0.659E-05
 -----------------------------------------------------------------------------------------------
   -.191E-09 0.232E-10 -.139E-09   0.000E+00 0.000E+00 0.000E+00   -.205E-10 0.156E-11 -.172E-10   0.145E-09 -.159E-10 0.113E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67364      5.05008      4.77420         1.203514     -0.184679      0.832448
      5.32636      4.94992      5.22580        -1.203514      0.184679     -0.832448
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353195 eV

  energy  without entropy=       -6.73353195  energy(sigma->0) =       -6.73353195
 d Force =-0.1288158E-05[-0.472E-04, 0.446E-04]  d Energy =-0.1396530E-05 0.108E-06
 d Force =-0.2455875E-05[ 0.696E-03,-0.701E-03]  d Ewald  =-0.2455984E-05 0.109E-09
 


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


    POTLOK:  cpu time      0.1374: real time      0.1374


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733532  see above
  kinetic energy EKIN   =         0.005730
  kin. lattice  EKIN_LAT=         0.000000  (temperature   66.50 K)
  nose potential ES     =        -0.037580
  nose kinetic   EPS    =         0.033262
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732119 eV

  maximum distance moved by ions :      0.39E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7867: real time      1.7887


--------------------------------------- Ionic step       73  -------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3431: real time      0.3433

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6059508E-05  (-0.6659432E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.88952E-03    rms(broyden)= 0.88383E-03
  rms(prec ) = 0.10150E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771698
  -Hartree energ DENC   =       -26.55789660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633776
  PAW double counting   =        20.27259273      -20.31757867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838384
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352521 eV

  energy without entropy =       -6.73352521  energy(sigma->0) =       -6.73352521


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1064: real time      0.1064
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3283: real time      0.3284

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2179443E-05  (-0.1580796E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.59387E-03    rms(broyden)= 0.59328E-03
  rms(prec ) = 0.68768E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8263
  2.8263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771698
  -Hartree energ DENC   =       -26.55785553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633073
  PAW double counting   =        20.27252186      -20.31750738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842047
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352739 eV

  energy without entropy =       -6.73352739  energy(sigma->0) =       -6.73352739


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




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1045: real time      0.1046
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3267: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1884069E-05  (-0.1273198E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.55615E-04    rms(broyden)= 0.55171E-04
  rms(prec ) = 0.95196E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8583
  1.0230  2.6936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771698
  -Hartree energ DENC   =       -26.55790238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633741
  PAW double counting   =        20.27237540      -20.31736145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838167
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352927 eV

  energy without entropy =       -6.73352927  energy(sigma->0) =       -6.73352927


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




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7757562E-06  (-0.1275094E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771698
  -Hartree energ DENC   =       -26.55789791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633638
  PAW double counting   =        20.27235494      -20.31734094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838592
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353005 eV

  energy without entropy =       -6.73353005  energy(sigma->0) =       -6.73353005


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3927     alpha+bet : -0.0552

 val. band max:      -10.0741929619   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1737734501   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9004195118
 Fermi energy:        -9.9976661485

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1738      0.00000
      3       0.2088      0.00000
      4       0.9309      0.00000
      5       0.9363      0.00000
      6       1.3441      0.00000
      7       1.3671      0.00000
      8       1.3861      0.00000
      9       1.8627      0.00000
     10       2.2434      0.00000
     11       2.2638      0.00000
     12       2.6925      0.00000
     13       2.7046      0.00000
     14       2.7327      0.00000
     15       2.8389      0.00000
     16       2.8599      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.008  -0.012
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.008  -0.001  -0.336   0.007
 -0.006  -0.012  -0.002   0.007  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.041   0.179   0.265
 -0.406   0.059   0.006  -0.026  -0.039
 -0.041   0.006   0.001  -0.003  -0.004
  0.179  -0.026  -0.003   0.012   0.017
  0.265  -0.039  -0.004   0.017   0.025


------------------------ 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      0.0840: real time      0.0841
    FORHAR:  cpu time      0.0115: real time      0.0115
    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       9.44081    -2.44687     2.85378    -1.85716    -1.25817     8.19868
  Hartree     9.67082     8.09146     8.79562    -0.24205    -0.16398     1.06851
  E(xc)      -5.69516    -5.84335    -5.77727    -0.02329    -0.01578     0.10281
  Local     -24.22579   -15.13906   -19.19072     1.41089     0.95584    -6.22843
  n-local    -5.61309    -5.08818    -5.32225     0.08249     0.05588    -0.36416
  augment     0.22452     0.25852     0.24333     0.00535     0.00361    -0.02356
  Kinetic    15.36400    20.11308    17.99569     0.74625     0.50553    -3.29438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.82415    -0.04466    -0.39209     0.12247     0.08292    -0.54052
  in kB      -1.32043    -0.07155    -0.62820     0.19622     0.13286    -0.86602
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.314      -0.071      -0.614       0.195       0.134      -0.875

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.160E+02 -.246E+01 0.109E+02   -.184E+02 0.283E+01 -.125E+02   0.363E+01 -.557E+00 0.246E+01   0.207E-05 -.143E-05 -.813E-05
   -.160E+02 0.246E+01 -.109E+02   0.184E+02 -.283E+01 0.125E+02   -.363E+01 0.557E+00 -.246E+01   -.207E-05 0.143E-05 0.813E-05
 -----------------------------------------------------------------------------------------------
   -.471E-10 0.251E-11 -.371E-10   0.000E+00 0.000E+00 0.000E+00   0.885E-11 0.452E-11 -.782E-11   0.341E-10 -.192E-12 0.326E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67148      5.05041      4.77744         1.211515     -0.185876      0.820524
      5.32852      4.94959      5.22256        -1.211515      0.185876     -0.820524
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353005 eV

  energy  without entropy=       -6.73353005  energy(sigma->0) =       -6.73353005
 d Force =-0.1428884E-05[-0.578E-04, 0.549E-04]  d Energy =-0.1905720E-05 0.477E-06
 d Force =-0.2843191E-05[ 0.855E-03,-0.860E-03]  d Ewald  =-0.2843345E-05 0.154E-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  =        -6.733530  see above
  kinetic energy EKIN   =         0.007085
  kin. lattice  EKIN_LAT=         0.000000  (temperature   82.22 K)
  nose potential ES     =        -0.043059
  nose kinetic   EPS    =         0.037399
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732105 eV

  maximum distance moved by ions :      0.44E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7879: real time      1.7900


--------------------------------------- Ionic step       74  -------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    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      0.1041: real time      0.1042
    MIXING:  cpu time      0.0977: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3453

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7493724E-05  (-0.8282663E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.99185E-03    rms(broyden)= 0.98551E-03
  rms(prec ) = 0.11320E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772029
  -Hartree energ DENC   =       -26.55790067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633909
  PAW double counting   =        20.27230653      -20.31729247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838097
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352178 eV

  energy without entropy =       -6.73352178  energy(sigma->0) =       -6.73352178


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3263: real time      0.3265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2849650E-05  (-0.1982221E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.66259E-03    rms(broyden)= 0.66192E-03
  rms(prec ) = 0.76717E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8242
  2.8242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772029
  -Hartree energ DENC   =       -26.55784935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632999
  PAW double counting   =        20.27229820      -20.31728357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842663
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352463 eV

  energy without entropy =       -6.73352463  energy(sigma->0) =       -6.73352463


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




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3262: real time      0.3263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2347021E-05  (-0.1578233E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.61396E-04    rms(broyden)= 0.60893E-04
  rms(prec ) = 0.10556E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8581
  1.0221  2.6941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772029
  -Hartree energ DENC   =       -26.55790085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633753
  PAW double counting   =        20.27211880      -20.31710483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838435
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352697 eV

  energy without entropy =       -6.73352697  energy(sigma->0) =       -6.73352697


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




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9227892E-06  (-0.1540197E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772029
  -Hartree energ DENC   =       -26.55789800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633666
  PAW double counting   =        20.27209347      -20.31707946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838729
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352790 eV

  energy without entropy =       -6.73352790  energy(sigma->0) =       -6.73352790


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3934     alpha+bet : -0.0552

 val. band max:      -10.0741936437   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1744551713   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8997384724
 Fermi energy:        -9.9976709939

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1745      0.00000
      3       0.2089      0.00000
      4       0.9306      0.00000
      5       0.9357      0.00000
      6       1.3424      0.00000
      7       1.3670      0.00000
      8       1.3854      0.00000
      9       1.8631      0.00000
     10       2.2418      0.00000
     11       2.2629      0.00000
     12       2.6928      0.00000
     13       2.7042      0.00000
     14       2.7321      0.00000
     15       2.8379      0.00000
     16       2.8592      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.008  -0.012
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.008  -0.001  -0.336   0.007
 -0.006  -0.012  -0.002   0.007  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.041   0.176   0.267
 -0.406   0.059   0.006  -0.026  -0.039
 -0.041   0.006   0.001  -0.003  -0.004
  0.176  -0.026  -0.003   0.011   0.017
  0.267  -0.039  -0.004   0.017   0.025


------------------------ 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      0.0842: real time      0.0842
    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       9.61774    -2.44275     2.67273    -1.88398    -1.24647     8.12314
  Hartree     9.69433     8.09200     8.77156    -0.24555    -0.16246     1.05867
  E(xc)      -5.69296    -5.84330    -5.77952    -0.02362    -0.01563     0.10187
  Local     -24.36104   -15.14221   -19.05233     1.43126     0.94695    -6.17105
  n-local    -5.62091    -5.08836    -5.31426     0.08368     0.05536    -0.36081
  augment     0.22400     0.25851     0.24384     0.00542     0.00358    -0.02334
  Kinetic    15.29331    20.11143    18.06803     0.75703     0.50082    -3.26402
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.83578    -0.04493    -0.38022     0.12424     0.08215    -0.53553
  in kB      -1.33906    -0.07198    -0.60918     0.19906     0.13162    -0.85802
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -1.332      -0.072      -0.592       0.198       0.133      -0.870

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

  length of vectors
    10.000000000 10.000000000 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 0.107E+02   -.186E+02 0.285E+01 -.123E+02   0.366E+01 -.561E+00 0.242E+01   0.170E-05 -.149E-05 -.974E-05
   -.161E+02 0.248E+01 -.107E+02   0.186E+02 -.285E+01 0.123E+02   -.366E+01 0.561E+00 -.242E+01   -.170E-05 0.149E-05 0.974E-05
 -----------------------------------------------------------------------------------------------
   -.183E-10 -.171E-11 -.197E-10   0.000E+00 0.000E+00 0.000E+00   -.705E-12 -.582E-11 0.373E-11   0.123E-10 0.314E-11 0.189E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66910      5.05077      4.78108         1.220294     -0.187195      0.807143
      5.33090      4.94923      5.21892        -1.220294      0.187195     -0.807143
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352790 eV

  energy  without entropy=       -6.73352790  energy(sigma->0) =       -6.73352790
 d Force =-0.1497355E-05[-0.715E-04, 0.685E-04]  d Energy =-0.2150020E-05 0.653E-06
 d Force =-0.3315887E-05[ 0.106E-02,-0.107E-02]  d Ewald  =-0.3316108E-05 0.221E-09
 


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


    POTLOK:  cpu time      0.1375: real time      0.1376


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733528  see above
  kinetic energy EKIN   =         0.008867
  kin. lattice  EKIN_LAT=         0.000000  (temperature  102.89 K)
  nose potential ES     =        -0.048847
  nose kinetic   EPS    =         0.041423
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732085 eV

  maximum distance moved by ions :      0.49E-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      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7874: real time      1.7892


--------------------------------------- Ionic step       75  -------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: 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      0.1044: real time      0.1044
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3446: real time      0.3447

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9177027E-05  (-0.1042094E-02)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394102 magnetization 

 Broyden mixing:
  rms(total) = 0.11126E-02    rms(broyden)= 0.11055E-02
  rms(prec ) = 0.12698E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772419
  -Hartree energ DENC   =       -26.55790568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634084
  PAW double counting   =        20.27203060      -20.31701654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837763
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351780 eV

  energy without entropy =       -6.73351780  energy(sigma->0) =       -6.73351780


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    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      0.1043: real time      0.1043
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3285: real time      0.3286

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3718853E-05  (-0.2499038E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.74328E-03    rms(broyden)= 0.74253E-03
  rms(prec ) = 0.86049E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8220
  2.8220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772419
  -Hartree energ DENC   =       -26.55783905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632904
  PAW double counting   =        20.27206584      -20.31705103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843693
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352151 eV

  energy without entropy =       -6.73352151  energy(sigma->0) =       -6.73352151


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




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    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      0.1040: real time      0.1040
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3270: real time      0.3271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2998659E-05  (-0.1986247E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.68360E-04    rms(broyden)= 0.67790E-04
  rms(prec ) = 0.11793E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8580
  1.0216  2.6944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772419
  -Hartree energ DENC   =       -26.55790477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633860
  PAW double counting   =        20.27189984      -20.31688588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838292
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352451 eV

  energy without entropy =       -6.73352451  energy(sigma->0) =       -6.73352451


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




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3284: real time      0.3284

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1103534E-05  (-0.1865910E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.39426E-04    rms(broyden)= 0.39382E-04
  rms(prec ) = 0.89976E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2065
  1.0122  3.1339  2.4734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772419
  -Hartree energ DENC   =       -26.55790142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633755
  PAW double counting   =        20.27186260      -20.31684859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838638
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352562 eV

  energy without entropy =       -6.73352562  energy(sigma->0) =       -6.73352562


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




--------------------------------------- Iteration     75(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1036
    MIXING:  cpu time      0.0995: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time      0.3275: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2281846E-05  (-0.1124834E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.11993E-04    rms(broyden)= 0.11986E-04
  rms(prec ) = 0.38961E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0869
  3.4185  2.6747  0.9979  1.2566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772419
  -Hartree energ DENC   =       -26.55789802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633580
  PAW double counting   =        20.27177632      -20.31676225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839036
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352790 eV

  energy without entropy =       -6.73352790  energy(sigma->0) =       -6.73352790


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




--------------------------------------- Iteration     75(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0497
    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      0.1074: real time      0.1075
    MIXING:  cpu time      0.0993: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      0.3348: real time      0.3350

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1871292E-05  (-0.6124477E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.12128E-04    rms(broyden)= 0.12127E-04
  rms(prec ) = 0.23843E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4655
  4.7760  2.9983  2.5727  1.0149  0.9657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772419
  -Hartree energ DENC   =       -26.55788920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633343
  PAW double counting   =        20.27177677      -20.31676268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839871
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352977 eV

  energy without entropy =       -6.73352977  energy(sigma->0) =       -6.73352977


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




--------------------------------------- Iteration     75(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    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      0.1034: real time      0.1034
    MIXING:  cpu time      0.1011: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time      0.3337: real time      0.3338

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1176225E-05  (-0.3798469E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.45483E-05    rms(broyden)= 0.45483E-05
  rms(prec ) = 0.96780E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9686
  6.9147  1.0052  0.9860  3.6216  2.7383  2.5456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772419
  -Hartree energ DENC   =       -26.55788044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633147
  PAW double counting   =        20.27179827      -20.31678418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840669
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353095 eV

  energy without entropy =       -6.73353095  energy(sigma->0) =       -6.73353095


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




--------------------------------------- Iteration     75(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1290: real time      0.1291

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4788400E-06  (-0.1755289E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772419
  -Hartree energ DENC   =       -26.55787741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633080
  PAW double counting   =        20.27177979      -20.31676570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840952
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353143 eV

  energy without entropy =       -6.73353143  energy(sigma->0) =       -6.73353143


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3875     alpha+bet : -0.0552

 val. band max:      -10.0742047612   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1685740694   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9056306917
 Fermi energy:        -9.9976279402

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1686      0.00000
      3       0.2069      0.00000
      4       0.9327      0.00000
      5       0.9419      0.00000
      6       1.3562      0.00000
      7       1.3670      0.00000
      8       1.3917      0.00000
      9       1.8569      0.00000
     10       2.2617      0.00000
     11       2.2739      0.00000
     12       2.6878      0.00000
     13       2.7029      0.00000
     14       2.7442      0.00000
     15       2.8436      0.00000
     16       2.8684      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.008  -0.012
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.008  -0.001  -0.336   0.007
 -0.006  -0.012  -0.002   0.007  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.041   0.173   0.269
 -0.406   0.059   0.006  -0.025  -0.039
 -0.041   0.006   0.001  -0.003  -0.004
  0.173  -0.025  -0.003   0.011   0.017
  0.269  -0.039  -0.004   0.017   0.026


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


    CHARGE:  cpu time      0.1346: real time      0.1347
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.1016: real time      0.1017
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.81421    -2.43819     2.47170    -1.91375    -1.23264     8.03383
  Hartree     9.72038     8.09260     8.74490    -0.24942    -0.16066     1.04704
  E(xc)      -5.69050    -5.84323    -5.78203    -0.02400    -0.01546     0.10074
  Local     -24.51115   -15.14570   -18.89872     1.45387     0.93645    -6.10322
  n-local    -5.62958    -5.08856    -5.30538     0.08501     0.05475    -0.35684
  augment     0.22343     0.25850     0.24441     0.00551     0.00355    -0.02308
  Kinetic    15.21496    20.10961    18.14817     0.76897     0.49528    -3.22819
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.84850    -0.04522    -0.36722     0.12618     0.08126    -0.52972
  in kB      -1.35945    -0.07245    -0.58835     0.20217     0.13019    -0.84870
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -1.350      -0.072      -0.566       0.201       0.132      -0.863

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.163E+02 -.250E+01 0.105E+02   -.187E+02 0.287E+01 -.121E+02   0.369E+01 -.566E+00 0.238E+01   0.733E-06 -.240E-06 -.155E-05
   -.163E+02 0.250E+01 -.105E+02   0.187E+02 -.287E+01 0.121E+02   -.369E+01 0.566E+00 -.238E+01   -.733E-06 0.240E-06 0.155E-05
 -----------------------------------------------------------------------------------------------
   -.583E-11 0.116E-11 -.360E-11   0.000E+00 0.000E+00 0.000E+00   -.597E-11 0.122E-11 0.298E-11   0.582E-11 -.136E-11 0.294E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66648      5.05117      4.78519         1.229950     -0.188653      0.792021
      5.33352      4.94883      5.21481        -1.229950      0.188653     -0.792021
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353143 eV

  energy  without entropy=       -6.73353143  energy(sigma->0) =       -6.73353143
 d Force =-0.1441731E-05[-0.895E-04, 0.866E-04]  d Energy = 0.3529434E-05-0.497E-05
 d Force =-0.3893437E-05[ 0.134E-02,-0.135E-02]  d Ewald  =-0.3893760E-05 0.324E-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  =        -6.733531  see above
  kinetic energy EKIN   =         0.011216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  130.16 K)
  nose potential ES     =        -0.054913
  nose kinetic   EPS    =         0.045163
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732065 eV

  maximum distance moved by ions :      0.55E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0836: 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      3.1206: real time      3.1229


--------------------------------------- Ionic step       76  -------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3428: real time      0.3430

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1367014E-04  (-0.1324274E-02)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394096 magnetization 

 Broyden mixing:
  rms(total) = 0.12587E-02    rms(broyden)= 0.12508E-02
  rms(prec ) = 0.14344E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772879
  -Hartree energ DENC   =       -26.55788987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633770
  PAW double counting   =        20.27177949      -20.31676539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839441
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351728 eV

  energy without entropy =       -6.73351728  energy(sigma->0) =       -6.73351728


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




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0481: real time      0.0482
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1017: real time      0.1017
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3270: real time      0.3272

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5314319E-05  (-0.3161878E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.84033E-03    rms(broyden)= 0.83948E-03
  rms(prec ) = 0.96964E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8175
  2.8175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772879
  -Hartree energ DENC   =       -26.55781490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632618
  PAW double counting   =        20.27200280      -20.31698756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846432
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352259 eV

  energy without entropy =       -6.73352259  energy(sigma->0) =       -6.73352259


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




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0495: real time      0.0496
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3307: real time      0.3307

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2754119E-05  (-0.2731232E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.75299E-04    rms(broyden)= 0.74633E-04
  rms(prec ) = 0.12029E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8579
  1.0197  2.6960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772879
  -Hartree energ DENC   =       -26.55790547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633644
  PAW double counting   =        20.27170403      -20.31669010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838546
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352534 eV

  energy without entropy =       -6.73352534  energy(sigma->0) =       -6.73352534


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




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0484: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8618156E-06  (-0.2492484E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772879
  -Hartree energ DENC   =       -26.55789934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633537
  PAW double counting   =        20.27166398      -20.31664995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839148
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352621 eV

  energy without entropy =       -6.73352621  energy(sigma->0) =       -6.73352621


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3888     alpha+bet : -0.0552

 val. band max:      -10.0741957379   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1701428112   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9040529267
 Fermi energy:        -9.9976402396

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1701      0.00000
      3       0.2097      0.00000
      4       0.9322      0.00000
      5       0.9362      0.00000
      6       1.3468      0.00000
      7       1.3751      0.00000
      8       1.3885      0.00000
      9       1.8693      0.00000
     10       2.2482      0.00000
     11       2.2682      0.00000
     12       2.6957      0.00000
     13       2.7063      0.00000
     14       2.7341      0.00000
     15       2.8448      0.00000
     16       2.8648      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.008  -0.013
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.008  -0.001  -0.336   0.007
 -0.006  -0.013  -0.002   0.007  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.042   0.169   0.271
 -0.406   0.059   0.006  -0.025  -0.039
 -0.042   0.006   0.001  -0.003  -0.004
  0.169  -0.025  -0.003   0.010   0.016
  0.271  -0.039  -0.004   0.016   0.026


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


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0847: real time      0.0847
    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      10.03303    -2.43310     2.24779    -1.94692    -1.21618     7.92737
  Hartree     9.74951     8.09329     8.71510    -0.25375    -0.15851     1.03314
  E(xc)      -5.68778    -5.84318    -5.78482    -0.02441    -0.01525     0.09941
  Local     -24.67849   -15.14959   -18.72751     1.47907     0.92393    -6.02231
  n-local    -5.63925    -5.08878    -5.29550     0.08648     0.05401    -0.35211
  augment     0.22280     0.25848     0.24506     0.00560     0.00350    -0.02278
  Kinetic    15.12738    20.10758    18.23781     0.78232     0.48865    -3.18533
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.86304    -0.04556    -0.35234     0.12840     0.08016    -0.52261
  in kB      -1.38275    -0.07300    -0.56452     0.20572     0.12843    -0.83731
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -1.372      -0.073      -0.536       0.204       0.131      -0.855

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.164E+02 -.252E+01 0.102E+02   -.189E+02 0.290E+01 -.118E+02   0.372E+01 -.571E+00 0.232E+01   0.936E-05 -.237E-05 -.186E-04
   -.164E+02 0.252E+01 -.102E+02   0.189E+02 -.290E+01 0.118E+02   -.372E+01 0.571E+00 -.232E+01   -.936E-05 0.237E-05 0.186E-04
 -----------------------------------------------------------------------------------------------
   0.591E-11 0.449E-13 0.364E-12   0.000E+00 0.000E+00 0.000E+00   -.567E-11 -.204E-11 -.729E-11   -.549E-11 -.352E-12 0.679E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66358      5.05161      4.78986         1.240627     -0.190276      0.774819
      5.33642      4.94839      5.21014        -1.240627      0.190276     -0.774819
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352621 eV

  energy  without entropy=       -6.73352621  energy(sigma->0) =       -6.73352621
 d Force =-0.1349576E-05[-0.113E-03, 0.111E-03]  d Energy =-0.5218728E-05 0.387E-05
 d Force =-0.4598548E-05[ 0.170E-02,-0.171E-02]  d Ewald  =-0.4599031E-05 0.483E-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  =        -6.733526  see above
  kinetic energy EKIN   =         0.014322
  kin. lattice  EKIN_LAT=         0.000000  (temperature  166.20 K)
  nose potential ES     =        -0.061220
  nose kinetic   EPS    =         0.048396
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732029 eV

  maximum distance moved by ions :      0.62E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.411 BETA=-1.442
    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      1.7922: real time      1.7942


--------------------------------------- Ionic step       77  -------------------------------------------




--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1066: real time      0.1066
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3515: real time      0.3516

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2494204E-04  (-0.1131758E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.54722E-04    rms(broyden)= 0.54694E-04
  rms(prec ) = 0.16914E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773424
  -Hartree energ DENC   =       -26.55796366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636145
  PAW double counting   =        20.27141408      -20.31640002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14833293
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350040 eV

  energy without entropy =       -6.73350040  energy(sigma->0) =       -6.73350040


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




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3254: real time      0.3255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5493540E-05  (-0.2464300E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.41516E-04    rms(broyden)= 0.41515E-04
  rms(prec ) = 0.14476E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2943
  1.2943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773424
  -Hartree energ DENC   =       -26.55783227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633872
  PAW double counting   =        20.27125453      -20.31623987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844768
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350590 eV

  energy without entropy =       -6.73350590  energy(sigma->0) =       -6.73350590


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




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    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      0.1040
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3262: real time      0.3263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1151086E-04  (-0.3781946E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.21312E-04    rms(broyden)= 0.21312E-04
  rms(prec ) = 0.89795E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1628
  0.9622  3.3633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773424
  -Hartree energ DENC   =       -26.55795642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635041
  PAW double counting   =        20.27162348      -20.31660960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834594
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351741 eV

  energy without entropy =       -6.73351741  energy(sigma->0) =       -6.73351741


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




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3255: real time      0.3256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8370152E-05  (-0.5270650E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.21332E-04    rms(broyden)= 0.21332E-04
  rms(prec ) = 0.41546E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3436
  6.2952  1.0007  2.7348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773424
  -Hartree energ DENC   =       -26.55802079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635450
  PAW double counting   =        20.27179605      -20.31678263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14829359
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352578 eV

  energy without entropy =       -6.73352578  energy(sigma->0) =       -6.73352578


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




--------------------------------------- Iteration     77(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    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      0.1034: real time      0.1035
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3307: real time      0.3309

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2533755E-05  (-0.8017278E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.62043E-05    rms(broyden)= 0.62042E-05
  rms(prec ) = 0.13602E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9890
  7.0047  2.8435  1.0539  1.0539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773424
  -Hartree energ DENC   =       -26.55783351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632413
  PAW double counting   =        20.27128036      -20.31626580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845417
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352831 eV

  energy without entropy =       -6.73352831  energy(sigma->0) =       -6.73352831


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




--------------------------------------- Iteration     77(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1287: real time      0.1287

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4091702E-06  (-0.2772857E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773424
  -Hartree energ DENC   =       -26.55786046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632788
  PAW double counting   =        20.27138648      -20.31637220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843110
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352872 eV

  energy without entropy =       -6.73352872  energy(sigma->0) =       -6.73352872


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3908     alpha+bet : -0.0552

 val. band max:      -10.0742155481   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712888629   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9029266852
 Fermi energy:        -9.9976478736

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1713      0.00000
      3       0.2062      0.00000
      4       0.9317      0.00000
      5       0.9435      0.00000
      6       1.3476      0.00000
      7       1.3674      0.00000
      8       1.3882      0.00000
      9       1.8501      0.00000
     10       2.2560      0.00000
     11       2.2697      0.00000
     12       2.6838      0.00000
     13       2.7019      0.00000
     14       2.7468      0.00000
     15       2.8331      0.00000
     16       2.8668      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.008  -0.013
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.008  -0.001  -0.337   0.007
 -0.006  -0.013  -0.002   0.007  -0.329
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.042   0.165   0.274
 -0.406   0.059   0.006  -0.024  -0.040
 -0.042   0.006   0.001  -0.002  -0.004
  0.165  -0.024  -0.002   0.010   0.016
  0.274  -0.040  -0.004   0.016   0.027


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


    CHARGE:  cpu time      0.1365: real time      0.1366
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.1001: real time      0.1001
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.27717    -2.42742     1.99799    -1.98391    -1.19643     7.79956
  Hartree     9.78188     8.09404     8.68197    -0.25857    -0.15594     1.01651
  E(xc)      -5.68472    -5.84310    -5.78793    -0.02488    -0.01500     0.09781
  Local     -24.86503   -15.15392   -18.53664     1.50717     0.90894    -5.92525
  n-local    -5.65003    -5.08904    -5.28448     0.08812     0.05313    -0.34644
  augment     0.22211     0.25847     0.24579     0.00570     0.00345    -0.02241
  Kinetic    15.03003    20.10532    18.33741     0.79716     0.48073    -3.13407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.87885    -0.04591    -0.33615     0.13080     0.07887    -0.51429
  in kB      -1.40807    -0.07356    -0.53858     0.20957     0.12637    -0.82398
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.66 kB
  Total+kin.    -1.394      -0.073      -0.501       0.208       0.130      -0.847

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

  length of vectors
    10.000000000 10.000000000 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 0.999E+01   -.191E+02 0.292E+01 -.115E+02   0.375E+01 -.576E+00 0.226E+01   -.662E-05 0.603E-06 -.404E-05
   -.166E+02 0.254E+01 -.999E+01   0.191E+02 -.292E+01 0.115E+02   -.375E+01 0.576E+00 -.226E+01   0.662E-05 -.603E-06 0.404E-05
 -----------------------------------------------------------------------------------------------
   0.572E-11 0.989E-12 0.566E-11   0.000E+00 0.000E+00 0.000E+00   -.309E-11 -.501E-11 -.104E-11   -.390E-11 -.882E-12 -.452E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66038      5.05209      4.79519         1.252403     -0.192076      0.755163
      5.33962      4.94791      5.20481        -1.252403      0.192076     -0.755163
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352872 eV

  energy  without entropy=       -6.73352872  energy(sigma->0) =       -6.73352872
 d Force =-0.1193064E-05[-0.145E-03, 0.142E-03]  d Energy = 0.2513624E-05-0.371E-05
 d Force =-0.5456237E-05[ 0.218E-02,-0.219E-02]  d Ewald  =-0.5456969E-05 0.732E-09
 


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


    POTLOK:  cpu time      0.1383: real time      0.1383


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733529  see above
  kinetic energy EKIN   =         0.018421
  kin. lattice  EKIN_LAT=         0.000000  (temperature  213.76 K)
  nose potential ES     =        -0.067715
  nose kinetic   EPS    =         0.050832
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731991 eV

  maximum distance moved by ions :      0.71E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.424 BETA=-1.458
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.4553: real time      2.4575


--------------------------------------- Ionic step       78  -------------------------------------------




--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3465: real time      0.3466

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2073191E-04  (-0.4816083E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394121 magnetization 

 Broyden mixing:
  rms(total) = 0.44679E-04    rms(broyden)= 0.44596E-04
  rms(prec ) = 0.13543E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774074
  -Hartree energ DENC   =       -26.55790722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634981
  PAW double counting   =        20.27183815      -20.31682488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839060
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350758 eV

  energy without entropy =       -6.73350758  energy(sigma->0) =       -6.73350758


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




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3839137E-05  (-0.3353782E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.34238E-04    rms(broyden)= 0.34232E-04
  rms(prec ) = 0.11567E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1195
  1.1195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774074
  -Hartree energ DENC   =       -26.55803448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636619
  PAW double counting   =        20.27191890      -20.31690589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14828329
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351142 eV

  energy without entropy =       -6.73351142  energy(sigma->0) =       -6.73351142


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




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3275: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6757242E-05  (-0.1529867E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.18983E-04    rms(broyden)= 0.18983E-04
  rms(prec ) = 0.77961E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1272
  0.9651  3.2893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774074
  -Hartree energ DENC   =       -26.55790690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634180
  PAW double counting   =        20.27145388      -20.31643978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839434
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351818 eV

  energy without entropy =       -6.73351818  energy(sigma->0) =       -6.73351818


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




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1037
    MIXING:  cpu time      0.0991: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3285: real time      0.3286

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7231913E-05  (-0.4161563E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.18406E-04    rms(broyden)= 0.18406E-04
  rms(prec ) = 0.34190E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2444
  6.0401  1.0131  2.6800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774074
  -Hartree energ DENC   =       -26.55777653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631614
  PAW double counting   =        20.27103211      -20.31601693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850735
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352541 eV

  energy without entropy =       -6.73352541  energy(sigma->0) =       -6.73352541


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




--------------------------------------- Iteration     78(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0485: 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      0.1038: real time      0.1038
    MIXING:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      0.3330: real time      0.3331

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1959592E-05  (-0.5898432E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.67822E-05    rms(broyden)= 0.67820E-05
  rms(prec ) = 0.13021E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8377
  6.7116  0.9562  0.9562  2.7269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774074
  -Hartree energ DENC   =       -26.55796169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634258
  PAW double counting   =        20.27169304      -20.31667956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834891
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352737 eV

  energy without entropy =       -6.73352737  energy(sigma->0) =       -6.73352737


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




--------------------------------------- Iteration     78(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0308: real time      0.0308
       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) :-0.2726962E-06  (-0.1289919E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774074
  -Hartree energ DENC   =       -26.55792363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633687
  PAW double counting   =        20.27158041      -20.31656659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838187
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352764 eV

  energy without entropy =       -6.73352764  energy(sigma->0) =       -6.73352764


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3917     alpha+bet : -0.0552

 val. band max:      -10.0741909325   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717452178   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9024457147
 Fermi energy:        -9.9975808365

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1717      0.00000
      3       0.2089      0.00000
      4       0.9316      0.00000
      5       0.9350      0.00000
      6       1.3320      0.00000
      7       1.3774      0.00000
      8       1.3911      0.00000
      9       1.8540      0.00000
     10       2.2619      0.00000
     11       2.2683      0.00000
     12       2.6921      0.00000
     13       2.7038      0.00000
     14       2.7340      0.00000
     15       2.8234      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
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.007  -0.013
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.007  -0.001  -0.337   0.007
 -0.006  -0.013  -0.002   0.007  -0.329
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.042   0.160   0.276
 -0.406   0.059   0.006  -0.023  -0.040
 -0.042   0.006   0.001  -0.002  -0.004
  0.160  -0.023  -0.002   0.009   0.016
  0.276  -0.040  -0.004   0.016   0.027


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


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: 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      0.0995: real time      0.1001
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.54948    -2.42110     1.71935    -2.02517    -1.17260     7.64519
  Hartree     9.81806     8.09487     8.64494    -0.26394    -0.15283     0.99639
  E(xc)      -5.68134    -5.84303    -5.79142    -0.02539    -0.01470     0.09587
  Local     -25.07317   -15.15876   -18.32365     1.53852     0.89083    -5.80797
  n-local    -5.66205    -5.08931    -5.27218     0.08996     0.05207    -0.33958
  augment     0.22134     0.25845     0.24661     0.00582     0.00338    -0.02197
  Kinetic    14.92121    20.10277    18.44871     0.81375     0.47115    -3.07202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89673    -0.04637    -0.31789     0.13353     0.07729    -0.50409
  in kB      -1.43672    -0.07429    -0.50931     0.21393     0.12383    -0.80763
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.65 kB
  Total+kin.    -1.420      -0.074      -0.460       0.211       0.128      -0.836

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

  length of vectors
    10.000000000 10.000000000 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 0.969E+01   -.193E+02 0.295E+01 -.112E+02   0.379E+01 -.582E+00 0.220E+01   0.116E-04 -.138E-05 0.712E-05
   -.167E+02 0.257E+01 -.969E+01   0.193E+02 -.295E+01 0.112E+02   -.379E+01 0.582E+00 -.220E+01   -.116E-04 0.138E-05 -.712E-05
 -----------------------------------------------------------------------------------------------
   -.982E-11 0.760E-12 -.693E-11   0.000E+00 0.000E+00 0.000E+00   0.810E-11 -.118E-11 -.309E-11   0.721E-11 -.138E-12 0.561E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65685      5.05263      4.80132         1.265403     -0.194072      0.732566
      5.34315      4.94737      5.19868        -1.265403      0.194072     -0.732566
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352764 eV

  energy  without entropy=       -6.73352764  energy(sigma->0) =       -6.73352764
 d Force =-0.1122324E-05[-0.186E-03, 0.184E-03]  d Energy =-0.1080500E-05-0.418E-07
 d Force =-0.6491510E-05[ 0.281E-02,-0.283E-02]  d Ewald  =-0.6492627E-05 0.112E-08
 


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


    POTLOK:  cpu time      0.1380: real time      0.1380


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733528  see above
  kinetic energy EKIN   =         0.023803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.22 K)
  nose potential ES     =        -0.074332
  nose kinetic   EPS    =         0.052115
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731941 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.430 BETA=-1.469
    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      0.0095
     LOOP+:  cpu time      2.4602: real time      2.4628


--------------------------------------- Ionic step       79  -------------------------------------------




--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    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      0.1051: real time      0.1051
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3506: real time      0.3507

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6457377E-05  (-0.1600385E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.20149E-04    rms(broyden)= 0.20095E-04
  rms(prec ) = 0.53736E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774846
  -Hartree energ DENC   =       -26.55767190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630315
  PAW double counting   =        20.27091586      -20.31589942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14860349
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352091 eV

  energy without entropy =       -6.73352091  energy(sigma->0) =       -6.73352091


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




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1043
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1155175E-05  (-0.8969343E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.25393E-04    rms(broyden)= 0.25389E-04
  rms(prec ) = 0.51846E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3039
  0.3039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774846
  -Hartree energ DENC   =       -26.55757536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18628787
  PAW double counting   =        20.27093891      -20.31592263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14868574
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352206 eV

  energy without entropy =       -6.73352206  energy(sigma->0) =       -6.73352206


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




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1342: real time      0.1343

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4896978E-06  (-0.1866702E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774846
  -Hartree energ DENC   =       -26.55765404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629923
  PAW double counting   =        20.27114845      -20.31613275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14861833
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352255 eV

  energy without entropy =       -6.73352255  energy(sigma->0) =       -6.73352255


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3370
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3940     alpha+bet : -0.0552

 val. band max:      -10.0743091674   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1746568844   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8996522831
 Fermi energy:        -9.9977307282

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1747      0.00000
      3       0.2100      0.00000
      4       0.9265      0.00000
      5       0.9328      0.00000
      6       1.3279      0.00000
      7       1.3814      0.00000
      8       1.3861      0.00000
      9       1.8739      0.00000
     10       2.2340      0.00000
     11       2.2615      0.00000
     12       2.6932      0.00000
     13       2.7040      0.00000
     14       2.7274      0.00000
     15       2.8337      0.00000
     16       2.8685      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.004  -0.006
 -4.033  -6.864   0.002  -0.007  -0.013
  0.001   0.002  -0.341  -0.001  -0.002
 -0.004  -0.007  -0.001  -0.337   0.007
 -0.006  -0.013  -0.002   0.007  -0.329
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.043   0.154   0.280
 -0.406   0.059   0.006  -0.022  -0.041
 -0.043   0.006   0.001  -0.002  -0.004
  0.154  -0.022  -0.002   0.009   0.015
  0.280  -0.041  -0.004   0.015   0.028


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


    CHARGE:  cpu time      0.1358: real time      0.1358
    FORLOC:  cpu time      0.0117: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.85243    -2.41406     1.40938    -2.07106    -1.14371     7.45791
  Hartree     9.85836     8.09584     8.60378    -0.26993    -0.14907     0.97198
  E(xc)      -5.67752    -5.84290    -5.79523    -0.02597    -0.01434     0.09352
  Local     -25.30482   -15.16416   -18.08674     1.57338     0.86889    -5.66572
  n-local    -5.67546    -5.08965    -5.25852     0.09200     0.05079    -0.33127
  augment     0.22048     0.25843     0.24751     0.00595     0.00329    -0.02143
  Kinetic    14.80025    20.10007    18.57269     0.83219     0.45954    -2.99677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.91654    -0.04668    -0.29739     0.13657     0.07538    -0.49177
  in kB      -1.46846    -0.07479    -0.47648     0.21881     0.12078    -0.78790
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -1.448      -0.074      -0.411       0.216       0.126      -0.824

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.169E+02 -.260E+01 0.934E+01   -.195E+02 0.299E+01 -.108E+02   0.384E+01 -.588E+00 0.212E+01   -.714E-04 0.101E-04 -.212E-04
   -.169E+02 0.260E+01 -.934E+01   0.195E+02 -.299E+01 0.108E+02   -.384E+01 0.588E+00 -.212E+01   0.714E-04 -.101E-04 0.212E-04
 -----------------------------------------------------------------------------------------------
   0.371E-10 0.694E-12 0.190E-10   0.000E+00 0.000E+00 0.000E+00   0.352E-11 -.946E-12 0.500E-11   -.280E-10 -.253E-11 -.147E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65295      5.05322      4.80836         1.279793     -0.196277      0.706620
      5.34705      4.94678      5.19164        -1.279793      0.196277     -0.706620
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352255 eV

  energy  without entropy=       -6.73352255  energy(sigma->0) =       -6.73352255
 d Force =-0.1376230E-05[-0.241E-03, 0.239E-03]  d Energy =-0.5085200E-05 0.371E-05
 d Force =-0.7724050E-05[ 0.364E-02,-0.366E-02]  d Ewald  =-0.7725760E-05 0.171E-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  =        -6.733523  see above
  kinetic energy EKIN   =         0.030792
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.33 K)
  nose potential ES     =        -0.080980
  nose kinetic   EPS    =         0.051828
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731882 eV

  maximum distance moved by ions :      0.92E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.430 BETA=-1.471
    WAVPRE:  cpu time      0.0830: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.4755: real time      1.4773


--------------------------------------- Ionic step       80  -------------------------------------------




--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0302: real time      0.0302
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3474: real time      0.3475

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2232901E-05  (-0.1287238E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Broyden mixing:
  rms(total) = 0.10667E-03    rms(broyden)= 0.10663E-03
  rms(prec ) = 0.13881E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775762
  -Hartree energ DENC   =       -26.55917995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18652549
  PAW double counting   =        20.27536394      -20.32036019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14731317
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351983 eV

  energy without entropy =       -6.73351983  energy(sigma->0) =       -6.73351983


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




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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      0.1247: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7314966E-06  (-0.1389968E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775762
  -Hartree energ DENC   =       -26.55857063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18643488
  PAW double counting   =        20.27382390      -20.31881502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14783774
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352056 eV

  energy without entropy =       -6.73352056  energy(sigma->0) =       -6.73352056


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3364       2 -41.3364
 
 
 
 E-fermi :  -9.9974     XC(G=0):  -0.3990     alpha+bet : -0.0552

 val. band max:      -10.0739188713   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1794286157   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8944902556
 Fermi energy:        -9.9974127276

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0739      2.00000
      2      -0.1794      0.00000
      3       0.2057      0.00000
      4       0.9287      0.00000
      5       0.9397      0.00000
      6       1.3429      0.00000
      7       1.3512      0.00000
      8       1.3821      0.00000
      9       1.8469      0.00000
     10       2.2367      0.00000
     11       2.2584      0.00000
     12       2.6827      0.00000
     13       2.6986      0.00000
     14       2.7383      0.00000
     15       2.8229      0.00000
     16       2.8567      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.003  -0.007
 -4.033  -6.864   0.002  -0.007  -0.013
  0.001   0.002  -0.341  -0.001  -0.002
 -0.003  -0.007  -0.001  -0.338   0.006
 -0.007  -0.013  -0.002   0.006  -0.329
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.043   0.148   0.283
 -0.406   0.059   0.006  -0.022  -0.041
 -0.043   0.006   0.001  -0.002  -0.004
  0.148  -0.022  -0.002   0.008   0.015
  0.283  -0.041  -0.004   0.015   0.029


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


    CHARGE:  cpu time      0.1357: real time      0.1357
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0849: real time      0.0849
    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      11.18750    -2.40628     1.06654    -2.12179    -1.10862     7.23021
  Hartree     9.90273     8.09676     8.55812    -0.27653    -0.14449     0.94230
  E(xc)      -5.67349    -5.84296    -5.79968    -0.02661    -0.01390     0.09067
  Local     -25.56072   -15.17004   -17.82458     1.61190     0.84221    -5.49266
  n-local    -5.69017    -5.08992    -5.24331     0.09425     0.04923    -0.32115
  augment     0.21953     0.25839     0.24848     0.00610     0.00318    -0.02077
  Kinetic    14.66613    20.09659    18.70928     0.85256     0.44543    -2.90524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.93875    -0.04772    -0.27540     0.13988     0.07304    -0.47665
  in kB      -1.50404    -0.07645    -0.44124     0.22411     0.11703    -0.76367
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.64 kB
  Total+kin.    -1.480      -0.076      -0.354       0.220       0.124      -0.809

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.171E+02 -.263E+01 0.895E+01   -.197E+02 0.302E+01 -.103E+02   0.388E+01 -.596E+00 0.203E+01   0.168E-03 -.275E-04 0.104E-03
   -.171E+02 0.263E+01 -.895E+01   0.197E+02 -.302E+01 0.103E+02   -.388E+01 0.596E+00 -.203E+01   -.168E-03 0.275E-04 -.104E-03
 -----------------------------------------------------------------------------------------------
   -.168E-09 0.196E-10 -.653E-10   0.000E+00 0.000E+00 0.000E+00   -.142E-10 0.429E-11 0.178E-11   0.116E-09 0.328E-11 0.736E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64870      5.05386      4.81646         1.295213     -0.198614      0.676560
      5.35130      4.94614      5.18354        -1.295213      0.198614     -0.676560
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352056 eV

  energy  without entropy=       -6.73352056  energy(sigma->0) =       -6.73352056
 d Force =-0.2021737E-05[-0.313E-03, 0.309E-03]  d Energy =-0.1991102E-05-0.306E-07
 d Force =-0.9159005E-05[ 0.471E-02,-0.473E-02]  d Ewald  =-0.9161612E-05 0.261E-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  =        -6.733521  see above
  kinetic energy EKIN   =         0.039699
  kin. lattice  EKIN_LAT=         0.000000  (temperature  460.68 K)
  nose potential ES     =        -0.087545
  nose kinetic   EPS    =         0.049536
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731831 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.421 BETA=-1.464
    WAVPRE:  cpu time      0.0830: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1345: real time      1.1360


--------------------------------------- Ionic step       81  -------------------------------------------




--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0680
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3487: real time      0.3489

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4841187E-05  (-0.1805562E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394131 magnetization 

 Broyden mixing:
  rms(total) = 0.12234E-03    rms(broyden)= 0.12227E-03
  rms(prec ) = 0.16250E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776840
  -Hartree energ DENC   =       -26.55670597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18616081
  PAW double counting   =        20.26999035      -20.31496549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14944952
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351499 eV

  energy without entropy =       -6.73351499  energy(sigma->0) =       -6.73351499


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




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1252: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9883001E-06  (-0.8018569E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394131 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776840
  -Hartree energ DENC   =       -26.55745114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18627036
  PAW double counting   =        20.27178003      -20.31676099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14880908
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351598 eV

  energy without entropy =       -6.73351598  energy(sigma->0) =       -6.73351598


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3371       2 -41.3371
 
 
 
 E-fermi :  -9.9979     XC(G=0):  -0.4011     alpha+bet : -0.0552

 val. band max:      -10.0744045380   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1814837855   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8929207525
 Fermi energy:        -9.9979026433

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0744      2.00000
      2      -0.1815      0.00000
      3       0.2053      0.00000
      4       0.9281      0.00000
      5       0.9407      0.00000
      6       1.3392      0.00000
      7       1.3484      0.00000
      8       1.3809      0.00000
      9       1.8419      0.00000
     10       2.2350      0.00000
     11       2.2558      0.00000
     12       2.6802      0.00000
     13       2.6977      0.00000
     14       2.7399      0.00000
     15       2.8178      0.00000
     16       2.8555      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.003  -0.007
 -4.033  -6.864   0.002  -0.007  -0.013
  0.001   0.002  -0.341  -0.001  -0.002
 -0.003  -0.007  -0.001  -0.338   0.006
 -0.007  -0.013  -0.002   0.006  -0.328
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.044   0.140   0.287
 -0.406   0.059   0.006  -0.020  -0.042
 -0.044   0.006   0.001  -0.002  -0.005
  0.140  -0.020  -0.002   0.007   0.014
  0.287  -0.042  -0.005   0.014   0.029


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


    CHARGE:  cpu time      0.1350: real time      0.1350
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.55442    -2.39777     0.69112    -2.17733    -1.06602     6.95363
  Hartree     9.95166     8.09804     8.50841    -0.28377    -0.13895     0.90628
  E(xc)      -5.66874    -5.84265    -5.80414    -0.02730    -0.01337     0.08720
  Local     -25.84148   -15.17663   -17.53777     1.65412     0.80987    -5.28267
  n-local    -5.70650    -5.09039    -5.22684     0.09672     0.04733    -0.30888
  augment     0.21851     0.25838     0.24955     0.00626     0.00306    -0.01998
  Kinetic    14.51993    20.09371    18.85972     0.87489     0.42833    -2.79420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.96245    -0.04757    -0.25021     0.14359     0.07026    -0.45863
  in kB      -1.54201    -0.07622    -0.40088     0.23006     0.11257    -0.73480
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -0.63 kB
  Total+kin.    -1.514      -0.076      -0.286       0.226       0.121      -0.792

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.266E+01 0.850E+01   -.200E+02 0.306E+01 -.978E+01   0.393E+01 -.603E+00 0.193E+01   -.156E-03 0.214E-04 -.619E-04
   -.174E+02 0.266E+01 -.850E+01   0.200E+02 -.306E+01 0.978E+01   -.393E+01 0.603E+00 -.193E+01   0.156E-03 -.214E-04 0.619E-04
 -----------------------------------------------------------------------------------------------
   0.174E-09 -.300E-10 0.709E-10   0.000E+00 0.000E+00 0.000E+00   0.149E-10 -.326E-11 0.157E-10   -.127E-09 0.335E-10 -.427E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64410      5.05456      4.82576         1.312494     -0.201214      0.642414
      5.35590      4.94544      5.17424        -1.312494      0.201214     -0.642414
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351598 eV

  energy  without entropy=       -6.73351598  energy(sigma->0) =       -6.73351598
 d Force =-0.2914881E-05[-0.402E-03, 0.396E-03]  d Energy =-0.4584383E-05 0.167E-05
 d Force =-0.1077181E-04[ 0.606E-02,-0.608E-02]  d Ewald  =-0.1077573E-04 0.392E-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  =        -6.733516  see above
  kinetic energy EKIN   =         0.050715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  588.52 K)
  nose potential ES     =        -0.093880
  nose kinetic   EPS    =         0.044883
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731798 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.400 BETA=-1.445
    WAVPRE:  cpu time      0.0844: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1377: real time      1.1392


--------------------------------------- Ionic step       82  -------------------------------------------




--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1033
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3467

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1354914E-05  (-0.1895965E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.33536E-04    rms(broyden)= 0.32972E-04
  rms(prec ) = 0.52562E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778089
  -Hartree energ DENC   =       -26.55793512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633812
  PAW double counting   =        20.27414659      -20.31913251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839803
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351364 eV

  energy without entropy =       -6.73351364  energy(sigma->0) =       -6.73351364


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




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6083294E-06  (-0.2643464E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778089
  -Hartree energ DENC   =       -26.55780985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631928
  PAW double counting   =        20.27396350      -20.31894889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850561
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351424 eV

  energy without entropy =       -6.73351424  energy(sigma->0) =       -6.73351424


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3978     alpha+bet : -0.0552

 val. band max:      -10.0742528052   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1782691051   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8959837001
 Fermi energy:        -9.9977315922

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1783      0.00000
      3       0.2061      0.00000
      4       0.9294      0.00000
      5       0.9402      0.00000
      6       1.3438      0.00000
      7       1.3524      0.00000
      8       1.3833      0.00000
      9       1.8453      0.00000
     10       2.2416      0.00000
     11       2.2594      0.00000
     12       2.6828      0.00000
     13       2.6991      0.00000
     14       2.7412      0.00000
     15       2.8238      0.00000
     16       2.8589      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.003  -0.007
 -4.033  -6.864   0.002  -0.006  -0.013
  0.001   0.002  -0.341  -0.001  -0.002
 -0.003  -0.006  -0.001  -0.338   0.006
 -0.007  -0.013  -0.002   0.006  -0.328
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.045   0.132   0.291
 -0.406   0.059   0.006  -0.019  -0.042
 -0.045   0.006   0.001  -0.002  -0.005
  0.132  -0.019  -0.002   0.006   0.014
  0.291  -0.042  -0.005   0.014   0.030


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


    CHARGE:  cpu time      0.1369: real time      0.1369
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0966: real time      0.0967
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.95021    -2.38861     0.28618    -2.23719    -1.01458     6.61941
  Hartree    10.00417     8.09920     8.45455    -0.29157    -0.13224     0.86271
  E(xc)      -5.66387    -5.84261    -5.80925    -0.02805    -0.01272     0.08301
  Local     -26.14389   -15.18361   -17.22820     1.69959     0.77078    -5.02873
  n-local    -5.72393    -5.09076    -5.20893     0.09938     0.04504    -0.29404
  augment     0.21741     0.25836     0.25067     0.00642     0.00291    -0.01901
  Kinetic    14.36168    20.08983    19.02128     0.89894     0.40766    -2.65987
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.98848    -0.04845    -0.22395     0.14751     0.06685    -0.43651
  in kB      -1.58371    -0.07763    -0.35881     0.23634     0.10710    -0.69937
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -0.61 kB
  Total+kin.    -1.552      -0.077      -0.209       0.232       0.118      -0.768

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

  length of vectors
    10.000000000 10.000000000 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 0.798E+01   -.203E+02 0.310E+01 -.918E+01   0.399E+01 -.611E+00 0.181E+01   -.312E-04 0.296E-05 -.584E-05
   -.176E+02 0.270E+01 -.798E+01   0.203E+02 -.310E+01 0.918E+01   -.399E+01 0.611E+00 -.181E+01   0.312E-04 -.296E-05 0.584E-05
 -----------------------------------------------------------------------------------------------
   -.737E-10 0.139E-10 -.337E-10   0.000E+00 0.000E+00 0.000E+00   0.219E-12 0.895E-11 -.571E-11   0.549E-10 -.138E-10 0.245E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63921      5.05530      4.83638         1.330387     -0.203907      0.603192
      5.36079      4.94470      5.16362        -1.330387      0.203907     -0.603192
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351424 eV

  energy  without entropy=       -6.73351424  energy(sigma->0) =       -6.73351424
 d Force =-0.2926464E-05[-0.509E-03, 0.503E-03]  d Energy =-0.1734884E-05-0.119E-05
 d Force =-0.1248823E-04[ 0.770E-02,-0.772E-02]  d Ewald  =-0.1249398E-04 0.575E-08
 


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


    POTLOK:  cpu time      0.1362: real time      0.1363


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733514  see above
  kinetic energy EKIN   =         0.063748
  kin. lattice  EKIN_LAT=         0.000000  (temperature  739.76 K)
  nose potential ES     =        -0.099802
  nose kinetic   EPS    =         0.037755
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731814 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.366 BETA=-1.410
    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      1.1338: real time      1.1352


--------------------------------------- Ionic step       83  -------------------------------------------




--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    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      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3479: real time      0.3481

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1365349E-06  (-0.1521073E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.38798E-04    rms(broyden)= 0.37889E-04
  rms(prec ) = 0.44953E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779506
  -Hartree energ DENC   =       -26.55813174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636391
  PAW double counting   =        20.27646873      -20.32145811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14823806
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351377 eV

  energy without entropy =       -6.73351377  energy(sigma->0) =       -6.73351377


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




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    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      0.1245: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1020247E-06  (-0.4792426E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779506
  -Hartree energ DENC   =       -26.55802100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634838
  PAW double counting   =        20.27607283      -20.32106060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14833497
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351387 eV

  energy without entropy =       -6.73351387  energy(sigma->0) =       -6.73351387


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9975     XC(G=0):  -0.3889     alpha+bet : -0.0552

 val. band max:      -10.0741674859   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1690376778   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9051298082
 Fermi energy:        -9.9975468971

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1690      0.00000
      3       0.2093      0.00000
      4       0.9332      0.00000
      5       0.9371      0.00000
      6       1.3397      0.00000
      7       1.3782      0.00000
      8       1.3921      0.00000
      9       1.8458      0.00000
     10       2.2677      0.00000
     11       2.2765      0.00000
     12       2.6917      0.00000
     13       2.7033      0.00000
     14       2.7403      0.00000
     15       2.8311      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
 -2.341  -4.033   0.001  -0.003  -0.007
 -4.033  -6.864   0.002  -0.006  -0.014
  0.001   0.002  -0.341  -0.001  -0.002
 -0.003  -0.006  -0.001  -0.339   0.006
 -0.007  -0.014  -0.002   0.006  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.045   0.122   0.295
 -0.406   0.059   0.007  -0.018  -0.043
 -0.045   0.007   0.001  -0.002  -0.005
  0.122  -0.018  -0.002   0.005   0.013
  0.295  -0.043  -0.005   0.013   0.031


------------------------ 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      0.0839: 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      12.36804    -2.37894    -0.14131    -2.30036    -0.95311     6.21964
  Hartree    10.05963     8.10045     8.39774    -0.29980    -0.12423     0.81060
  E(xc)      -5.65869    -5.84252    -5.81463    -0.02885    -0.01195     0.07800
  Local     -26.46321   -15.19098   -16.90142     1.74757     0.72407    -4.72501
  n-local    -5.74237    -5.09118    -5.19004     0.10219     0.04231    -0.27628
  augment     0.21623     0.25833     0.25189     0.00661     0.00273    -0.01786
  Kinetic    14.19473    20.08589    19.19194     0.92432     0.38295    -2.49922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.01588    -0.04921    -0.19608     0.15168     0.06278    -0.41013
  in kB      -1.62762    -0.07884    -0.31416     0.24302     0.10059    -0.65710
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -0.60 kB
  Total+kin.    -1.593      -0.078      -0.122       0.238       0.113      -0.739

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

  length of vectors
    10.000000000 10.000000000 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 0.739E+01   -.205E+02 0.315E+01 -.851E+01   0.405E+01 -.620E+00 0.168E+01   0.493E-04 -.709E-05 0.181E-04
   -.178E+02 0.273E+01 -.739E+01   0.205E+02 -.315E+01 0.851E+01   -.405E+01 0.620E+00 -.168E+01   -.493E-04 0.709E-05 -.181E-04
 -----------------------------------------------------------------------------------------------
   -.203E-10 0.103E-10 0.145E-11   0.000E+00 0.000E+00 0.000E+00   -.167E-11 0.954E-11 0.356E-11   0.707E-11 -.993E-11 -.448E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63411      5.05607      4.84841         1.349163     -0.206745      0.558894
      5.36589      4.94393      5.15159        -1.349163      0.206745     -0.558894
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351387 eV

  energy  without entropy=       -6.73351387  energy(sigma->0) =       -6.73351387
 d Force =-0.2384290E-05[-0.633E-03, 0.628E-03]  d Energy =-0.3697699E-06-0.201E-05
 d Force =-0.1416266E-04[ 0.959E-02,-0.962E-02]  d Ewald  =-0.1417074E-04 0.808E-08
 


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


    POTLOK:  cpu time      0.1371: real time      0.1371


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733514  see above
  kinetic energy EKIN   =         0.078195
  kin. lattice  EKIN_LAT=         0.000000  (temperature  907.41 K)
  nose potential ES     =        -0.105098
  nose kinetic   EPS    =         0.028518
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731899 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.317 BETA=-1.360
    WAVPRE:  cpu time      0.0833: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1339: real time      1.1354


--------------------------------------- Ionic step       84  -------------------------------------------




--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    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      0.1025: real time      0.1025
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3477: real time      0.3478

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1127613E-04  (-0.1850733E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.25912E-04    rms(broyden)= 0.23353E-04
  rms(prec ) = 0.78644E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781064
  -Hartree energ DENC   =       -26.55781885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632995
  PAW double counting   =        20.27669513      -20.32167971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852608
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350250 eV

  energy without entropy =       -6.73350250  energy(sigma->0) =       -6.73350250


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




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0981: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3276: real time      0.3278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1485241E-05  (-0.3893042E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.20050E-04    rms(broyden)= 0.19909E-04
  rms(prec ) = 0.69431E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  0.7897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781064
  -Hartree energ DENC   =       -26.55776771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632011
  PAW double counting   =        20.27667821      -20.32166290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856876
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350398 eV

  energy without entropy =       -6.73350398  energy(sigma->0) =       -6.73350398


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




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1036
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3270: real time      0.3271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2460811E-05  (-0.1152426E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.11770E-04    rms(broyden)= 0.11760E-04
  rms(prec ) = 0.51434E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9702
  0.9480  2.9924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781064
  -Hartree energ DENC   =       -26.55787622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633241
  PAW double counting   =        20.27695675      -20.32194245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847399
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350644 eV

  energy without entropy =       -6.73350644  energy(sigma->0) =       -6.73350644


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




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    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      0.1021: real time      0.1021
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3292: real time      0.3293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4687588E-05  (-0.1081108E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.17270E-04    rms(broyden)= 0.17269E-04
  rms(prec ) = 0.22623E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0396
  5.4061  1.0164  2.6961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781064
  -Hartree energ DENC   =       -26.55805661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635192
  PAW double counting   =        20.27733296      -20.32232028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14831618
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351113 eV

  energy without entropy =       -6.73351113  energy(sigma->0) =       -6.73351113


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




--------------------------------------- Iteration     84(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0496
    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      0.1243: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7169028E-06  (-0.2511936E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781064
  -Hartree energ DENC   =       -26.55785894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632383
  PAW double counting   =        20.27673389      -20.32171922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848848
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351185 eV

  energy without entropy =       -6.73351185  energy(sigma->0) =       -6.73351185


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3874     alpha+bet : -0.0552

 val. band max:      -10.0742442379   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1682490708   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9059951670
 Fermi energy:        -9.9976901971

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1682      0.00000
      3       0.2081      0.00000
      4       0.9329      0.00000
      5       0.9398      0.00000
      6       1.3570      0.00000
      7       1.3670      0.00000
      8       1.3920      0.00000
      9       1.8485      0.00000
     10       2.2709      0.00000
     11       2.2756      0.00000
     12       2.6879      0.00000
     13       2.7024      0.00000
     14       2.7447      0.00000
     15       2.8484      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
 -2.341  -4.033   0.001  -0.003  -0.007
 -4.033  -6.864   0.002  -0.005  -0.014
  0.001   0.002  -0.341  -0.001  -0.002
 -0.003  -0.005  -0.001  -0.339   0.005
 -0.007  -0.014  -0.002   0.005  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.046   0.111   0.299
 -0.406   0.059   0.007  -0.016  -0.044
 -0.046   0.007   0.001  -0.002  -0.005
  0.111  -0.016  -0.002   0.004   0.012
  0.299  -0.044  -0.005   0.012   0.032


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


    CHARGE:  cpu time      0.1393: real time      0.1393
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0116: real time      0.0116
    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      12.79657    -2.36904    -0.57972    -2.36508    -0.88082     5.74921
  Hartree    10.11661     8.10179     8.33951    -0.30824    -0.11481     0.74929
  E(xc)      -5.65331    -5.84236    -5.82006    -0.02966    -0.01104     0.07209
  Local     -26.79084   -15.19857   -16.56632     1.79674     0.66916    -4.36764
  n-local    -5.76132    -5.09164    -5.17070     0.10507     0.03910    -0.25539
  augment     0.21502     0.25831     0.25316     0.00680     0.00252    -0.01651
  Kinetic    14.02357    20.08201    19.36719     0.95034     0.35390    -2.31019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.04394    -0.04975    -0.16720     0.15597     0.05801    -0.37913
  in kB      -1.67258    -0.07971    -0.26788     0.24989     0.09294    -0.60743
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =     -0.58 kB
  Total+kin.    -1.637      -0.079      -0.029       0.245       0.107      -0.699

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

  length of vectors
    10.000000000 10.000000000 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 0.674E+01   -.208E+02 0.319E+01 -.776E+01   0.410E+01 -.628E+00 0.153E+01   -.115E-04 0.175E-05 -.532E-05
   -.181E+02 0.277E+01 -.674E+01   0.208E+02 -.319E+01 0.776E+01   -.410E+01 0.628E+00 -.153E+01   0.115E-04 -.175E-05 0.532E-05
 -----------------------------------------------------------------------------------------------
   0.642E-10 -.108E-10 0.202E-10   0.000E+00 0.000E+00 0.000E+00   0.127E-10 0.433E-11 -.339E-11   -.690E-10 0.956E-11 -.267E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62895      5.05684      4.86182         1.368279     -0.209632      0.509457
      5.37105      4.94316      5.13818        -1.368279      0.209632     -0.509457
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351185 eV

  energy  without entropy=       -6.73351185  energy(sigma->0) =       -6.73351185
 d Force =-0.2390267E-05[-0.766E-03, 0.761E-03]  d Energy =-0.2027612E-05-0.363E-06
 d Force =-0.1556897E-04[ 0.116E-01,-0.116E-01]  d Ewald  =-0.1557967E-04 0.107E-07
 


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


    POTLOK:  cpu time      0.1393: 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  =        -6.733512  see above
  kinetic energy EKIN   =         0.092747
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1076.28 K)
  nose potential ES     =        -0.109529
  nose kinetic   EPS    =         0.018234
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732060 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.253 BETA=-1.293
    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      2.1286: real time      2.1304


--------------------------------------- Ionic step       85  -------------------------------------------




--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0690
    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      0.1088: real time      0.1088
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3506: real time      0.3507

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9482323E-05  (-0.2990483E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.35173E-04    rms(broyden)= 0.32726E-04
  rms(prec ) = 0.69389E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782709
  -Hartree energ DENC   =       -26.55791328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633448
  PAW double counting   =        20.27748578      -20.32247101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845113
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350165 eV

  energy without entropy =       -6.73350165  energy(sigma->0) =       -6.73350165


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




--------------------------------------- Iteration     85(   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      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3317: real time      0.3319

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1179832E-05  (-0.2146750E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.23729E-04    rms(broyden)= 0.23570E-04
  rms(prec ) = 0.58848E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4211
  2.4211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782709
  -Hartree energ DENC   =       -26.55790017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633237
  PAW double counting   =        20.27751011      -20.32249546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846320
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350283 eV

  energy without entropy =       -6.73350283  energy(sigma->0) =       -6.73350283


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




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3263: real time      0.3264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3205606E-05  (-0.4229680E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.11235E-04    rms(broyden)= 0.11216E-04
  rms(prec ) = 0.32500E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8455
  0.9692  2.7219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782709
  -Hartree energ DENC   =       -26.55795902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634054
  PAW double counting   =        20.27779894      -20.32278509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841491
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350603 eV

  energy without entropy =       -6.73350603  energy(sigma->0) =       -6.73350603


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




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0986: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3371: real time      0.3372

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1056066E-05  (-0.6604886E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.12044E-04    rms(broyden)= 0.12043E-04
  rms(prec ) = 0.24782E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3971
  6.6087  1.0018  2.5807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782709
  -Hartree energ DENC   =       -26.55794521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633806
  PAW double counting   =        20.27780509      -20.32279123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842732
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350709 eV

  energy without entropy =       -6.73350709  energy(sigma->0) =       -6.73350709


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




--------------------------------------- Iteration     85(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0509: 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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0991: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3324: real time      0.3326

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1592930E-05  (-0.5638700E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.22636E-05    rms(broyden)= 0.22635E-05
  rms(prec ) = 0.38611E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9654
  6.9605  2.6821  1.1095  1.1095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782709
  -Hartree energ DENC   =       -26.55786032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632435
  PAW double counting   =        20.27765789      -20.32264348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850064
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350868 eV

  energy without entropy =       -6.73350868  energy(sigma->0) =       -6.73350868


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




--------------------------------------- Iteration     85(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1288: real time      0.1289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9973798E-07  (-0.1130651E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782709
  -Hartree energ DENC   =       -26.55788337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632738
  PAW double counting   =        20.27768454      -20.32267029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848057
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350878 eV

  energy without entropy =       -6.73350878  energy(sigma->0) =       -6.73350878


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3850     alpha+bet : -0.0552

 val. band max:      -10.0742402830   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1664859991   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9077542838
 Fermi energy:        -9.9975974002

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1665      0.00000
      3       0.2094      0.00000
      4       0.9327      0.00000
      5       0.9348      0.00000
      6       1.3425      0.00000
      7       1.3868      0.00000
      8       1.3953      0.00000
      9       1.8662      0.00000
     10       2.2676      0.00000
     11       2.2763      0.00000
     12       2.6961      0.00000
     13       2.7054      0.00000
     14       2.7346      0.00000
     15       2.8434      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
 -2.341  -4.033   0.001  -0.002  -0.007
 -4.033  -6.864   0.002  -0.005  -0.014
  0.001   0.002  -0.341  -0.001  -0.002
 -0.002  -0.005  -0.001  -0.339   0.005
 -0.007  -0.014  -0.002   0.005  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.046   0.099   0.303
 -0.406   0.059   0.007  -0.014  -0.044
 -0.046   0.007   0.001  -0.002  -0.005
  0.099  -0.014  -0.002   0.004   0.011
  0.303  -0.044  -0.005   0.011   0.033


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0132
    STRESS:  cpu time      0.0855: real time      0.0855
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0992: real time      0.0992
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.22000    -2.35928    -1.01290    -2.42898    -0.79774     5.20822
  Hartree    10.17286     8.10309     8.28196    -0.31657    -0.10398     0.67878
  E(xc)      -5.64803    -5.84225    -5.82547    -0.03046    -0.01000     0.06531
  Local     -27.11450   -15.20603   -16.23521     1.84528     0.60604    -3.95665
  n-local    -5.78002    -5.09207    -5.15157     0.10791     0.03540    -0.23136
  augment     0.21382     0.25829     0.25445     0.00698     0.00229    -0.01496
  Kinetic    13.85441    20.07811    19.54023     0.97602     0.32052    -2.09280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.07171    -0.05040    -0.13876     0.16019     0.05253    -0.34347
  in kB      -1.71708    -0.08076    -0.22232     0.25665     0.08417    -0.55030
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -0.57 kB
  Total+kin.    -1.684      -0.080       0.064       0.252       0.099      -0.648

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

  length of vectors
    10.000000000 10.000000000 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 0.602E+01   -.211E+02 0.323E+01 -.693E+01   0.416E+01 -.637E+00 0.137E+01   -.297E-05 0.469E-06 -.950E-06
   -.183E+02 0.281E+01 -.602E+01   0.211E+02 -.323E+01 0.693E+01   -.416E+01 0.637E+00 -.137E+01   0.297E-05 -.469E-06 0.950E-06
 -----------------------------------------------------------------------------------------------
   -.165E-10 0.317E-11 -.682E-11   0.000E+00 0.000E+00 0.000E+00   -.255E-11 0.156E-11 0.490E-12   0.111E-10 -.247E-11 0.623E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62393      5.05760      4.87650         1.386843     -0.212406      0.455329
      5.37607      4.94240      5.12350        -1.386843      0.212406     -0.455329
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350878 eV

  energy  without entropy=       -6.73350878  energy(sigma->0) =       -6.73350878
 d Force =-0.3246605E-05[-0.893E-03, 0.886E-03]  d Energy =-0.3065053E-05-0.182E-06
 d Force =-0.1642232E-04[ 0.135E-01,-0.136E-01]  d Ewald  =-0.1644542E-04 0.231E-07
 


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


    POTLOK:  cpu time      0.1368: real time      0.1369


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733509  see above
  kinetic energy EKIN   =         0.105412
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1223.25 K)
  nose potential ES     =        -0.112858
  nose kinetic   EPS    =         0.008690
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732264 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.176 BETA=-1.213
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.4734: real time      2.4755


--------------------------------------- Ionic step       86  -------------------------------------------




--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3444: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4704180E-05  (-0.2442274E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.37130E-04    rms(broyden)= 0.33167E-04
  rms(prec ) = 0.38840E-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  =         9.84784355
  -Hartree energ DENC   =       -26.55791901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633418
  PAW double counting   =        20.27785747      -20.32284407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846253
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350398 eV

  energy without entropy =       -6.73350398  energy(sigma->0) =       -6.73350398


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




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    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
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2041337E-06  (-0.1034521E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784355
  -Hartree energ DENC   =       -26.55785934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632497
  PAW double counting   =        20.27768529      -20.32267126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851382
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350418 eV

  energy without entropy =       -6.73350418  energy(sigma->0) =       -6.73350418


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3909     alpha+bet : -0.0552

 val. band max:      -10.0742569107   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712339245   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9030229862
 Fermi energy:        -9.9976079072

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1712      0.00000
      3       0.2103      0.00000
      4       0.9279      0.00000
      5       0.9334      0.00000
      6       1.3205      0.00000
      7       1.3868      0.00000
      8       1.3970      0.00000
      9       1.8573      0.00000
     10       2.2642      0.00000
     11       2.2719      0.00000
     12       2.6949      0.00000
     13       2.7050      0.00000
     14       2.7300      0.00000
     15       2.8205      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
 -2.341  -4.033   0.001  -0.002  -0.007
 -4.033  -6.864   0.002  -0.004  -0.014
  0.001   0.002  -0.341  -0.001  -0.002
 -0.002  -0.004  -0.001  -0.340   0.004
 -0.007  -0.014  -0.002   0.004  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047   0.087   0.307
 -0.406   0.059   0.007  -0.013  -0.045
 -0.047   0.007   0.001  -0.001  -0.005
  0.087  -0.013  -0.001   0.003   0.010
  0.307  -0.045  -0.005   0.010   0.034


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


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0118: real time      0.0119
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.61971    -2.35009    -1.42178    -2.48921    -0.70503     4.60408
  Hartree    10.22595     8.10430     8.22764    -0.32442    -0.09189     0.60005
  E(xc)      -5.64305    -5.84213    -5.83056    -0.03121    -0.00884     0.05774
  Local     -27.42001   -15.21306   -15.92268     1.89104     0.53561    -3.49770
  n-local    -5.79768    -5.09248    -5.13351     0.11059     0.03128    -0.20453
  augment     0.21264     0.25825     0.25555     0.00715     0.00203    -0.01322
  Kinetic    13.69476    20.07442    19.70354     1.00022     0.28327    -1.85006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.09795    -0.05104    -0.11205     0.16416     0.04643    -0.30364
  in kB      -1.75911    -0.08178    -0.17953     0.26301     0.07438    -0.48649
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -0.55 kB
  Total+kin.    -1.730      -0.081       0.147       0.259       0.089      -0.584

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

  length of vectors
    10.000000000 10.000000000 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 0.526E+01   -.214E+02 0.327E+01 -.605E+01   0.421E+01 -.645E+00 0.119E+01   -.171E-05 0.724E-06 0.224E-05
   -.186E+02 0.284E+01 -.526E+01   0.214E+02 -.327E+01 0.605E+01   -.421E+01 0.645E+00 -.119E+01   0.171E-05 -.724E-06 -.224E-05
 -----------------------------------------------------------------------------------------------
   -.429E-10 -.661E-11 -.548E-11   0.000E+00 0.000E+00 0.000E+00   0.713E-11 0.299E-11 -.122E-10   -.739E-11 0.121E-10 -.503E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61925      5.05830      4.89216         1.404133     -0.214979      0.397575
      5.38075      4.94170      5.10784        -1.404133      0.214979     -0.397575
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350418 eV

  energy  without entropy=       -6.73350418  energy(sigma->0) =       -6.73350418
 d Force =-0.3485249E-05[-0.991E-03, 0.984E-03]  d Energy =-0.4599784E-05 0.111E-05
 d Force =-0.1644935E-04[ 0.150E-01,-0.151E-01]  d Ewald  =-0.1646388E-04 0.145E-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  =        -6.733504  see above
  kinetic energy EKIN   =         0.113906
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1321.82 K)
  nose potential ES     =        -0.114875
  nose kinetic   EPS    =         0.002039
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732434 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.090 BETA=-1.124
    WAVPRE:  cpu time      0.0852: real time      0.0852
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1403: real time      1.1420


--------------------------------------- Ionic step       87  -------------------------------------------




--------------------------------------- Iteration     87(   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      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1029
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3471: real time      0.3472

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4401535E-05  (-0.2150305E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.58045E-04    rms(broyden)= 0.54307E-04
  rms(prec ) = 0.63953E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785907
  -Hartree energ DENC   =       -26.55777967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631356
  PAW double counting   =        20.27650853      -20.32149393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14859356
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349958 eV

  energy without entropy =       -6.73349958  energy(sigma->0) =       -6.73349958


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0497
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1284: real time      0.1284

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2557639E-06  (-0.8012233E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785907
  -Hartree energ DENC   =       -26.55774348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630770
  PAW double counting   =        20.27643329      -20.32141845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14862438
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349983 eV

  energy without entropy =       -6.73349983  energy(sigma->0) =       -6.73349983


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3370
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3940     alpha+bet : -0.0552

 val. band max:      -10.0743121899   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738828035   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9004293863
 Fermi energy:        -9.9976867249

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1739      0.00000
      3       0.2106      0.00000
      4       0.9269      0.00000
      5       0.9323      0.00000
      6       1.3170      0.00000
      7       1.3835      0.00000
      8       1.3934      0.00000
      9       1.8469      0.00000
     10       2.2685      0.00000
     11       2.2690      0.00000
     12       2.6933      0.00000
     13       2.7023      0.00000
     14       2.7301      0.00000
     15       2.8140      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
 -2.341  -4.033   0.001  -0.002  -0.007
 -4.033  -6.864   0.002  -0.003  -0.014
  0.001   0.002  -0.341  -0.001  -0.002
 -0.002  -0.003  -0.001  -0.340   0.004
 -0.007  -0.014  -0.002   0.004  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047   0.074   0.310
 -0.406   0.059   0.007  -0.011  -0.045
 -0.047   0.007   0.001  -0.001  -0.005
  0.074  -0.011  -0.001   0.002   0.008
  0.310  -0.045  -0.005   0.008   0.034


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0966: 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      13.97729    -2.34189    -1.78753    -2.54300    -0.60508     3.95236
  Hartree    10.27347     8.10541     8.17907    -0.33143    -0.07887     0.51512
  E(xc)      -5.63858    -5.84201    -5.83509    -0.03189    -0.00759     0.04958
  Local     -27.69336   -15.21934   -15.64311     1.93191     0.45968    -3.00261
  n-local    -5.81349    -5.09286    -5.11737     0.11298     0.02685    -0.17559
  augment     0.21159     0.25823     0.25659     0.00731     0.00174    -0.01136
  Kinetic    13.55196    20.07120    19.84968     1.02184     0.24312    -1.58821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.12138    -0.05153    -0.08802     0.16772     0.03983    -0.26071
  in kB      -1.79665    -0.08256    -0.14103     0.26872     0.06382    -0.41770
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -0.55 kB
  Total+kin.    -1.774      -0.082       0.210       0.265       0.077      -0.507

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.188E+02 -.287E+01 0.447E+01   -.216E+02 0.331E+01 -.514E+01   0.426E+01 -.651E+00 0.101E+01   -.332E-04 0.599E-05 -.469E-05
   -.188E+02 0.287E+01 -.447E+01   0.216E+02 -.331E+01 0.514E+01   -.426E+01 0.651E+00 -.101E+01   0.332E-04 -.599E-05 0.469E-05
 -----------------------------------------------------------------------------------------------
   0.192E-10 0.822E-11 -.639E-11   0.000E+00 0.000E+00 0.000E+00   -.728E-13 0.138E-11 0.972E-11   -.276E-10 -.353E-11 0.550E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61511      5.05892      4.90842         1.419481     -0.217245      0.337696
      5.38489      4.94108      5.09158        -1.419481      0.217245     -0.337696
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349983 eV

  energy  without entropy=       -6.73349983  energy(sigma->0) =       -6.73349983
 d Force =-0.2188156E-05[-0.104E-02, 0.104E-02]  d Energy =-0.4349905E-05 0.216E-05
 d Force =-0.1549570E-04[ 0.158E-01,-0.158E-01]  d Ewald  =-0.1551990E-04 0.242E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1367: real time      0.1367


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733500  see above
  kinetic energy EKIN   =         0.116417
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1350.96 K)
  nose potential ES     =        -0.115444
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732488 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.033
    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      1.1371: real time      1.1386


--------------------------------------- Ionic step       88  -------------------------------------------




--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1027: real time      0.1027
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3473: real time      0.3474

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2051596E-05  (-0.1869823E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.48606E-04    rms(broyden)= 0.44108E-04
  rms(prec ) = 0.54662E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787270
  -Hartree energ DENC   =       -26.55784792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632145
  PAW double counting   =        20.27507838      -20.32006404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854452
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349752 eV

  energy without entropy =       -6.73349752  energy(sigma->0) =       -6.73349752


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2019856E-06  (-0.2710859E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787270
  -Hartree energ DENC   =       -26.55787183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632503
  PAW double counting   =        20.27511435      -20.32010010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852430
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349773 eV

  energy without entropy =       -6.73349773  energy(sigma->0) =       -6.73349773


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3944     alpha+bet : -0.0552

 val. band max:      -10.0742621502   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1740826389   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9001795114
 Fermi energy:        -9.9976700872

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1741      0.00000
      3       0.2105      0.00000
      4       0.9307      0.00000
      5       0.9319      0.00000
      6       1.3285      0.00000
      7       1.3708      0.00000
      8       1.3940      0.00000
      9       1.8349      0.00000
     10       2.2633      0.00000
     11       2.2782      0.00000
     12       2.6917      0.00000
     13       2.7002      0.00000
     14       2.7353      0.00000
     15       2.8181      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
 -2.341  -4.033   0.001  -0.001  -0.007
 -4.033  -6.864   0.002  -0.003  -0.015
  0.001   0.002  -0.341  -0.000  -0.002
 -0.001  -0.003  -0.000  -0.340   0.003
 -0.007  -0.015  -0.002   0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048   0.061   0.313
 -0.406   0.059   0.007  -0.009  -0.046
 -0.048   0.007   0.001  -0.001  -0.005
  0.061  -0.009  -0.001   0.001   0.007
  0.313  -0.046  -0.005   0.007   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1364
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0971: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.27830    -2.33503    -2.09540    -2.58818    -0.50130     3.27520
  Hartree    10.31345     8.10631     8.13816    -0.33732    -0.06534     0.42687
  E(xc)      -5.63484    -5.84194    -5.83895    -0.03245    -0.00629     0.04108
  Local     -27.92345   -15.22459   -15.40777     1.96623     0.38083    -2.48818
  n-local    -5.82678    -5.09317    -5.10376     0.11499     0.02224    -0.14551
  augment     0.21070     0.25821     0.25749     0.00743     0.00144    -0.00942
  Kinetic    13.43169    20.06843    19.97266     1.04000     0.20142    -1.31611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.14119    -0.05203    -0.06783     0.17070     0.03300    -0.21606
  in kB      -1.82839    -0.08336    -0.10868     0.27349     0.05287    -0.34617
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -0.55 kB
  Total+kin.    -1.813      -0.083       0.247       0.271       0.064      -0.421

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.189E+02 -.290E+01 0.367E+01   -.218E+02 0.334E+01 -.422E+01   0.429E+01 -.657E+00 0.832E+00   -.276E-05 0.143E-05 0.460E-07
   -.189E+02 0.290E+01 -.367E+01   0.218E+02 -.334E+01 0.422E+01   -.429E+01 0.657E+00 -.832E+00   0.276E-05 -.143E-05 -.459E-07
 -----------------------------------------------------------------------------------------------
   -.347E-10 -.910E-11 -.910E-10   0.000E+00 0.000E+00 0.000E+00   0.255E-11 -.337E-11 -.184E-10   -.101E-10 0.264E-11 0.872E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61166      5.05944      4.92479         1.432218     -0.219134      0.277381
      5.38834      4.94056      5.07521        -1.432218      0.219134     -0.277381
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349773 eV

  energy  without entropy=       -6.73349773  energy(sigma->0) =       -6.73349773
 d Force =-0.5293798E-06[-0.103E-02, 0.103E-02]  d Energy =-0.2105374E-05 0.158E-05
 d Force =-0.1361704E-04[ 0.157E-01,-0.157E-01]  d Ewald  =-0.1362947E-04 0.124E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733498  see above
  kinetic energy EKIN   =         0.112364
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1303.93 K)
  nose potential ES     =        -0.114521
  nose kinetic   EPS    =         0.003257
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732397 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.918 BETA=-0.948
    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      1.1352: real time      1.1368


--------------------------------------- Ionic step       89  -------------------------------------------




--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    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      0.1048: real time      0.1048
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3499: real time      0.3500

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1484439E-05  (-0.1529963E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.22437E-04    rms(broyden)= 0.10951E-04
  rms(prec ) = 0.17975E-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  =         9.84788380
  -Hartree energ DENC   =       -26.55804064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634760
  PAW double counting   =        20.27385834      -20.31884469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838687
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349604 eV

  energy without entropy =       -6.73349604  energy(sigma->0) =       -6.73349604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5049939E-06  (-0.2830099E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788380
  -Hartree energ DENC   =       -26.55800848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634283
  PAW double counting   =        20.27383515      -20.31882135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841493
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349655 eV

  energy without entropy =       -6.73349655  energy(sigma->0) =       -6.73349655


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3918     alpha+bet : -0.0552

 val. band max:      -10.0742074638   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1715959277   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9026115361
 Fermi energy:        -9.9976920687

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1716      0.00000
      3       0.2097      0.00000
      4       0.9317      0.00000
      5       0.9364      0.00000
      6       1.3495      0.00000
      7       1.3635      0.00000
      8       1.3888      0.00000
      9       1.8374      0.00000
     10       2.2622      0.00000
     11       2.2760      0.00000
     12       2.6858      0.00000
     13       2.7011      0.00000
     14       2.7447      0.00000
     15       2.8414      0.00000
     16       2.8580      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.001  -0.007
 -4.033  -6.864   0.002  -0.002  -0.015
  0.001   0.002  -0.341  -0.000  -0.002
 -0.001  -0.002  -0.000  -0.341   0.002
 -0.007  -0.015  -0.002   0.002  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048   0.048   0.315
 -0.406   0.059   0.007  -0.007  -0.046
 -0.048   0.007   0.001  -0.001  -0.005
  0.048  -0.007  -0.001   0.001   0.005
  0.315  -0.046  -0.005   0.005   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1330: real time      0.1331
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0971: 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      14.51517    -2.32966    -2.33762    -2.62362    -0.39750     2.59762
  Hartree    10.34492     8.10702     8.10596    -0.34193    -0.05181     0.33855
  E(xc)      -5.63190    -5.84190    -5.84200    -0.03290    -0.00498     0.03258
  Local     -28.10450   -15.22869   -15.22260     1.99315     0.30197    -1.97340
  n-local    -5.83724    -5.09340    -5.09305     0.11656     0.01763    -0.11540
  augment     0.21000     0.25820     0.25822     0.00753     0.00114    -0.00746
  Kinetic    13.33700    20.06625    20.06944     1.05424     0.15971    -1.04380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.15681    -0.05244    -0.05192     0.17303     0.02616    -0.17132
  in kB      -1.85341    -0.08402    -0.08318     0.27723     0.04191    -0.27449
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -0.56 kB
  Total+kin.    -1.844      -0.084       0.256       0.276       0.050      -0.332

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.191E+02 -.292E+01 0.289E+01   -.219E+02 0.336E+01 -.333E+01   0.432E+01 -.662E+00 0.655E+00   0.249E-04 -.354E-05 -.375E-07
   -.191E+02 0.292E+01 -.289E+01   0.219E+02 -.336E+01 0.333E+01   -.432E+01 0.662E+00 -.655E+00   -.249E-04 0.354E-05 0.375E-07
 -----------------------------------------------------------------------------------------------
   0.167E-09 0.161E-11 0.700E-10   0.000E+00 0.000E+00 0.000E+00   0.741E-11 0.577E-11 0.288E-10   -.180E-09 -.190E-10 -.195E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60896      5.05983      4.94076         1.442158     -0.220597      0.218415
      5.39104      4.94017      5.05924        -1.442158      0.220597     -0.218415
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349655 eV

  energy  without entropy=       -6.73349655  energy(sigma->0) =       -6.73349655
 d Force =-0.1022214E-05[-0.970E-03, 0.968E-03]  d Energy =-0.1181431E-05 0.159E-06
 d Force =-0.1108386E-04[ 0.147E-01,-0.147E-01]  d Ewald  =-0.1109339E-04 0.953E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733497  see above
  kinetic energy EKIN   =         0.102672
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1191.46 K)
  nose potential ES     =        -0.112174
  nose kinetic   EPS    =         0.010789
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732210 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.843 BETA=-0.873
    WAVPRE:  cpu time      0.0836: real time      0.0837
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1354: real time      1.1372


--------------------------------------- Ionic step       90  -------------------------------------------




--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    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      0.1025: real time      0.1025
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3424: real time      0.3425

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2273555E-05  (-0.1046310E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.46835E-04    rms(broyden)= 0.43879E-04
  rms(prec ) = 0.48295E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789209
  -Hartree energ DENC   =       -26.55794891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633308
  PAW double counting   =        20.27274376      -20.31772935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847087
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349377 eV

  energy without entropy =       -6.73349377  energy(sigma->0) =       -6.73349377


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0497
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1329: real time      0.1329

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2707072E-06  (-0.3688413E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789209
  -Hartree energ DENC   =       -26.55794871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633314
  PAW double counting   =        20.27272753      -20.31771328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847124
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349404 eV

  energy without entropy =       -6.73349404  energy(sigma->0) =       -6.73349404


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3930     alpha+bet : -0.0552

 val. band max:      -10.0742356176   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1727889263   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9014466914
 Fermi energy:        -9.9977182780

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1728      0.00000
      3       0.2089      0.00000
      4       0.9319      0.00000
      5       0.9362      0.00000
      6       1.3489      0.00000
      7       1.3622      0.00000
      8       1.3837      0.00000
      9       1.8498      0.00000
     10       2.2554      0.00000
     11       2.2635      0.00000
     12       2.6900      0.00000
     13       2.7008      0.00000
     14       2.7417      0.00000
     15       2.8331      0.00000
     16       2.8583      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.001  -0.007
 -4.033  -6.864   0.002  -0.002  -0.015
  0.001   0.002  -0.341  -0.000  -0.002
 -0.001  -0.002  -0.000  -0.341   0.002
 -0.007  -0.015  -0.002   0.002  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048   0.036   0.317
 -0.406   0.059   0.007  -0.005  -0.046
 -0.048   0.007   0.001  -0.001  -0.005
  0.036  -0.005  -0.001   0.000   0.004
  0.317  -0.046  -0.005   0.004   0.036


------------------------ 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      0.0133: real time      0.0133
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.68789    -2.32578    -2.51422    -2.64934    -0.29725     1.94293
  Hartree    10.36787     8.10754     8.08250    -0.34529    -0.03874     0.25323
  E(xc)      -5.62975    -5.84184    -5.84418    -0.03322    -0.00373     0.02438
  Local     -28.23654   -15.23166   -15.08761     2.01269     0.22582    -1.47605
  n-local    -5.84487    -5.09358    -5.08525     0.11770     0.01318    -0.08632
  augment     0.20950     0.25818     0.25868     0.00761     0.00085    -0.00558
  Kinetic    13.26802    20.06472    20.14001     1.06458     0.11943    -0.78075
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.16814    -0.05268    -0.04034     0.17473     0.01956    -0.12816
  in kB      -1.87156    -0.08440    -0.06463     0.27996     0.03134    -0.20534
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -0.57 kB
  Total+kin.    -1.866      -0.084       0.240       0.279       0.037      -0.245

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 0.215E+01   -.221E+02 0.337E+01 -.247E+01   0.435E+01 -.665E+00 0.487E+00   0.105E-05 -.676E-06 -.494E-06
   -.192E+02 0.293E+01 -.215E+01   0.221E+02 -.337E+01 0.247E+01   -.435E+01 0.665E+00 -.487E+00   -.105E-05 0.676E-06 0.494E-06
 -----------------------------------------------------------------------------------------------
   -.181E-10 0.365E-10 -.432E-10   0.000E+00 0.000E+00 0.000E+00   0.226E-11 0.163E-10 -.521E-11   -.574E-11 -.569E-10 0.143E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60701      5.06012      4.95591         1.449405     -0.221635      0.162553
      5.39299      4.93988      5.04409        -1.449405      0.221635     -0.162553
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349404 eV

  energy  without entropy=       -6.73349404  energy(sigma->0) =       -6.73349404
 d Force =-0.1816823E-05[-0.863E-03, 0.859E-03]  d Energy =-0.2507842E-05 0.691E-06
 d Force =-0.8287950E-05[ 0.131E-01,-0.131E-01]  d Ewald  =-0.8294281E-05 0.633E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1386: real time      0.1386


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733494  see above
  kinetic energy EKIN   =         0.089346
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1036.81 K)
  nose potential ES     =        -0.108562
  nose kinetic   EPS    =         0.020700
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732010 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0033
 Prediction of Wavefunctions ALPHA= 1.781 BETA=-0.811
    WAVPRE:  cpu time      0.0856: real time      0.0856
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1425: real time      1.1466


--------------------------------------- Ionic step       91  -------------------------------------------




--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    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      0.1078: real time      0.1078
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3523: real time      0.3524

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2162504E-05  (-0.6846881E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.22081E-04    rms(broyden)= 0.17187E-04
  rms(prec ) = 0.28199E-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  =         9.84789770
  -Hartree energ DENC   =       -26.55788013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632485
  PAW double counting   =        20.27202809      -20.31701410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853443
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349160 eV

  energy without entropy =       -6.73349160  energy(sigma->0) =       -6.73349160


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2977602E-06  (-0.1945786E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789770
  -Hartree energ DENC   =       -26.55787923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632457
  PAW double counting   =        20.27203376      -20.31701967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853545
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349190 eV

  energy without entropy =       -6.73349190  energy(sigma->0) =       -6.73349190


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3929     alpha+bet : -0.0552

 val. band max:      -10.0742677261   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1739956656   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9002720605
 Fermi energy:        -9.9977255118

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1740      0.00000
      3       0.2088      0.00000
      4       0.9309      0.00000
      5       0.9320      0.00000
      6       1.3430      0.00000
      7       1.3689      0.00000
      8       1.3844      0.00000
      9       1.8634      0.00000
     10       2.2450      0.00000
     11       2.2642      0.00000
     12       2.6981      0.00000
     13       2.6986      0.00000
     14       2.7319      0.00000
     15       2.8385      0.00000
     16       2.8624      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.001  -0.007
 -4.033  -6.864   0.002  -0.001  -0.015
  0.001   0.002  -0.341  -0.000  -0.002
 -0.001  -0.001  -0.000  -0.341   0.001
 -0.007  -0.015  -0.002   0.001  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.049   0.024   0.318
 -0.406   0.059   0.007  -0.004  -0.046
 -0.049   0.007   0.001  -0.000  -0.006
  0.024  -0.004  -0.000   0.000   0.003
  0.318  -0.046  -0.006   0.003   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1403: real time      0.1404
    FORLOC:  cpu time      0.0116: 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      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.80269    -2.32325    -2.63154    -2.66630    -0.20332     1.32919
  Hartree    10.38312     8.10787     8.06691    -0.34750    -0.02650     0.17324
  E(xc)      -5.62830    -5.84180    -5.84564    -0.03343    -0.00255     0.01667
  Local     -28.32429   -15.23360   -14.99793     2.02558     0.15446    -1.00979
  n-local    -5.84995    -5.09370    -5.08006     0.11846     0.00902    -0.05905
  augment     0.20916     0.25818     0.25900     0.00766     0.00058    -0.00382
  Kinetic    13.22216    20.06372    20.18688     1.07139     0.08169    -0.53413
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.17566    -0.05283    -0.03264     0.17586     0.01338    -0.08769
  in kB      -1.88362    -0.08464    -0.05229     0.28176     0.02143    -0.14049
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =     -0.59 kB
  Total+kin.    -1.881      -0.085       0.209       0.281       0.025      -0.165

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.192E+02 -.294E+01 0.147E+01   -.221E+02 0.339E+01 -.169E+01   0.436E+01 -.667E+00 0.332E+00   -.133E-04 0.113E-05 0.483E-05
   -.192E+02 0.294E+01 -.147E+01   0.221E+02 -.339E+01 0.169E+01   -.436E+01 0.667E+00 -.332E+00   0.133E-04 -.113E-05 -.483E-05
 -----------------------------------------------------------------------------------------------
   -.128E-09 -.340E-10 -.362E-10   0.000E+00 0.000E+00 0.000E+00   -.268E-10 -.283E-11 -.158E-10   0.153E-09 0.831E-10 -.703E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60572      5.06031      4.96994         1.454191     -0.222310      0.110881
      5.39428      4.93969      5.03006        -1.454191      0.222310     -0.110881
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349190 eV

  energy  without entropy=       -6.73349190  energy(sigma->0) =       -6.73349190
 d Force =-0.7515468E-06[-0.732E-03, 0.730E-03]  d Energy =-0.2135451E-05 0.138E-05
 d Force =-0.5604576E-05[ 0.111E-01,-0.111E-01]  d Ewald  =-0.5608209E-05 0.363E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1394: real time      0.1394


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733492  see above
  kinetic energy EKIN   =         0.074660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  866.39 K)
  nose potential ES     =        -0.103902
  nose kinetic   EPS    =         0.030869
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731866 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.732 BETA=-0.763
    WAVPRE:  cpu time      0.0840: real time      0.0840
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1478: real time      1.1494


--------------------------------------- Ionic step       92  -------------------------------------------




--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0694
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0302: real time      0.0302
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1062: real time      0.1062
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3504: real time      0.3505

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7639600E-06  (-0.3169755E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.21904E-04    rms(broyden)= 0.19114E-04
  rms(prec ) = 0.25524E-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  =         9.84790099
  -Hartree energ DENC   =       -26.55788343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632660
  PAW double counting   =        20.27181731      -20.31680326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853701
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349237 eV

  energy without entropy =       -6.73349237  energy(sigma->0) =       -6.73349237


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2124469E-06  (-0.3084878E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790099
  -Hartree energ DENC   =       -26.55785066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632123
  PAW double counting   =        20.27172959      -20.31671533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856483
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349258 eV

  energy without entropy =       -6.73349258  energy(sigma->0) =       -6.73349258


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3901     alpha+bet : -0.0552

 val. band max:      -10.0742824146   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717183037   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9025641109
 Fermi energy:        -9.9977109011

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1717      0.00000
      3       0.2091      0.00000
      4       0.9304      0.00000
      5       0.9317      0.00000
      6       1.3380      0.00000
      7       1.3832      0.00000
      8       1.3878      0.00000
      9       1.8643      0.00000
     10       2.2545      0.00000
     11       2.2685      0.00000
     12       2.6953      0.00000
     13       2.7004      0.00000
     14       2.7324      0.00000
     15       2.8449      0.00000
     16       2.8674      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.000  -0.007
 -4.033  -6.864   0.002  -0.001  -0.015
  0.001   0.002  -0.341  -0.000  -0.002
 -0.000  -0.001  -0.000  -0.341   0.001
 -0.007  -0.015  -0.002   0.001  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.049   0.014   0.318
 -0.406   0.059   0.007  -0.002  -0.046
 -0.049   0.007   0.001  -0.000  -0.006
  0.014  -0.002  -0.000   0.000   0.002
  0.318  -0.046  -0.006   0.002   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1450: real time      0.1451
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0846: real time      0.0846
    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      14.86934    -2.32182    -2.69962    -2.67599    -0.11740     0.76764
  Hartree    10.39198     8.10806     8.05787    -0.34876    -0.01530     0.10005
  E(xc)      -5.62747    -5.84178    -5.84648    -0.03356    -0.00147     0.00963
  Local     -28.37525   -15.23470   -14.94589     2.03294     0.08919    -0.58318
  n-local    -5.85289    -5.09376    -5.07706     0.11889     0.00521    -0.03411
  augment     0.20897     0.25817     0.25921     0.00769     0.00034    -0.00221
  Kinetic    13.19553    20.06315    20.21409     1.07529     0.04717    -0.30847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.18004    -0.05293    -0.02814     0.17650     0.00773    -0.05064
  in kB      -1.89063    -0.08480    -0.04509     0.28278     0.01238    -0.08114
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =     -0.60 kB
  Total+kin.    -1.890      -0.085       0.170       0.283       0.014      -0.094

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.193E+02 -.295E+01 0.845E+00   -.222E+02 0.339E+01 -.973E+00   0.437E+01 -.668E+00 0.192E+00   -.164E-04 0.195E-05 0.402E-06
   -.193E+02 0.295E+01 -.845E+00   0.222E+02 -.339E+01 0.973E+00   -.437E+01 0.668E+00 -.192E+00   0.164E-04 -.195E-05 -.402E-06
 -----------------------------------------------------------------------------------------------
   0.858E-10 0.524E-10 0.174E-10   0.000E+00 0.000E+00 0.000E+00   0.126E-10 0.149E-10 0.357E-11   -.816E-10 -.107E-09 0.153E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60497      5.06041      4.98267         1.456940     -0.222698      0.063968
      5.39503      4.93959      5.01733        -1.456940      0.222698     -0.063968
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349258 eV

  energy  without entropy=       -6.73349258  energy(sigma->0) =       -6.73349258
 d Force = 0.6998711E-06[-0.599E-03, 0.600E-03]  d Energy = 0.6786467E-06 0.212E-07
 d Force =-0.3290137E-05[ 0.913E-02,-0.914E-02]  d Ewald  =-0.3291882E-05 0.175E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1397: real time      0.1398


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733493  see above
  kinetic energy EKIN   =         0.060462
  kin. lattice  EKIN_LAT=         0.000000  (temperature  701.63 K)
  nose potential ES     =        -0.098436
  nose kinetic   EPS    =         0.039666
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731800 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.697 BETA=-0.728
    WAVPRE:  cpu time      0.0902: real time      0.0902
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      1.1585: real time      1.1602


--------------------------------------- Ionic step       93  -------------------------------------------




--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0358: real time      0.0358
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1123: real time      0.1123
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3627: real time      0.3629

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1228380E-05  (-0.1581586E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.28177E-04    rms(broyden)= 0.27037E-04
  rms(prec ) = 0.30099E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790245
  -Hartree energ DENC   =       -26.55784034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631958
  PAW double counting   =        20.27157997      -20.31656566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14857601
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349360 eV

  energy without entropy =       -6.73349360  energy(sigma->0) =       -6.73349360


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1295: real time      0.1295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1493558E-06  (-0.1081876E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790245
  -Hartree energ DENC   =       -26.55787494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632427
  PAW double counting   =        20.27160436      -20.31659023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854608
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349375 eV

  energy without entropy =       -6.73349375  energy(sigma->0) =       -6.73349375


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3887     alpha+bet : -0.0552

 val. band max:      -10.0742730414   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699238984   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9043491430
 Fermi energy:        -9.9976201124

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1699      0.00000
      3       0.2098      0.00000
      4       0.9293      0.00000
      5       0.9331      0.00000
      6       1.3255      0.00000
      7       1.3879      0.00000
      8       1.4006      0.00000
      9       1.8585      0.00000
     10       2.2697      0.00000
     11       2.2747      0.00000
     12       2.6946      0.00000
     13       2.7020      0.00000
     14       2.7339      0.00000
     15       2.8284      0.00000
     16       2.8812      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001  -0.000  -0.007
 -4.033  -6.864   0.002  -0.000  -0.015
  0.001   0.002  -0.341  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.341   0.000
 -0.007  -0.015  -0.002   0.000  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.049   0.005   0.319
 -0.406   0.059   0.007  -0.001  -0.046
 -0.049   0.007   0.001  -0.000  -0.006
  0.005  -0.001  -0.000   0.000   0.001
  0.319  -0.046  -0.006   0.001   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1393: real time      0.1393
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0132
    STRESS:  cpu time      0.0846: 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      14.89868    -2.32125    -2.72952    -2.68007    -0.04024     0.26312
  Hartree    10.39588     8.10814     8.05390    -0.34929    -0.00525     0.03430
  E(xc)      -5.62710    -5.84177    -5.84686    -0.03361    -0.00051     0.00331
  Local     -28.39767   -15.23513   -14.92304     2.03604     0.03057    -0.19990
  n-local    -5.85419    -5.09379    -5.07573     0.11907     0.00178    -0.01169
  augment     0.20888     0.25817     0.25933     0.00770     0.00011    -0.00076
  Kinetic    13.18381    20.06293    20.22604     1.07693     0.01617    -0.10575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.18198    -0.05297    -0.02615     0.17677     0.00265    -0.01738
  in kB      -1.89374    -0.08486    -0.04189     0.28321     0.00424    -0.02785
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -0.62 kB
  Total+kin.    -1.894      -0.085       0.131       0.283       0.005      -0.033

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.193E+02 -.295E+01 0.289E+00   -.222E+02 0.339E+01 -.333E+00   0.437E+01 -.668E+00 0.657E-01   -.827E-05 0.124E-05 0.691E-06
   -.193E+02 0.295E+01 -.289E+00   0.222E+02 -.339E+01 0.333E+00   -.437E+01 0.668E+00 -.657E-01   0.827E-05 -.124E-05 -.691E-06
 -----------------------------------------------------------------------------------------------
   -.745E-11 0.612E-10 -.353E-11   0.000E+00 0.000E+00 0.000E+00   0.513E-11 0.143E-10 -.880E-11   -.626E-11 -.602E-10 -.711E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60464      5.06045      4.99406         1.458160     -0.222860      0.021932
      5.39536      4.93955      5.00594        -1.458160      0.222860     -0.021932
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349375 eV

  energy  without entropy=       -6.73349375  energy(sigma->0) =       -6.73349375
 d Force = 0.1088903E-05[-0.478E-03, 0.480E-03]  d Energy = 0.1165289E-05-0.764E-07
 d Force =-0.1456986E-05[ 0.729E-02,-0.730E-02]  d Ewald  =-0.1457603E-05 0.617E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1411: real time      0.1411


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733494  see above
  kinetic energy EKIN   =         0.047880
  kin. lattice  EKIN_LAT=         0.000000  (temperature  555.63 K)
  nose potential ES     =        -0.092397
  nose kinetic   EPS    =         0.046211
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731799 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.673 BETA=-0.704
    WAVPRE:  cpu time      0.0950: real time      0.0950
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0114: real time      0.0114
     LOOP+:  cpu time      1.1791: real time      1.1809


--------------------------------------- Ionic step       94  -------------------------------------------




--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0696
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0306: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1086: real time      0.1086
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3537: real time      0.3538

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3261258E-06  (-0.8176575E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.79962E-05    rms(broyden)= 0.57722E-05
  rms(prec ) = 0.13378E-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  =         9.84790255
  -Hartree energ DENC   =       -26.55796392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633610
  PAW double counting   =        20.27157364      -20.31655989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846818
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349327 eV

  energy without entropy =       -6.73349327  energy(sigma->0) =       -6.73349327


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1887585E-06  (-0.6503242E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790255
  -Hartree energ DENC   =       -26.55794294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633296
  PAW double counting   =        20.27157410      -20.31656019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848637
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349346 eV

  energy without entropy =       -6.73349346  energy(sigma->0) =       -6.73349346


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3915     alpha+bet : -0.0552

 val. band max:      -10.0742431851   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714772660   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9027659191
 Fermi energy:        -9.9976459659

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1715      0.00000
      3       0.2107      0.00000
      4       0.9317      0.00000
      5       0.9322      0.00000
      6       1.3346      0.00000
      7       1.3711      0.00000
      8       1.3969      0.00000
      9       1.8412      0.00000
     10       2.2653      0.00000
     11       2.2820      0.00000
     12       2.6961      0.00000
     13       2.6997      0.00000
     14       2.7366      0.00000
     15       2.8235      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
 -2.341  -4.033   0.001   0.000  -0.007
 -4.033  -6.864   0.002   0.000  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.000   0.000   0.000  -0.341  -0.000
 -0.007  -0.015  -0.002  -0.000  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.049  -0.003   0.319
 -0.406   0.059   0.007   0.000  -0.046
 -0.049   0.007   0.001   0.000  -0.006
 -0.003   0.000   0.000   0.000  -0.000
  0.319  -0.046  -0.006  -0.000   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1431: real time      0.1432
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0851: real time      0.0851
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.90075    -2.32131    -2.73154    -2.68006     0.02821    -0.18448
  Hartree    10.39615     8.10813     8.05363    -0.34929     0.00368    -0.02404
  E(xc)      -5.62709    -5.84178    -5.84690    -0.03361     0.00035    -0.00231
  Local     -28.39924   -15.23509   -14.92149     2.03603    -0.02143     0.14015
  n-local    -5.85428    -5.09379    -5.07564     0.11907    -0.00125     0.00820
  augment     0.20887     0.25817     0.25934     0.00770    -0.00008     0.00054
  Kinetic    13.18298    20.06293    20.22682     1.07693    -0.01133     0.07413
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.18212    -0.05299    -0.02605     0.17676    -0.00185     0.01217
  in kB      -1.89396    -0.08490    -0.04173     0.28320    -0.00297     0.01950
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -0.63 kB
  Total+kin.    -1.894      -0.085       0.094       0.283      -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
 -----------------------------------------------------------------------------------------------
   0.193E+02 -.295E+01 -.203E+00   -.222E+02 0.339E+01 0.234E+00   0.437E+01 -.668E+00 -.460E-01   0.114E-04 -.124E-05 0.802E-06
   -.193E+02 0.295E+01 0.203E+00   0.222E+02 -.339E+01 -.234E+00   -.437E+01 0.668E+00 0.460E-01   -.114E-04 0.124E-05 -.802E-06
 -----------------------------------------------------------------------------------------------
   -.304E-11 -.481E-10 0.107E-10   0.000E+00 0.000E+00 0.000E+00   0.388E-12 -.162E-10 -.140E-11   0.130E-10 0.587E-10 -.271E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60462      5.06045      5.00416         1.458236     -0.222845     -0.015357
      5.39538      4.93955      4.99584        -1.458236      0.222845      0.015357
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349346 eV

  energy  without entropy=       -6.73349346  energy(sigma->0) =       -6.73349346
 d Force = 0.3177828E-06[-0.376E-03, 0.377E-03]  d Energy =-0.2867232E-06 0.605E-06
 d Force =-0.1042009E-06[ 0.572E-02,-0.572E-02]  d Ewald  =-0.1042333E-06 0.324E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1361: real time      0.1361


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733493  see above
  kinetic energy EKIN   =         0.037375
  kin. lattice  EKIN_LAT=         0.000000  (temperature  433.72 K)
  nose potential ES     =        -0.085993
  nose kinetic   EPS    =         0.050275
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731836 eV

  maximum distance moved by ions :      0.89E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.659 BETA=-0.689
    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      1.1500: real time      1.1515


--------------------------------------- Ionic step       95  -------------------------------------------




--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    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      0.1015: real time      0.1015
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3443

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9728551E-06  (-0.4399889E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.93855E-05    rms(broyden)= 0.86529E-05
  rms(prec ) = 0.19701E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790172
  -Hartree energ DENC   =       -26.55792222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632962
  PAW double counting   =        20.27166938      -20.31665510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850212
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349230 eV

  energy without entropy =       -6.73349230  energy(sigma->0) =       -6.73349230


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0479: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1241: real time      0.1244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2584648E-06  (-0.7438459E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790172
  -Hartree energ DENC   =       -26.55791689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632881
  PAW double counting   =        20.27166151      -20.31664728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850686
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349256 eV

  energy without entropy =       -6.73349256  energy(sigma->0) =       -6.73349256


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3927     alpha+bet : -0.0552

 val. band max:      -10.0742534304   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722495275   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9020039029
 Fermi energy:        -9.9976647952

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1722      0.00000
      3       0.2114      0.00000
      4       0.9314      0.00000
      5       0.9318      0.00000
      6       1.3368      0.00000
      7       1.3698      0.00000
      8       1.3913      0.00000
      9       1.8387      0.00000
     10       2.2601      0.00000
     11       2.2799      0.00000
     12       2.6957      0.00000
     13       2.7002      0.00000
     14       2.7360      0.00000
     15       2.8262      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
 -2.341  -4.033   0.001   0.000  -0.007
 -4.033  -6.864   0.002   0.000  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.000   0.000   0.000  -0.341  -0.001
 -0.007  -0.015  -0.002  -0.001  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.049  -0.011   0.318
 -0.406   0.059   0.007   0.002  -0.046
 -0.049   0.007   0.001   0.000  -0.006
 -0.011   0.002   0.000   0.000  -0.001
  0.318  -0.046  -0.006  -0.001   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0856: real time      0.0856
    FORHAR:  cpu time      0.0119: real time      0.0119
    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      14.88396    -2.32178    -2.71427    -2.67723     0.08844    -0.57848
  Hartree    10.39392     8.10807     8.05593    -0.34892     0.01153    -0.07539
  E(xc)      -5.62729    -5.84178    -5.84668    -0.03357     0.00111    -0.00725
  Local     -28.38641   -15.23473   -14.93470     2.03388    -0.06719     0.43947
  n-local    -5.85354    -5.09377    -5.07641     0.11894    -0.00392     0.02570
  augment     0.20892     0.25817     0.25926     0.00769    -0.00025     0.00167
  Kinetic    13.18971    20.06313    20.21992     1.07579    -0.03553     0.23244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.18099    -0.05294    -0.02719     0.17658    -0.00582     0.03816
  in kB      -1.89216    -0.08482    -0.04357     0.28291    -0.00932     0.06114
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.64 kB
  Total+kin.    -1.892      -0.085       0.061       0.283      -0.010       0.063

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.193E+02 -.295E+01 -.637E+00   -.222E+02 0.339E+01 0.733E+00   0.437E+01 -.668E+00 -.144E+00   0.348E-05 0.174E-06 -.449E-06
   -.193E+02 0.295E+01 0.637E+00   0.222E+02 -.339E+01 -.733E+00   -.437E+01 0.668E+00 0.144E+00   -.348E-05 -.174E-06 0.449E-06
 -----------------------------------------------------------------------------------------------
   -.456E-10 0.242E-10 -.993E-11   0.000E+00 0.000E+00 0.000E+00   -.154E-10 0.345E-11 -.103E-10   0.301E-10 -.219E-10 -.107E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60480      5.06041      5.01305         1.457556     -0.222713     -0.048169
      5.39520      4.93959      4.98695        -1.457556      0.222713      0.048169
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349256 eV

  energy  without entropy=       -6.73349256  energy(sigma->0) =       -6.73349256
 d Force =-0.3119124E-06[-0.292E-03, 0.292E-03]  d Energy =-0.9031488E-06 0.591E-06
 d Force = 0.8332119E-06[ 0.444E-02,-0.444E-02]  d Ewald  = 0.8334270E-06-0.215E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1430: 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  =        -6.733493  see above
  kinetic energy EKIN   =         0.028952
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.97 K)
  nose potential ES     =        -0.079397
  nose kinetic   EPS    =         0.052049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731889 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.652 BETA=-0.682
    WAVPRE:  cpu time      0.0902: real time      0.0902
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0103: real time      0.0103
     LOOP+:  cpu time      1.1475: real time      1.1494


--------------------------------------- Ionic step       96  -------------------------------------------




--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0701: real time      0.0701
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1059: real time      0.1059
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3469: real time      0.3471

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7119345E-06  (-0.2391932E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.46595E-05    rms(broyden)= 0.38352E-05
  rms(prec ) = 0.81738E-05
  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  =         9.84790028
  -Hartree energ DENC   =       -26.55793464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633139
  PAW double counting   =        20.27187463      -20.31686080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849030
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349301 eV

  energy without entropy =       -6.73349301  energy(sigma->0) =       -6.73349301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1244: real time      0.1244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5980088E-07  (-0.4715908E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790028
  -Hartree energ DENC   =       -26.55792011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632927
  PAW double counting   =        20.27184329      -20.31682932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850290
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349307 eV

  energy without entropy =       -6.73349307  energy(sigma->0) =       -6.73349307


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3870     alpha+bet : -0.0552

 val. band max:      -10.0742514500   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674716383   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9067798117
 Fermi energy:        -9.9976021651

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1675      0.00000
      3       0.2107      0.00000
      4       0.9329      0.00000
      5       0.9333      0.00000
      6       1.3430      0.00000
      7       1.3801      0.00000
      8       1.3938      0.00000
      9       1.8506      0.00000
     10       2.2694      0.00000
     11       2.2807      0.00000
     12       2.6984      0.00000
     13       2.7009      0.00000
     14       2.7367      0.00000
     15       2.8394      0.00000
     16       2.8806      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.000  -0.007
 -4.033  -6.864   0.002   0.001  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.000   0.001   0.000  -0.341  -0.001
 -0.007  -0.015  -0.002  -0.001  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.049  -0.017   0.318
 -0.406   0.059   0.007   0.002  -0.046
 -0.049   0.007   0.001   0.000  -0.006
 -0.017   0.002   0.000   0.000  -0.002
  0.318  -0.046  -0.006  -0.002   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1335: real time      0.1335
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0968: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.85482    -2.32254    -2.68438    -2.67257     0.14124    -0.92392
  Hartree    10.39004     8.10796     8.05989    -0.34831     0.01841    -0.12041
  E(xc)      -5.62766    -5.84179    -5.84630    -0.03351     0.00177    -0.01158
  Local     -28.36413   -15.23415   -14.95754     2.03034    -0.10730     0.70190
  n-local    -5.85225    -5.09373    -5.07773     0.11873    -0.00626     0.04105
  augment     0.20901     0.25818     0.25915     0.00768    -0.00041     0.00266
  Kinetic    13.20134    20.06342    20.20797     1.07391    -0.05675     0.37126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.17908    -0.05290    -0.02919     0.17627    -0.00929     0.06094
  in kB      -1.88910    -0.08475    -0.04677     0.28242    -0.01489     0.09764
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -1.889      -0.085       0.034       0.282      -0.015       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
 -----------------------------------------------------------------------------------------------
   0.193E+02 -.294E+01 -.102E+01   -.222E+02 0.339E+01 0.117E+01   0.437E+01 -.667E+00 -.231E+00   0.618E-05 -.699E-06 0.350E-06
   -.193E+02 0.294E+01 0.102E+01   0.222E+02 -.339E+01 -.117E+01   -.437E+01 0.667E+00 0.231E+00   -.618E-05 0.699E-06 -.350E-06
 -----------------------------------------------------------------------------------------------
   0.709E-10 -.900E-11 -.121E-10   0.000E+00 0.000E+00 0.000E+00   0.764E-11 -.877E-11 0.453E-11   -.532E-10 0.737E-11 0.160E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60513      5.06036      5.02087         1.456346     -0.222504     -0.076980
      5.39487      4.93964      4.97913        -1.456346      0.222504      0.076980
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349307 eV

  energy  without entropy=       -6.73349307  energy(sigma->0) =       -6.73349307
 d Force =-0.3565373E-06[-0.226E-03, 0.225E-03]  d Energy = 0.5132706E-06-0.870E-06
 d Force = 0.1443075E-05[ 0.343E-02,-0.343E-02]  d Ewald  = 0.1443366E-05-0.291E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1359: real time      0.1360


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733493  see above
  kinetic energy EKIN   =         0.022377
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.68 K)
  nose potential ES     =        -0.072748
  nose kinetic   EPS    =         0.051919
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731944 eV

  maximum distance moved by ions :      0.69E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.652 BETA=-0.680
    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      1.1295: real time      1.1311


--------------------------------------- Ionic step       97  -------------------------------------------




--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1018: real time      0.1018
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3440

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6986283E-07  (-0.1292361E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.69632E-05    rms(broyden)= 0.67399E-05
  rms(prec ) = 0.86520E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789846
  -Hartree energ DENC   =       -26.55788231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632442
  PAW double counting   =        20.27199547      -20.31698129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853412
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349294 eV

  energy without entropy =       -6.73349294  energy(sigma->0) =       -6.73349294


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1240: real time      0.1241

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5133490E-07  (-0.4031335E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789846
  -Hartree energ DENC   =       -26.55788921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632535
  PAW double counting   =        20.27200295      -20.31698880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852816
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349299 eV

  energy without entropy =       -6.73349299  energy(sigma->0) =       -6.73349299


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3873     alpha+bet : -0.0552

 val. band max:      -10.0742640804   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1686121082   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9056519722
 Fermi energy:        -9.9976718242

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1686      0.00000
      3       0.2097      0.00000
      4       0.9320      0.00000
      5       0.9330      0.00000
      6       1.3484      0.00000
      7       1.3796      0.00000
      8       1.3884      0.00000
      9       1.8632      0.00000
     10       2.2621      0.00000
     11       2.2719      0.00000
     12       2.6962      0.00000
     13       2.7025      0.00000
     14       2.7348      0.00000
     15       2.8492      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
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.001  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.001   0.000  -0.341  -0.001
 -0.007  -0.015  -0.002  -0.001  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.049  -0.022   0.318
 -0.406   0.059   0.007   0.003  -0.046
 -0.049   0.007   0.001   0.000  -0.006
 -0.022   0.003   0.000   0.000  -0.003
  0.318  -0.046  -0.006  -0.003   0.036


------------------------ 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      0.0831: real time      0.0831
    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      14.81812    -2.32345    -2.64676    -2.66680     0.18748    -1.22649
  Hartree    10.38517     8.10784     8.06489    -0.34756     0.02444    -0.15985
  E(xc)      -5.62811    -5.84180    -5.84583    -0.03344     0.00235    -0.01538
  Local     -28.33609   -15.23344   -14.98629     2.02596    -0.14242     0.93176
  n-local    -5.85063    -5.09369    -5.07939     0.11848    -0.00831     0.05449
  augment     0.20912     0.25818     0.25904     0.00766    -0.00054     0.00353
  Kinetic    13.21599    20.06380    20.19296     1.07160    -0.07532     0.49283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.17668    -0.05282    -0.03164     0.17589    -0.01233     0.08089
  in kB      -1.88525    -0.08462    -0.05070     0.28181    -0.01976     0.12961
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.65 kB
  Total+kin.    -1.885      -0.085       0.012       0.282      -0.020       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
 -----------------------------------------------------------------------------------------------
   0.192E+02 -.294E+01 -.135E+01   -.221E+02 0.338E+01 0.156E+01   0.436E+01 -.667E+00 -.307E+00   -.509E-05 0.561E-06 0.895E-06
   -.192E+02 0.294E+01 0.135E+01   0.221E+02 -.338E+01 -.156E+01   -.436E+01 0.667E+00 0.307E+00   0.509E-05 -.561E-06 -.895E-06
 -----------------------------------------------------------------------------------------------
   -.338E-10 0.110E-10 -.507E-11   0.000E+00 0.000E+00 0.000E+00   -.368E-11 -.740E-11 0.146E-12   0.224E-10 -.250E-10 0.540E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60554      5.06029      5.02773         1.454838     -0.222254     -0.102253
      5.39446      4.93971      4.97227        -1.454838      0.222254      0.102253
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349299 eV

  energy  without entropy=       -6.73349299  energy(sigma->0) =       -6.73349299
 d Force =-0.4785467E-07[-0.174E-03, 0.174E-03]  d Energy =-0.7832880E-07 0.305E-07
 d Force = 0.1810919E-05[ 0.265E-02,-0.265E-02]  d Ewald  = 0.1811198E-05-0.279E-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  =        -6.733493  see above
  kinetic energy EKIN   =         0.017331
  kin. lattice  EKIN_LAT=         0.000000  (temperature  201.12 K)
  nose potential ES     =        -0.066154
  nose kinetic   EPS    =         0.050323
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731993 eV

  maximum distance moved by ions :      0.61E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.656 BETA=-0.682
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1282: real time      1.1298


--------------------------------------- Ionic step       98  -------------------------------------------




--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0686
    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      0.1033: real time      0.1034
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3468: real time      0.3470

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2249611E-06  (-0.1417656E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.37107E-05    rms(broyden)= 0.34880E-05
  rms(prec ) = 0.12888E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789645
  -Hartree energ DENC   =       -26.55789772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632752
  PAW double counting   =        20.27225814      -20.31724405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851948
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349271 eV

  energy without entropy =       -6.73349271  energy(sigma->0) =       -6.73349271


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: 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      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1281765E-06  (-0.2449028E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789645
  -Hartree energ DENC   =       -26.55790357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632817
  PAW double counting   =        20.27226319      -20.31724912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851439
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349284 eV

  energy without entropy =       -6.73349284  energy(sigma->0) =       -6.73349284


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3892     alpha+bet : -0.0552

 val. band max:      -10.0742571956   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1707252368   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9035319588
 Fermi energy:        -9.9976976184

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1707      0.00000
      3       0.2090      0.00000
      4       0.9321      0.00000
      5       0.9328      0.00000
      6       1.3452      0.00000
      7       1.3757      0.00000
      8       1.3899      0.00000
      9       1.8634      0.00000
     10       2.2555      0.00000
     11       2.2707      0.00000
     12       2.6959      0.00000
     13       2.7017      0.00000
     14       2.7344      0.00000
     15       2.8438      0.00000
     16       2.8654      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.001  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.001   0.000  -0.341  -0.001
 -0.007  -0.015  -0.002  -0.001  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.049  -0.027   0.317
 -0.406   0.059   0.007   0.004  -0.046
 -0.049   0.007   0.001   0.000  -0.006
 -0.027   0.004   0.000   0.000  -0.003
  0.317  -0.046  -0.006  -0.003   0.036


------------------------ 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      0.0835: real time      0.0836
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0965: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.77723    -2.32446    -2.60487    -2.66043     0.22803    -1.49187
  Hartree    10.37974     8.10771     8.07045    -0.34673     0.02972    -0.19443
  E(xc)      -5.62862    -5.84182    -5.84531    -0.03336     0.00286    -0.01871
  Local     -28.30483   -15.23268   -15.01831     2.02112    -0.17323     1.13336
  n-local    -5.84882    -5.09364    -5.08124     0.11820    -0.01011     0.06628
  augment     0.20924     0.25819     0.25892     0.00765    -0.00065     0.00429
  Kinetic    13.23232    20.06420    20.17624     1.06904    -0.09162     0.59947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.17401    -0.05276    -0.03439     0.17547    -0.01500     0.09840
  in kB      -1.88097    -0.08453    -0.05509     0.28114    -0.02404     0.15765
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.66 kB
  Total+kin.    -1.881      -0.085      -0.007       0.281      -0.025       0.161

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.192E+02 -.294E+01 -.165E+01   -.221E+02 0.338E+01 0.190E+01   0.436E+01 -.666E+00 -.373E+00   -.446E-05 0.152E-06 0.176E-06
   -.192E+02 0.294E+01 0.165E+01   0.221E+02 -.338E+01 -.190E+01   -.436E+01 0.666E+00 0.373E+00   0.446E-05 -.152E-06 -.176E-06
 -----------------------------------------------------------------------------------------------
   0.283E-10 -.863E-11 0.761E-11   0.000E+00 0.000E+00 0.000E+00   -.444E-13 0.894E-11 0.477E-11   -.256E-10 0.206E-10 0.268E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60600      5.06022      5.03377         1.453138     -0.221983     -0.124490
      5.39400      4.93978      4.96623        -1.453138      0.221983      0.124490
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349284 eV

  energy  without entropy=       -6.73349284  energy(sigma->0) =       -6.73349284
 d Force = 0.3946155E-06[-0.135E-03, 0.135E-03]  d Energy =-0.1481194E-06 0.543E-06
 d Force = 0.2008667E-05[ 0.206E-02,-0.206E-02]  d Ewald  = 0.2008905E-05-0.239E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733493  see above
  kinetic energy EKIN   =         0.013495
  kin. lattice  EKIN_LAT=         0.000000  (temperature  156.60 K)
  nose potential ES     =        -0.059699
  nose kinetic   EPS    =         0.047666
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732031 eV

  maximum distance moved by ions :      0.54E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.664 BETA=-0.687
    WAVPRE:  cpu time      0.0833: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1305: real time      1.1326


--------------------------------------- Ionic step       99  -------------------------------------------




--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1019: real time      0.1020
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3408: real time      0.3409

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1095171E-05  (-0.2460678E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.27870E-05    rms(broyden)= 0.26570E-05
  rms(prec ) = 0.80718E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789436
  -Hartree energ DENC   =       -26.55791439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632926
  PAW double counting   =        20.27251148      -20.31749737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850357
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349381 eV

  energy without entropy =       -6.73349381  energy(sigma->0) =       -6.73349381


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1283: real time      0.1284

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6396657E-07  (-0.1213110E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789436
  -Hartree energ DENC   =       -26.55791246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632892
  PAW double counting   =        20.27251033      -20.31749623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850523
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349387 eV

  energy without entropy =       -6.73349387  energy(sigma->0) =       -6.73349387


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3879     alpha+bet : -0.0552

 val. band max:      -10.0742526130   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1693535020   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9048991110
 Fermi energy:        -9.9977172465

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1694      0.00000
      3       0.2095      0.00000
      4       0.9325      0.00000
      5       0.9332      0.00000
      6       1.3498      0.00000
      7       1.3731      0.00000
      8       1.3911      0.00000
      9       1.8652      0.00000
     10       2.2598      0.00000
     11       2.2727      0.00000
     12       2.6991      0.00000
     13       2.7016      0.00000
     14       2.7348      0.00000
     15       2.8446      0.00000
     16       2.8613      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.001  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.001   0.000  -0.341  -0.002
 -0.007  -0.015  -0.002  -0.002  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.031   0.317
 -0.406   0.059   0.007   0.005  -0.046
 -0.048   0.007   0.001   0.001  -0.006
 -0.031   0.005   0.001   0.000  -0.004
  0.317  -0.046  -0.006  -0.004   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1468: real time      0.1469
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0871: real time      0.0871
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0986: 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      14.73444    -2.32550    -2.56105    -2.65380     0.26370    -1.72533
  Hartree    10.37406     8.10757     8.07628    -0.34587     0.03437    -0.22486
  E(xc)      -5.62916    -5.84183    -5.84477    -0.03328     0.00331    -0.02164
  Local     -28.27212   -15.23188   -15.05181     2.01608    -0.20033     1.31073
  n-local    -5.84693    -5.09360    -5.08318     0.11790    -0.01169     0.07665
  augment     0.20936     0.25819     0.25880     0.00763    -0.00075     0.00496
  Kinetic    13.24941    20.06461    20.15872     1.06637    -0.10595     0.69329
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.17119    -0.05269    -0.03727     0.17503    -0.01735     0.11380
  in kB      -1.87646    -0.08442    -0.05971     0.28044    -0.02780     0.18232
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -1.876      -0.084      -0.022       0.280      -0.028       0.186

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.192E+02 -.293E+01 -.191E+01   -.221E+02 0.338E+01 0.219E+01   0.435E+01 -.665E+00 -.432E+00   -.147E-05 -.888E-07 -.883E-06
   -.192E+02 0.293E+01 0.191E+01   0.221E+02 -.338E+01 -.219E+01   -.435E+01 0.665E+00 0.432E+00   0.147E-05 0.888E-07 0.883E-06
 -----------------------------------------------------------------------------------------------
   -.536E-10 0.110E-10 0.235E-11   0.000E+00 0.000E+00 0.000E+00   -.255E-11 0.188E-11 0.244E-12   0.424E-10 -.134E-10 0.229E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60648      5.06014      5.03910         1.451351     -0.221706     -0.144129
      5.39352      4.93986      4.96090        -1.451351      0.221706      0.144129
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349387 eV

  energy  without entropy=       -6.73349387  energy(sigma->0) =       -6.73349387
 d Force = 0.6746329E-06[-0.105E-03, 0.106E-03]  d Energy = 0.1030961E-05-0.356E-06
 d Force = 0.2091877E-05[ 0.161E-02,-0.161E-02]  d Ewald  = 0.2092074E-05-0.197E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1428: real time      0.1429


--------------------------------------------------------------------------------------------------------


           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  =        -6.733494  see above
  kinetic energy EKIN   =         0.010591
  kin. lattice  EKIN_LAT=         0.000000  (temperature  122.90 K)
  nose potential ES     =        -0.053447
  nose kinetic   EPS    =         0.044288
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732062 eV

  maximum distance moved by ions :      0.48E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.674 BETA=-0.695
    WAVPRE:  cpu time      0.1014: real time      0.1014
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0120: real time      0.0120
     LOOP+:  cpu time      1.1743: real time      1.1760


--------------------------------------- Ionic step      100  -------------------------------------------




--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0695
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1146: real time      0.1146
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3616: real time      0.3617

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1104805E-05  (-0.3352286E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.23301E-05    rms(broyden)= 0.22587E-05
  rms(prec ) = 0.29024E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789226
  -Hartree energ DENC   =       -26.55791086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632836
  PAW double counting   =        20.27275649      -20.31774239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850520
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349491 eV

  energy without entropy =       -6.73349491  energy(sigma->0) =       -6.73349491


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0521: real time      0.0521
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0316: real time      0.0316
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1321: real time      0.1322

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2306329E-07  (-0.1300577E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789226
  -Hartree energ DENC   =       -26.55790717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632783
  PAW double counting   =        20.27275052      -20.31773641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850839
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349494 eV

  energy without entropy =       -6.73349494  energy(sigma->0) =       -6.73349494


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3880     alpha+bet : -0.0552

 val. band max:      -10.0742541956   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688662155   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9053879801
 Fermi energy:        -9.9976765742

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1689      0.00000
      3       0.2099      0.00000
      4       0.9325      0.00000
      5       0.9330      0.00000
      6       1.3468      0.00000
      7       1.3728      0.00000
      8       1.3941      0.00000
      9       1.8567      0.00000
     10       2.2708      0.00000
     11       2.2737      0.00000
     12       2.6987      0.00000
     13       2.6994      0.00000
     14       2.7365      0.00000
     15       2.8396      0.00000
     16       2.8684      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.002  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.002   0.000  -0.341  -0.002
 -0.007  -0.015  -0.002  -0.002  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.035   0.317
 -0.406   0.059   0.007   0.005  -0.046
 -0.048   0.007   0.001   0.001  -0.005
 -0.035   0.005   0.001   0.000  -0.004
  0.317  -0.046  -0.005  -0.004   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1527: real time      0.1527
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.0846: real time      0.0846
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0979: 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      14.69124    -2.32654    -2.51681    -2.64713     0.29522    -1.93161
  Hartree    10.36832     8.10743     8.08216    -0.34500     0.03848    -0.25174
  E(xc)      -5.62969    -5.84184    -5.84421    -0.03319     0.00370    -0.02422
  Local     -28.23910   -15.23108   -15.08563     2.01101    -0.22427     1.46743
  n-local    -5.84502    -5.09355    -5.08513     0.11760    -0.01309     0.08582
  augment     0.20949     0.25819     0.25868     0.00761    -0.00085     0.00555
  Kinetic    13.26668    20.06503    20.14104     1.06369    -0.11861     0.77617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.16835    -0.05262    -0.04017     0.17459    -0.01942     0.12740
  in kB      -1.87190    -0.08431    -0.06436     0.27973    -0.03112     0.20411
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -1.872      -0.084      -0.035       0.280      -0.032       0.207

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.192E+02 -.293E+01 -.214E+01   -.221E+02 0.337E+01 0.246E+01   0.435E+01 -.664E+00 -.485E+00   0.471E-06 -.321E-07 -.147E-06
   -.192E+02 0.293E+01 0.214E+01   0.221E+02 -.337E+01 -.246E+01   -.435E+01 0.664E+00 0.485E+00   -.471E-06 0.321E-07 0.147E-06
 -----------------------------------------------------------------------------------------------
   0.867E-10 -.104E-10 0.290E-12   0.000E+00 0.000E+00 0.000E+00   0.463E-10 0.129E-10 0.597E-11   -.691E-10 0.932E-11 -.986E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60697      5.06006      5.04383         1.449548     -0.221427     -0.161552
      5.39303      4.93994      4.95617        -1.449548      0.221427      0.161552
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349494 eV

  energy  without entropy=       -6.73349494  energy(sigma->0) =       -6.73349494
 d Force = 0.7981109E-06[-0.825E-04, 0.841E-04]  d Energy = 0.1063902E-05-0.266E-06
 d Force = 0.2101183E-05[ 0.127E-02,-0.127E-02]  d Ewald  = 0.2101339E-05-0.156E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1427: real time      0.1427


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733495  see above
  kinetic energy EKIN   =         0.008393
  kin. lattice  EKIN_LAT=         0.000000  (temperature   97.39 K)
  nose potential ES     =        -0.047445
  nose kinetic   EPS    =         0.040462
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732086 eV

  maximum distance moved by ions :      0.42E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.687 BETA=-0.706
    WAVPRE:  cpu time      0.0989: real time      0.0989
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0110: real time      0.0110
     LOOP+:  cpu time      1.2015: real time      1.2031


--------------------------------------- Ionic step      101  -------------------------------------------




--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0705: real time      0.0706
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1093: real time      0.1093
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3559: real time      0.3561

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3035432E-06  (-0.3116074E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.33097E-05    rms(broyden)= 0.32822E-05
  rms(prec ) = 0.93565E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789020
  -Hartree energ DENC   =       -26.55790430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632766
  PAW double counting   =        20.27299797      -20.31798385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850932
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349522 eV

  energy without entropy =       -6.73349522  energy(sigma->0) =       -6.73349522


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8308366E-07  (-0.1034088E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789020
  -Hartree energ DENC   =       -26.55790445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632767
  PAW double counting   =        20.27299968      -20.31798557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850926
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349530 eV

  energy without entropy =       -6.73349530  energy(sigma->0) =       -6.73349530


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3893     alpha+bet : -0.0552

 val. band max:      -10.0742546295   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1694680280   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9047866014
 Fermi energy:        -9.9976357106

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1695      0.00000
      3       0.2106      0.00000
      4       0.9323      0.00000
      5       0.9329      0.00000
      6       1.3397      0.00000
      7       1.3754      0.00000
      8       1.3944      0.00000
      9       1.8469      0.00000
     10       2.2666      0.00000
     11       2.2799      0.00000
     12       2.6976      0.00000
     13       2.7001      0.00000
     14       2.7361      0.00000
     15       2.8317      0.00000
     16       2.8754      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.002  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.002   0.000  -0.341  -0.002
 -0.007  -0.015  -0.002  -0.002  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.039   0.316
 -0.406   0.059   0.007   0.006  -0.046
 -0.048   0.007   0.001   0.001  -0.005
 -0.039   0.006   0.001   0.001  -0.004
  0.316  -0.046  -0.005  -0.004   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1393: real time      0.1394
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0863: real time      0.0863
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.64857    -2.32756    -2.47312    -2.64057     0.32321    -2.11483
  Hartree    10.36265     8.10730     8.08796    -0.34414     0.04213    -0.27562
  E(xc)      -5.63022    -5.84185    -5.84367    -0.03311     0.00405    -0.02652
  Local     -28.20648   -15.23030   -15.11904     2.00603    -0.24554     1.60662
  n-local    -5.84314    -5.09350    -5.08707     0.11731    -0.01433     0.09396
  augment     0.20961     0.25819     0.25857     0.00759    -0.00093     0.00607
  Kinetic    13.28373    20.06544    20.12358     1.06105    -0.12986     0.84979
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.16554    -0.05255    -0.04303     0.17416    -0.02127     0.13948
  in kB      -1.86740    -0.08419    -0.06894     0.27903    -0.03407     0.22346
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.867      -0.084      -0.045       0.279      -0.034       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
 -----------------------------------------------------------------------------------------------
   0.191E+02 -.293E+01 -.234E+01   -.220E+02 0.337E+01 0.270E+01   0.434E+01 -.663E+00 -.531E+00   0.192E-05 0.675E-07 0.640E-06
   -.191E+02 0.293E+01 0.234E+01   0.220E+02 -.337E+01 -.270E+01   -.434E+01 0.663E+00 0.531E+00   -.192E-05 -.675E-07 -.640E-06
 -----------------------------------------------------------------------------------------------
   0.293E-10 -.624E-11 0.540E-11   0.000E+00 0.000E+00 0.000E+00   0.368E-11 -.680E-11 0.772E-11   -.278E-10 -.144E-10 -.118E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60745      5.05999      5.04804         1.447768     -0.221155     -0.177099
      5.39255      4.94001      4.95196        -1.447768      0.221155      0.177099
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349530 eV

  energy  without entropy=       -6.73349530  energy(sigma->0) =       -6.73349530
 d Force = 0.7932025E-06[-0.656E-04, 0.672E-04]  d Energy = 0.3635636E-06 0.430E-06
 d Force = 0.2065214E-05[ 0.101E-02,-0.101E-02]  d Ewald  = 0.2065335E-05-0.121E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1406: real time      0.1406


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733495  see above
  kinetic energy EKIN   =         0.006725
  kin. lattice  EKIN_LAT=         0.000000  (temperature   78.04 K)
  nose potential ES     =        -0.041730
  nose kinetic   EPS    =         0.036398
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732103 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      0.0977: real time      0.0978
    FEWALD:  cpu time      0.0009: real time      0.0008
    ORTHCH:  cpu time      0.0118: real time      0.0119
     LOOP+:  cpu time      1.1728: real time      1.1776


--------------------------------------- Ionic step      102  -------------------------------------------




--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0701
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0314: real time      0.0314
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1136: real time      0.1137
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3589: real time      0.3590

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5297691E-05  (-0.6320888E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.86410E-03    rms(broyden)= 0.85877E-03
  rms(prec ) = 0.98410E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788819
  -Hartree energ DENC   =       -26.55791665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633229
  PAW double counting   =        20.27302127      -20.31800719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849425
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348992 eV

  energy without entropy =       -6.73348992  energy(sigma->0) =       -6.73348992


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1121: real time      0.1121
    MIXING:  cpu time      0.0974: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3351: real time      0.3360

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2700780E-05  (-0.1688773E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.58401E-03    rms(broyden)= 0.58339E-03
  rms(prec ) = 0.67360E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8648
  2.8648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788819
  -Hartree energ DENC   =       -26.55783983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632078
  PAW double counting   =        20.27293408      -20.31791963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856263
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349262 eV

  energy without entropy =       -6.73349262  energy(sigma->0) =       -6.73349262


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0513
    SETDIJ:  cpu time      0.0478: real time      0.0479
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1093: real time      0.1093
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3318: real time      0.3320

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1288388E-05  (-0.1342504E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.58336E-04    rms(broyden)= 0.57893E-04
  rms(prec ) = 0.83015E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8594
  1.0244  2.6944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788819
  -Hartree energ DENC   =       -26.55791743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633077
  PAW double counting   =        20.27340492      -20.31839084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849595
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349391 eV

  energy without entropy =       -6.73349391  energy(sigma->0) =       -6.73349391


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6066939E-06  (-0.1165834E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788819
  -Hartree energ DENC   =       -26.55791326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632988
  PAW double counting   =        20.27333706      -20.31832295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849986
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349452 eV

  energy without entropy =       -6.73349452  energy(sigma->0) =       -6.73349452


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3869     alpha+bet : -0.0552

 val. band max:      -10.0742499302   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674866944   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9067632359
 Fermi energy:        -9.9976379868

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1675      0.00000
      3       0.2099      0.00000
      4       0.9337      0.00000
      5       0.9377      0.00000
      6       1.3454      0.00000
      7       1.3770      0.00000
      8       1.3942      0.00000
      9       1.8466      0.00000
     10       2.2691      0.00000
     11       2.2802      0.00000
     12       2.6829      0.00000
     13       2.7061      0.00000
     14       2.7531      0.00000
     15       2.8384      0.00000
     16       2.8742      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.002  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.002   0.000  -0.341  -0.002
 -0.007  -0.015  -0.002  -0.002  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.042   0.316
 -0.406   0.059   0.007   0.006  -0.046
 -0.048   0.007   0.001   0.001  -0.005
 -0.042   0.006   0.001   0.001  -0.005
  0.316  -0.046  -0.005  -0.005   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1408: real time      0.1409
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.60696    -2.32856    -2.43052    -2.63418     0.34822    -2.27854
  Hartree    10.35711     8.10717     8.09363    -0.34331     0.04539    -0.29700
  E(xc)      -5.63074    -5.84187    -5.84314    -0.03303     0.00437    -0.02857
  Local     -28.17467   -15.22954   -15.15161     2.00117    -0.26454     1.73104
  n-local    -5.84130    -5.09346    -5.08895     0.11703    -0.01544     0.10123
  augment     0.20973     0.25819     0.25846     0.00757    -0.00100     0.00654
  Kinetic    13.30039    20.06584    20.10654     1.05848    -0.13993     0.91571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.16278    -0.05248    -0.04584     0.17373    -0.02294     0.15041
  in kB      -1.86298    -0.08409    -0.07345     0.27834    -0.03675     0.24099
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.863      -0.084      -0.054       0.278      -0.037       0.243

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.253E+01   -.220E+02 0.336E+01 0.291E+01   0.433E+01 -.662E+00 -.573E+00   -.316E-06 0.303E-06 -.187E-04
   -.191E+02 0.292E+01 0.253E+01   0.220E+02 -.336E+01 -.291E+01   -.433E+01 0.662E+00 0.573E+00   0.316E-06 -.303E-06 0.187E-04
 -----------------------------------------------------------------------------------------------
   -.634E-10 0.208E-10 0.895E-11   0.000E+00 0.000E+00 0.000E+00   -.129E-10 0.579E-11 0.303E-11   0.482E-10 -.210E-10 -.657E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60792      5.05992      5.05183         1.446025     -0.220891     -0.191062
      5.39208      4.94008      4.94817        -1.446025      0.220891      0.191062
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349452 eV

  energy  without entropy=       -6.73349452  energy(sigma->0) =       -6.73349452
 d Force = 0.6510078E-06[-0.530E-04, 0.543E-04]  d Energy =-0.7849124E-06 0.144E-05
 d Force = 0.2003557E-05[ 0.817E-03,-0.813E-03]  d Ewald  = 0.2003652E-05-0.946E-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  =        -6.733495  see above
  kinetic energy EKIN   =         0.005455
  kin. lattice  EKIN_LAT=         0.000000  (temperature   63.30 K)
  nose potential ES     =        -0.036330
  nose kinetic   EPS    =         0.032255
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732114 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      0.0897: real time      0.0898
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0101: real time      0.0101
     LOOP+:  cpu time      1.8272: real time      1.8298


--------------------------------------- Ionic step      103  -------------------------------------------




--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1114: real time      0.1114
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3526: real time      0.3527

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3299668E-05  (-0.5164312E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394100 magnetization 

 Broyden mixing:
  rms(total) = 0.78062E-03    rms(broyden)= 0.77572E-03
  rms(prec ) = 0.89078E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788626
  -Hartree energ DENC   =       -26.55791885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633268
  PAW double counting   =        20.27325415      -20.31824007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849120
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349061 eV

  energy without entropy =       -6.73349061  energy(sigma->0) =       -6.73349061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0536: real time      0.0536
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0283: real time      0.0283
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1137: real time      0.1137
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3411: real time      0.3412

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1855986E-05  (-0.1252642E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.52363E-03    rms(broyden)= 0.52307E-03
  rms(prec ) = 0.60574E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8306
  2.8306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788626
  -Hartree energ DENC   =       -26.55782741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631811
  PAW double counting   =        20.27336649      -20.31835168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14857066
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349247 eV

  energy without entropy =       -6.73349247  energy(sigma->0) =       -6.73349247


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0275: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1154: real time      0.1154
    MIXING:  cpu time      0.0988: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3457: real time      0.3458

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1425792E-05  (-0.9719936E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.48692E-04    rms(broyden)= 0.48272E-04
  rms(prec ) = 0.76258E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8585
  1.0222  2.6948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788626
  -Hartree energ DENC   =       -26.55793072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633324
  PAW double counting   =        20.27367282      -20.31865885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848307
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349389 eV

  energy without entropy =       -6.73349389  energy(sigma->0) =       -6.73349389


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0532: real time      0.0533
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1293: real time      0.1294

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6537343E-06  (-0.8437091E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788626
  -Hartree energ DENC   =       -26.55792413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633189
  PAW double counting   =        20.27360376      -20.31858972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848903
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349455 eV

  energy without entropy =       -6.73349455  energy(sigma->0) =       -6.73349455


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3883     alpha+bet : -0.0552

 val. band max:      -10.0742445164   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1686788180   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9055656984
 Fermi energy:        -9.9976464322

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1687      0.00000
      3       0.2096      0.00000
      4       0.9332      0.00000
      5       0.9382      0.00000
      6       1.3458      0.00000
      7       1.3749      0.00000
      8       1.3919      0.00000
      9       1.8425      0.00000
     10       2.2668      0.00000
     11       2.2781      0.00000
     12       2.6785      0.00000
     13       2.7052      0.00000
     14       2.7559      0.00000
     15       2.8383      0.00000
     16       2.8719      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.002  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.002   0.000  -0.341  -0.002
 -0.007  -0.015  -0.002  -0.002  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.045   0.315
 -0.406   0.059   0.007   0.006  -0.046
 -0.048   0.007   0.001   0.001  -0.005
 -0.045   0.006   0.001   0.001  -0.005
  0.315  -0.046  -0.005  -0.005   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1425: real time      0.1425
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0992: real time      0.0992
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.56670    -2.32951    -2.38930    -2.62801     0.37071    -2.42576
  Hartree    10.35176     8.10704     8.09911    -0.34251     0.04832    -0.31618
  E(xc)      -5.63125    -5.84188    -5.84263    -0.03296     0.00465    -0.03041
  Local     -28.14390   -15.22881   -15.18312     1.99649    -0.28163     1.84288
  n-local    -5.83952    -5.09342    -5.09077     0.11676    -0.01644     0.10777
  augment     0.20985     0.25819     0.25835     0.00755    -0.00106     0.00696
  Kinetic    13.31647    20.06622    20.09007     1.05600    -0.14896     0.97486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.16014    -0.05242    -0.04854     0.17332    -0.02442     0.16012
  in kB      -1.85875    -0.08399    -0.07777     0.27769    -0.03912     0.25654
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.858      -0.084      -0.062       0.278      -0.039       0.259

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.191E+02 -.292E+01 -.269E+01   -.220E+02 0.336E+01 0.310E+01   0.433E+01 -.662E+00 -.611E+00   0.256E-05 0.321E-07 -.145E-04
   -.191E+02 0.292E+01 0.269E+01   0.220E+02 -.336E+01 -.310E+01   -.433E+01 0.662E+00 0.611E+00   -.256E-05 -.321E-07 0.145E-04
 -----------------------------------------------------------------------------------------------
   0.205E-10 -.223E-10 -.959E-11   0.000E+00 0.000E+00 0.000E+00   0.416E-11 -.110E-10 -.452E-11   -.151E-10 0.259E-10 0.954E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60838      5.05984      5.05524         1.444336     -0.220634     -0.203651
      5.39162      4.94016      4.94476        -1.444336      0.220634      0.203651
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349455 eV

  energy  without entropy=       -6.73349455  energy(sigma->0) =       -6.73349455
 d Force = 0.5143142E-06[-0.432E-04, 0.443E-04]  d Energy = 0.2915036E-07 0.485E-06
 d Force = 0.1929292E-05[ 0.668E-03,-0.664E-03]  d Ewald  = 0.1929368E-05-0.759E-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  =        -6.733495  see above
  kinetic energy EKIN   =         0.004483
  kin. lattice  EKIN_LAT=         0.000000  (temperature   52.02 K)
  nose potential ES     =        -0.031264
  nose kinetic   EPS    =         0.028153
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732123 eV

  maximum distance moved by ions :      0.31E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0010: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.8402: real time      1.8421


--------------------------------------- Ionic step      104  -------------------------------------------




--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3451

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2048238E-05  (-0.4273583E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.70899E-03    rms(broyden)= 0.70454E-03
  rms(prec ) = 0.80940E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788441
  -Hartree energ DENC   =       -26.55791731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633216
  PAW double counting   =        20.27348275      -20.31846864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849165
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349184 eV

  energy without entropy =       -6.73349184  energy(sigma->0) =       -6.73349184


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3272: real time      0.3273

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1556632E-05  (-0.1086546E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.47705E-03    rms(broyden)= 0.47654E-03
  rms(prec ) = 0.55152E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8432
  2.8432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788441
  -Hartree energ DENC   =       -26.55784545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632100
  PAW double counting   =        20.27354393      -20.31852936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855435
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349340 eV

  energy without entropy =       -6.73349340  energy(sigma->0) =       -6.73349340


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0985: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1286029E-05  (-0.8157863E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.45315E-04    rms(broyden)= 0.44935E-04
  rms(prec ) = 0.70016E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8580
  1.0195  2.6966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788441
  -Hartree energ DENC   =       -26.55792763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633268
  PAW double counting   =        20.27387665      -20.31886264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848458
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349469 eV

  energy without entropy =       -6.73349469  energy(sigma->0) =       -6.73349469


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    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
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5904496E-06  (-0.6761525E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788441
  -Hartree energ DENC   =       -26.55792260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633160
  PAW double counting   =        20.27382044      -20.31880639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848917
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349528 eV

  energy without entropy =       -6.73349528  energy(sigma->0) =       -6.73349528


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3885     alpha+bet : -0.0552

 val. band max:      -10.0742445842   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688393494   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9054052348
 Fermi energy:        -9.9976460265

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1688      0.00000
      3       0.2095      0.00000
      4       0.9331      0.00000
      5       0.9382      0.00000
      6       1.3454      0.00000
      7       1.3747      0.00000
      8       1.3920      0.00000
      9       1.8420      0.00000
     10       2.2668      0.00000
     11       2.2784      0.00000
     12       2.6791      0.00000
     13       2.7049      0.00000
     14       2.7549      0.00000
     15       2.8377      0.00000
     16       2.8720      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.002  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.002   0.000  -0.341  -0.002
 -0.007  -0.015  -0.002  -0.002  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.047   0.315
 -0.406   0.059   0.007   0.007  -0.046
 -0.048   0.007   0.001   0.001  -0.005
 -0.047   0.007   0.001   0.001  -0.005
  0.315  -0.046  -0.005  -0.005   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1346: real time      0.1347
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0840
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0986: real time      0.0986
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.52789    -2.33043    -2.34957    -2.62208     0.39108    -2.55906
  Hartree    10.34661     8.10692     8.10439    -0.34173     0.05098    -0.33355
  E(xc)      -5.63173    -5.84189    -5.84213    -0.03288     0.00490    -0.03208
  Local     -28.11423   -15.22811   -15.21349     1.99198    -0.29710     1.94415
  n-local    -5.83781    -5.09337    -5.09253     0.11649    -0.01735     0.11369
  augment     0.20996     0.25820     0.25825     0.00753    -0.00112     0.00735
  Kinetic    13.33197    20.06659    20.07420     1.05362    -0.15714     1.02842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.15759    -0.05236    -0.05114     0.17293    -0.02575     0.16890
  in kB      -1.85467    -0.08388    -0.08193     0.27706    -0.04126     0.27061
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.854      -0.084      -0.069       0.277      -0.042       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
 -----------------------------------------------------------------------------------------------
   0.191E+02 -.291E+01 -.284E+01   -.220E+02 0.336E+01 0.327E+01   0.433E+01 -.661E+00 -.645E+00   0.247E-05 0.343E-07 -.130E-04
   -.191E+02 0.291E+01 0.284E+01   0.220E+02 -.336E+01 -.327E+01   -.433E+01 0.661E+00 0.645E+00   -.247E-05 -.343E-07 0.130E-04
 -----------------------------------------------------------------------------------------------
   -.474E-11 -.154E-11 0.423E-11   0.000E+00 0.000E+00 0.000E+00   0.182E-11 -.626E-11 0.111E-10   0.391E-11 0.196E-11 -.419E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60882      5.05978      5.05834         1.442707     -0.220387     -0.215092
      5.39118      4.94022      4.94166        -1.442707      0.220387      0.215092
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349528 eV

  energy  without entropy=       -6.73349528  energy(sigma->0) =       -6.73349528
 d Force = 0.4392633E-06[-0.358E-04, 0.367E-04]  d Energy = 0.7311383E-06-0.292E-06
 d Force = 0.1851008E-05[ 0.553E-03,-0.549E-03]  d Ewald  = 0.1851066E-05-0.584E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1369: 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  =        -6.733495  see above
  kinetic energy EKIN   =         0.003734
  kin. lattice  EKIN_LAT=         0.000000  (temperature   43.33 K)
  nose potential ES     =        -0.026550
  nose kinetic   EPS    =         0.024181
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732131 eV

  maximum distance moved by ions :      0.29E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.7871: real time      1.7891


--------------------------------------- Ionic step      105  -------------------------------------------




--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3437: real time      0.3438

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1584909E-05  (-0.3586207E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.65053E-03    rms(broyden)= 0.64643E-03
  rms(prec ) = 0.74245E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788264
  -Hartree energ DENC   =       -26.55791581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633163
  PAW double counting   =        20.27372164      -20.31870752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849210
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349310 eV

  energy without entropy =       -6.73349310  energy(sigma->0) =       -6.73349310


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1260005E-05  (-0.8893085E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.43644E-03    rms(broyden)= 0.43598E-03
  rms(prec ) = 0.50459E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8389
  2.8389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788264
  -Hartree energ DENC   =       -26.55787007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632472
  PAW double counting   =        20.27378207      -20.31876767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853247
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349436 eV

  energy without entropy =       -6.73349436  energy(sigma->0) =       -6.73349436


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   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      0.1041: real time      0.1041
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3271: real time      0.3272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1085487E-05  (-0.6824207E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.41240E-04    rms(broyden)= 0.40895E-04
  rms(prec ) = 0.64117E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8584
  1.0212  2.6956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788264
  -Hartree energ DENC   =       -26.55792345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633185
  PAW double counting   =        20.27406848      -20.31905444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848696
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349545 eV

  energy without entropy =       -6.73349545  energy(sigma->0) =       -6.73349545


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0509
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1266: real time      0.1268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5153631E-06  (-0.5655139E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788264
  -Hartree energ DENC   =       -26.55791991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633106
  PAW double counting   =        20.27402560      -20.31901152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849026
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349596 eV

  energy without entropy =       -6.73349596  energy(sigma->0) =       -6.73349596


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3883     alpha+bet : -0.0552

 val. band max:      -10.0742451300   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1687193826   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9055257474
 Fermi energy:        -9.9976442100

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1687      0.00000
      3       0.2095      0.00000
      4       0.9332      0.00000
      5       0.9381      0.00000
      6       1.3453      0.00000
      7       1.3749      0.00000
      8       1.3924      0.00000
      9       1.8423      0.00000
     10       2.2673      0.00000
     11       2.2790      0.00000
     12       2.6802      0.00000
     13       2.7047      0.00000
     14       2.7538      0.00000
     15       2.8376      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
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.002  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.002   0.000  -0.341  -0.002
 -0.007  -0.015  -0.002  -0.002  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.049   0.315
 -0.406   0.059   0.007   0.007  -0.046
 -0.048   0.007   0.001   0.001  -0.005
 -0.049   0.007   0.001   0.001  -0.006
  0.315  -0.046  -0.005  -0.006   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1352: real time      0.1352
    FORLOC:  cpu time      0.0123: real time      0.0123
    FORNL :  cpu time      0.0143: real time      0.0143
    STRESS:  cpu time      0.0874: real time      0.0875
    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      14.49051    -2.33131    -2.31132    -2.61637     0.40965    -2.68062
  Hartree    10.34164     8.10680     8.10947    -0.34099     0.05340    -0.34939
  E(xc)      -5.63220    -5.84190    -5.84166    -0.03281     0.00514    -0.03361
  Local     -28.08566   -15.22743   -15.24273     1.98765    -0.31121     2.03649
  n-local    -5.83615    -5.09333    -5.09422     0.11624    -0.01817     0.11909
  augment     0.21007     0.25820     0.25815     0.00751    -0.00118     0.00770
  Kinetic    13.34690    20.06694    20.05892     1.05133    -0.16460     1.07725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.15514    -0.05229    -0.05364     0.17255    -0.02697     0.17691
  in kB      -1.85073    -0.08378    -0.08594     0.27646    -0.04322     0.28344
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.850      -0.084      -0.075       0.276      -0.043       0.285

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.298E+01   -.219E+02 0.335E+01 0.343E+01   0.432E+01 -.660E+00 -.676E+00   0.203E-05 0.883E-07 -.118E-04
   -.191E+02 0.291E+01 0.298E+01   0.219E+02 -.335E+01 -.343E+01   -.432E+01 0.660E+00 0.676E+00   -.203E-05 -.883E-07 0.118E-04
 -----------------------------------------------------------------------------------------------
   -.465E-11 0.127E-11 0.339E-11   0.000E+00 0.000E+00 0.000E+00   0.857E-11 -.860E-11 0.829E-12   0.353E-11 -.135E-11 -.342E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60924      5.05971      5.06118         1.441139     -0.220149     -0.225563
      5.39076      4.94029      4.93882        -1.441139      0.220149      0.225563
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349596 eV

  energy  without entropy=       -6.73349596  energy(sigma->0) =       -6.73349596
 d Force = 0.3643407E-06[-0.300E-04, 0.308E-04]  d Energy = 0.6854976E-06-0.321E-06
 d Force = 0.1774176E-05[ 0.464E-03,-0.460E-03]  d Ewald  = 0.1774223E-05-0.472E-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  =        -6.733496  see above
  kinetic energy EKIN   =         0.003155
  kin. lattice  EKIN_LAT=         0.000000  (temperature   36.61 K)
  nose potential ES     =        -0.022200
  nose kinetic   EPS    =         0.020405
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732136 eV

  maximum distance moved by ions :      0.26E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7942: real time      1.7961


--------------------------------------- Ionic step      106  -------------------------------------------




--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0693
    SETDIJ:  cpu time      0.0485: real time      0.0489
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3463: real time      0.3469

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1338802E-05  (-0.3052589E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.60052E-03    rms(broyden)= 0.59673E-03
  rms(prec ) = 0.68533E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788094
  -Hartree energ DENC   =       -26.55791474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633122
  PAW double counting   =        20.27395176      -20.31893765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849207
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349411 eV

  energy without entropy =       -6.73349411  energy(sigma->0) =       -6.73349411


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3261: real time      0.3262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1059820E-05  (-0.7521400E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.40259E-03    rms(broyden)= 0.40216E-03
  rms(prec ) = 0.46546E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8374
  2.8374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788094
  -Hartree energ DENC   =       -26.55787863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632588
  PAW double counting   =        20.27400402      -20.31898970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852410
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349517 eV

  energy without entropy =       -6.73349517  energy(sigma->0) =       -6.73349517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1262: real time      0.1263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9195427E-06  (-0.5805326E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788094
  -Hartree energ DENC   =       -26.55792031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633127
  PAW double counting   =        20.27426720      -20.31925314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848848
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349609 eV

  energy without entropy =       -6.73349609  energy(sigma->0) =       -6.73349609


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3880     alpha+bet : -0.0552

 val. band max:      -10.0742442389   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1684115893   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9058326496
 Fermi energy:        -9.9976406793

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1684      0.00000
      3       0.2095      0.00000
      4       0.9333      0.00000
      5       0.9385      0.00000
      6       1.3456      0.00000
      7       1.3753      0.00000
      8       1.3928      0.00000
      9       1.8425      0.00000
     10       2.2677      0.00000
     11       2.2794      0.00000
     12       2.6803      0.00000
     13       2.7051      0.00000
     14       2.7542      0.00000
     15       2.8380      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
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.002  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.002   0.000  -0.340  -0.003
 -0.007  -0.015  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.051   0.314
 -0.406   0.059   0.007   0.007  -0.046
 -0.048   0.007   0.001   0.001  -0.005
 -0.051   0.007   0.001   0.001  -0.006
  0.314  -0.046  -0.005  -0.006   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1366
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0139: real time      0.0139
    STRESS:  cpu time      0.0864: real time      0.0864
    FORHAR:  cpu time      0.0121: real time      0.0121
    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      14.45450    -2.33216    -2.27446    -2.61088     0.42671    -2.79228
  Hartree    10.33686     8.10669     8.11436    -0.34027     0.05562    -0.36394
  E(xc)      -5.63264    -5.84192    -5.84120    -0.03274     0.00535    -0.03500
  Local     -28.05813   -15.22678   -15.27090     1.98348    -0.32417     2.12130
  n-local    -5.83456    -5.09330    -5.09585     0.11599    -0.01893     0.12405
  augment     0.21018     0.25821     0.25804     0.00750    -0.00122     0.00802
  Kinetic    13.36128    20.06727    20.04420     1.04912    -0.17145     1.12209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.15278    -0.05224    -0.05605     0.17219    -0.02809     0.18425
  in kB      -1.84695    -0.08370    -0.08980     0.27588    -0.04501     0.29520
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.847      -0.084      -0.081       0.276      -0.045       0.297

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.190E+02 -.291E+01 -.311E+01   -.219E+02 0.335E+01 0.358E+01   0.432E+01 -.659E+00 -.705E+00   0.155E-05 0.221E-06 -.156E-04
   -.190E+02 0.291E+01 0.311E+01   0.219E+02 -.335E+01 -.358E+01   -.432E+01 0.659E+00 0.705E+00   -.155E-05 -.221E-06 0.156E-04
 -----------------------------------------------------------------------------------------------
   -.691E-11 0.540E-11 0.823E-11   0.000E+00 0.000E+00 0.000E+00   0.542E-11 0.221E-11 0.306E-11   0.759E-11 -.471E-11 -.774E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60965      5.05965      5.06379         1.439623     -0.219918     -0.235247
      5.39035      4.94035      4.93621        -1.439623      0.219918      0.235247
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349609 eV

  energy  without entropy=       -6.73349609  energy(sigma->0) =       -6.73349609
 d Force = 0.2111121E-06[-0.257E-04, 0.262E-04]  d Energy = 0.1251971E-06 0.859E-07
 d Force = 0.1702192E-05[ 0.395E-03,-0.392E-03]  d Ewald  = 0.1702231E-05-0.391E-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  =        -6.733496  see above
  kinetic energy EKIN   =         0.002704
  kin. lattice  EKIN_LAT=         0.000000  (temperature   31.38 K)
  nose potential ES     =        -0.018223
  nose kinetic   EPS    =         0.016875
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732140 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      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.4677: real time      1.4699


--------------------------------------- Ionic step      107  -------------------------------------------




--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1022: real time      0.1022
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3430: real time      0.3431

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1366687E-05  (-0.2638184E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.55683E-03    rms(broyden)= 0.55317E-03
  rms(prec ) = 0.64657E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787930
  -Hartree energ DENC   =       -26.55791904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633231
  PAW double counting   =        20.27423074      -20.31921665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848689
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349380 eV

  energy without entropy =       -6.73349380  energy(sigma->0) =       -6.73349380


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9187607E-06  (-0.6372350E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787930
  -Hartree energ DENC   =       -26.55781891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631699
  PAW double counting   =        20.27414800      -20.31913341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14857311
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349472 eV

  energy without entropy =       -6.73349472  energy(sigma->0) =       -6.73349472


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3880     alpha+bet : -0.0552

 val. band max:      -10.0742865575   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1683389564   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9059476011
 Fermi energy:        -9.9976843175

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1683      0.00000
      3       0.2094      0.00000
      4       0.9334      0.00000
      5       0.9393      0.00000
      6       1.3459      0.00000
      7       1.3752      0.00000
      8       1.3925      0.00000
      9       1.8418      0.00000
     10       2.2674      0.00000
     11       2.2794      0.00000
     12       2.6791      0.00000
     13       2.7055      0.00000
     14       2.7558      0.00000
     15       2.8381      0.00000
     16       2.8726      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.002  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.002   0.000  -0.340  -0.003
 -0.007  -0.015  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.054   0.314
 -0.406   0.059   0.007   0.008  -0.046
 -0.048   0.007   0.001   0.001  -0.005
 -0.054   0.008   0.001   0.001  -0.006
  0.314  -0.046  -0.005  -0.006   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0138: real time      0.0138
    STRESS:  cpu time      0.0860: real time      0.0860
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.41971    -2.33298    -2.23885    -2.60559     0.44250    -2.89561
  Hartree    10.33219     8.10659     8.11916    -0.33957     0.05770    -0.37756
  E(xc)      -5.63315    -5.84191    -5.84065    -0.03266     0.00558    -0.03656
  Local     -28.03146   -15.22617   -15.29822     1.97944    -0.33620     2.20007
  n-local    -5.83302    -5.09326    -5.09744     0.11576    -0.01963     0.12868
  augment     0.21028     0.25821     0.25794     0.00748    -0.00127     0.00833
  Kinetic    13.37540    20.06762    20.02979     1.04696    -0.17789     1.16421
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.15030    -0.05215    -0.05853     0.17181    -0.02921     0.19156
  in kB      -1.84298    -0.08355    -0.09378     0.27527    -0.04680     0.30692
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.843      -0.084      -0.086       0.275      -0.047       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
 -----------------------------------------------------------------------------------------------
   0.190E+02 -.291E+01 -.323E+01   -.219E+02 0.334E+01 0.372E+01   0.431E+01 -.659E+00 -.733E+00   -.389E-04 0.616E-05 -.108E-03
   -.190E+02 0.291E+01 0.323E+01   0.219E+02 -.334E+01 -.372E+01   -.431E+01 0.659E+00 0.733E+00   0.389E-04 -.616E-05 0.108E-03
 -----------------------------------------------------------------------------------------------
   -.746E-11 0.346E-11 0.517E-11   0.000E+00 0.000E+00 0.000E+00   -.200E-11 -.184E-11 0.142E-11   0.573E-11 -.584E-11 -.548E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61005      5.05959      5.06622         1.438052     -0.219677     -0.244953
      5.38995      4.94041      4.93378        -1.438052      0.219677      0.244953
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349472 eV

  energy  without entropy=       -6.73349472  energy(sigma->0) =       -6.73349472
 d Force =-0.1775343E-05[-0.260E-04, 0.224E-04]  d Energy =-0.1367469E-05-0.408E-06
 d Force = 0.1637044E-05[ 0.341E-03,-0.338E-03]  d Ewald  = 0.1637079E-05-0.350E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733495  see above
  kinetic energy EKIN   =         0.002351
  kin. lattice  EKIN_LAT=         0.000000  (temperature   27.28 K)
  nose potential ES     =        -0.014626
  nose kinetic   EPS    =         0.013627
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732143 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: 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      1.1365: real time      1.1379


--------------------------------------- Ionic step      108  -------------------------------------------




--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    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      0.1047: real time      0.1047
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3453: real time      0.3454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6678514E-06  (-0.2323286E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Broyden mixing:
  rms(total) = 0.50583E-03    rms(broyden)= 0.50192E-03
  rms(prec ) = 0.59337E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787772
  -Hartree energ DENC   =       -26.55793339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633511
  PAW double counting   =        20.27452760      -20.31951362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847299
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349313 eV

  energy without entropy =       -6.73349313  energy(sigma->0) =       -6.73349313


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3261: real time      0.3262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1083478E-05  (-0.5872105E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.34156E-03    rms(broyden)= 0.34113E-03
  rms(prec ) = 0.40810E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8387
  2.8387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787772
  -Hartree energ DENC   =       -26.55785424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632236
  PAW double counting   =        20.27454163      -20.31952705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854106
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349422 eV

  energy without entropy =       -6.73349422  energy(sigma->0) =       -6.73349422


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1161033E-05  (-0.4718416E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.35626E-04    rms(broyden)= 0.35342E-04
  rms(prec ) = 0.62071E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8664
  1.0104  2.7223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787772
  -Hartree energ DENC   =       -26.55792742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633321
  PAW double counting   =        20.27469259      -20.31967857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847934
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349538 eV

  energy without entropy =       -6.73349538  energy(sigma->0) =       -6.73349538


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6483607E-06  (-0.5135803E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787772
  -Hartree energ DENC   =       -26.55792421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633236
  PAW double counting   =        20.27465329      -20.31963923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848238
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349603 eV

  energy without entropy =       -6.73349603  energy(sigma->0) =       -6.73349603


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3895     alpha+bet : -0.0552

 val. band max:      -10.0742411906   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697123880   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9045288026
 Fermi energy:        -9.9976530913

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1697      0.00000
      3       0.2093      0.00000
      4       0.9328      0.00000
      5       0.9391      0.00000
      6       1.3449      0.00000
      7       1.3729      0.00000
      8       1.3909      0.00000
      9       1.8382      0.00000
     10       2.2652      0.00000
     11       2.2786      0.00000
     12       2.6765      0.00000
     13       2.7046      0.00000
     14       2.7567      0.00000
     15       2.8365      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
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.003  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.003   0.000  -0.340  -0.003
 -0.007  -0.015  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.055   0.314
 -0.406   0.059   0.007   0.008  -0.046
 -0.048   0.007   0.001   0.001  -0.005
 -0.055   0.008   0.001   0.001  -0.006
  0.314  -0.046  -0.005  -0.006   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0139: real time      0.0139
    STRESS:  cpu time      0.0857: real time      0.0857
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0988: real time      0.0989
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.38601    -2.33376    -2.20437    -2.60047     0.45721    -2.99189
  Hartree    10.32776     8.10648     8.12368    -0.33892     0.05960    -0.38996
  E(xc)      -5.63350    -5.84194    -5.84033    -0.03261     0.00573    -0.03751
  Local     -28.00578   -15.22556   -15.32448     1.97556    -0.34734     2.27295
  n-local    -5.83154    -5.09322    -5.09894     0.11553    -0.02028     0.13292
  augment     0.21038     0.25821     0.25783     0.00747    -0.00131     0.00860
  Kinetic    13.38865    20.06792    20.01619     1.04493    -0.18371     1.20232
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.14827    -0.05213    -0.06067     0.17150    -0.03010     0.19745
  in kB      -1.83973    -0.08352    -0.09721     0.27477    -0.04823     0.31635
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.840      -0.084      -0.090       0.275      -0.048       0.318

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.190E+02 -.290E+01 -.334E+01   -.219E+02 0.334E+01 0.384E+01   0.431E+01 -.658E+00 -.757E+00   0.400E-05 -.121E-06 -.616E-05
   -.190E+02 0.290E+01 0.334E+01   0.219E+02 -.334E+01 -.384E+01   -.431E+01 0.658E+00 0.757E+00   -.400E-05 0.121E-06 0.616E-05
 -----------------------------------------------------------------------------------------------
   -.334E-12 -.189E-12 0.157E-11   0.000E+00 0.000E+00 0.000E+00   -.775E-11 0.655E-11 -.805E-12   0.817E-13 0.247E-12 -.178E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61043      5.05953      5.06849         1.436754     -0.219481     -0.252537
      5.38957      4.94047      4.93151        -1.436754      0.219481      0.252537
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349603 eV

  energy  without entropy=       -6.73349603  energy(sigma->0) =       -6.73349603
 d Force =-0.1589155E-05[-0.193E-04, 0.161E-04]  d Energy = 0.1306259E-05-0.290E-05
 d Force = 0.1578721E-05[ 0.299E-03,-0.296E-03]  d Ewald  = 0.1578747E-05-0.260E-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  =        -6.733496  see above
  kinetic energy EKIN   =         0.002074
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.07 K)
  nose potential ES     =        -0.011416
  nose kinetic   EPS    =         0.010690
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732148 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      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7925: real time      1.7943


--------------------------------------- Ionic step      109  -------------------------------------------




--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1027: real time      0.1027
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3437: real time      0.3438

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2675616E-06  (-0.2053818E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.49085E-03    rms(broyden)= 0.48776E-03
  rms(prec ) = 0.55969E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787619
  -Hartree energ DENC   =       -26.55791443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633102
  PAW double counting   =        20.27456316      -20.31954902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848899
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349565 eV

  energy without entropy =       -6.73349565  energy(sigma->0) =       -6.73349565


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7776774E-06  (-0.5354360E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787619
  -Hartree energ DENC   =       -26.55788626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632670
  PAW double counting   =        20.27462592      -20.31961161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851379
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349642 eV

  energy without entropy =       -6.73349642  energy(sigma->0) =       -6.73349642


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3889     alpha+bet : -0.0552

 val. band max:      -10.0742568947   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1692303098   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9050265849
 Fermi energy:        -9.9976533590

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1692      0.00000
      3       0.2093      0.00000
      4       0.9329      0.00000
      5       0.9381      0.00000
      6       1.3438      0.00000
      7       1.3746      0.00000
      8       1.3926      0.00000
      9       1.8407      0.00000
     10       2.2670      0.00000
     11       2.2798      0.00000
     12       2.6814      0.00000
     13       2.7038      0.00000
     14       2.7515      0.00000
     15       2.8358      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
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.003  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.003   0.000  -0.340  -0.003
 -0.007  -0.015  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.057   0.313
 -0.406   0.059   0.007   0.008  -0.046
 -0.048   0.007   0.001   0.001  -0.005
 -0.057   0.008   0.001   0.001  -0.006
  0.313  -0.046  -0.005  -0.006   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1366: real time      0.1366
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0138: real time      0.0138
    STRESS:  cpu time      0.0857: real time      0.0857
    FORHAR:  cpu time      0.0121: real time      0.0121
    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      14.35322    -2.33453    -2.17081    -2.59549     0.47104    -3.08235
  Hartree    10.32337     8.10638     8.12818    -0.33826     0.06141    -0.40186
  E(xc)      -5.63398    -5.84194    -5.83982    -0.03254     0.00594    -0.03887
  Local     -27.98065   -15.22497   -15.35021     1.97177    -0.35787     2.34188
  n-local    -5.83008    -5.09319    -5.10044     0.11531    -0.02090     0.13697
  augment     0.21048     0.25821     0.25772     0.00745    -0.00135     0.00887
  Kinetic    13.40191    20.06824    20.00265     1.04291    -0.18933     1.23911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.14599    -0.05206    -0.06298     0.17115    -0.03106     0.20376
  in kB      -1.83608    -0.08340    -0.10091     0.27422    -0.04977     0.32647
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.836      -0.083      -0.095       0.274      -0.050       0.328

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.190E+02 -.290E+01 -.344E+01   -.218E+02 0.334E+01 0.396E+01   0.430E+01 -.658E+00 -.781E+00   -.212E-04 0.335E-05 -.852E-04
   -.190E+02 0.290E+01 0.344E+01   0.218E+02 -.334E+01 -.396E+01   -.430E+01 0.658E+00 0.781E+00   0.212E-04 -.335E-05 0.852E-04
 -----------------------------------------------------------------------------------------------
   0.203E-10 -.630E-11 -.155E-10   0.000E+00 0.000E+00 0.000E+00   -.241E-11 0.166E-11 0.571E-11   -.142E-10 0.976E-11 0.165E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61080      5.05947      5.07063         1.435261     -0.219254     -0.261118
      5.38920      4.94053      4.92937        -1.435261      0.219254      0.261118
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349642 eV

  energy  without entropy=       -6.73349642  energy(sigma->0) =       -6.73349642
 d Force =-0.1306359E-05[-0.202E-04, 0.176E-04]  d Energy = 0.3968783E-06-0.170E-05
 d Force = 0.1530380E-05[ 0.266E-03,-0.263E-03]  d Ewald  = 0.1530404E-05-0.244E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1384: real time      0.1385


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733496  see above
  kinetic energy EKIN   =         0.001858
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.56 K)
  nose potential ES     =        -0.008598
  nose kinetic   EPS    =         0.008085
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732151 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0837: real time      0.0837
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1380: real time      1.1396


--------------------------------------- Ionic step      110  -------------------------------------------




--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0690
    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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3451

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3958013E-06  (-0.1865217E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.44997E-03    rms(broyden)= 0.44643E-03
  rms(prec ) = 0.52568E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787470
  -Hartree energ DENC   =       -26.55792865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633367
  PAW double counting   =        20.27485591      -20.31984188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847542
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349525 eV

  energy without entropy =       -6.73349525  energy(sigma->0) =       -6.73349525


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    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      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7596081E-06  (-0.4688377E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787470
  -Hartree energ DENC   =       -26.55795228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633675
  PAW double counting   =        20.27499360      -20.31997956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845566
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349601 eV

  energy without entropy =       -6.73349601  energy(sigma->0) =       -6.73349601


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3885     alpha+bet : -0.0552

 val. band max:      -10.0742278285   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688010331   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9054267954
 Fermi energy:        -9.9976273897

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1688      0.00000
      3       0.2093      0.00000
      4       0.9331      0.00000
      5       0.9392      0.00000
      6       1.3450      0.00000
      7       1.3746      0.00000
      8       1.3925      0.00000
      9       1.8406      0.00000
     10       2.2671      0.00000
     11       2.2799      0.00000
     12       2.6797      0.00000
     13       2.7050      0.00000
     14       2.7544      0.00000
     15       2.8369      0.00000
     16       2.8723      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.003  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.003   0.000  -0.340  -0.003
 -0.007  -0.015  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.059   0.313
 -0.406   0.059   0.007   0.009  -0.046
 -0.048   0.007   0.001   0.001  -0.005
 -0.059   0.009   0.001   0.001  -0.007
  0.313  -0.046  -0.005  -0.007   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1344: real time      0.1346
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.32117    -2.33528    -2.13802    -2.59063     0.48412    -3.16793
  Hartree    10.31909     8.10627     8.13255    -0.33763     0.06312    -0.41302
  E(xc)      -5.63439    -5.84196    -5.83943    -0.03247     0.00610    -0.03993
  Local     -27.95613   -15.22439   -15.37528     1.96808    -0.36781     2.40690
  n-local    -5.82866    -5.09315    -5.10189     0.11509    -0.02148     0.14077
  augment     0.21057     0.25821     0.25762     0.00744    -0.00139     0.00912
  Kinetic    13.41473    20.06853    19.98949     1.04095    -0.19459     1.27352
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.14387    -0.05202    -0.06521     0.17083    -0.03194     0.20944
  in kB      -1.83269    -0.08335    -0.10448     0.27370    -0.05117     0.33555
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.833      -0.083      -0.099       0.274      -0.051       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
 -----------------------------------------------------------------------------------------------
   0.190E+02 -.290E+01 -.354E+01   -.218E+02 0.334E+01 0.408E+01   0.430E+01 -.657E+00 -.804E+00   -.691E-05 0.138E-05 -.978E-04
   -.190E+02 0.290E+01 0.354E+01   0.218E+02 -.334E+01 -.408E+01   -.430E+01 0.657E+00 0.804E+00   0.691E-05 -.138E-05 0.978E-04
 -----------------------------------------------------------------------------------------------
   0.544E-11 -.664E-11 0.505E-11   0.000E+00 0.000E+00 0.000E+00   -.428E-11 0.363E-11 0.625E-11   -.841E-11 0.773E-11 -.108E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61117      5.05942      5.07266         1.433921     -0.219051     -0.268567
      5.38883      4.94058      4.92734        -1.433921      0.219051      0.268567
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349601 eV

  energy  without entropy=       -6.73349601  energy(sigma->0) =       -6.73349601
 d Force =-0.2618404E-05[-0.182E-04, 0.130E-04]  d Energy =-0.4138706E-06-0.220E-05
 d Force = 0.1489819E-05[ 0.240E-03,-0.237E-03]  d Ewald  = 0.1489839E-05-0.199E-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  =        -6.733496  see above
  kinetic energy EKIN   =         0.001689
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.60 K)
  nose potential ES     =        -0.006173
  nose kinetic   EPS    =         0.005826
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732155 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0019
 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      1.1315: real time      1.1344


--------------------------------------- Ionic step      111  -------------------------------------------




--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0684
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1108: real time      0.1108
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3509: real time      0.3510

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4392366E-06  (-0.1708907E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.42944E-03    rms(broyden)= 0.42603E-03
  rms(prec ) = 0.50383E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787324
  -Hartree energ DENC   =       -26.55791493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633166
  PAW double counting   =        20.27497716      -20.31996301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848535
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349481 eV

  energy without entropy =       -6.73349481  energy(sigma->0) =       -6.73349481


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0517
    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      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7827704E-06  (-0.4296171E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787324
  -Hartree energ DENC   =       -26.55786326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632335
  PAW double counting   =        20.27502875      -20.32001424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852988
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349559 eV

  energy without entropy =       -6.73349559  energy(sigma->0) =       -6.73349559


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3887     alpha+bet : -0.0552

 val. band max:      -10.0742649393   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1690070127   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9052579267
 Fermi energy:        -9.9976709378

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1690      0.00000
      3       0.2092      0.00000
      4       0.9331      0.00000
      5       0.9401      0.00000
      6       1.3455      0.00000
      7       1.3738      0.00000
      8       1.3917      0.00000
      9       1.8390      0.00000
     10       2.2661      0.00000
     11       2.2795      0.00000
     12       2.6773      0.00000
     13       2.7054      0.00000
     14       2.7571      0.00000
     15       2.8371      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
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.003  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.003   0.000  -0.340  -0.003
 -0.007  -0.015  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.060   0.313
 -0.406   0.059   0.007   0.009  -0.046
 -0.048   0.007   0.001   0.001  -0.005
 -0.060   0.009   0.001   0.001  -0.007
  0.313  -0.046  -0.005  -0.007   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1422: real time      0.1423
    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      0.0116: real time      0.0116
    MIXING:  cpu time      0.0958: real time      0.0958
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.28966    -2.33601    -2.10578    -2.58586     0.49659    -3.24954
  Hartree    10.31492     8.10618     8.13683    -0.33701     0.06475    -0.42365
  E(xc)      -5.63477    -5.84195    -5.83901    -0.03241     0.00626    -0.04094
  Local     -27.93206   -15.22384   -15.39993     1.96446    -0.37729     2.46889
  n-local    -5.82727    -5.09313    -5.10332     0.11488    -0.02203     0.14439
  augment     0.21067     0.25821     0.25752     0.00743    -0.00142     0.00935
  Kinetic    13.42732    20.06883    19.97664     1.03904    -0.19960     1.30631
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.14179    -0.05195    -0.06730     0.17052    -0.03275     0.21482
  in kB      -1.82934    -0.08324    -0.10782     0.27320    -0.05248     0.34418
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.829      -0.083      -0.103       0.273      -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
 -----------------------------------------------------------------------------------------------
   0.189E+02 -.289E+01 -.364E+01   -.218E+02 0.333E+01 0.419E+01   0.429E+01 -.656E+00 -.825E+00   -.263E-04 0.463E-05 -.868E-04
   -.189E+02 0.289E+01 0.364E+01   0.218E+02 -.333E+01 -.419E+01   -.429E+01 0.656E+00 0.825E+00   0.263E-04 -.463E-05 0.868E-04
 -----------------------------------------------------------------------------------------------
   -.149E-11 -.493E-11 -.720E-11   0.000E+00 0.000E+00 0.000E+00   -.206E-11 -.767E-11 0.142E-11   0.168E-11 0.291E-11 0.859E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61153      5.05936      5.07460         1.432596     -0.218849     -0.275692
      5.38847      4.94064      4.92540        -1.432596      0.218849      0.275692
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349559 eV

  energy  without entropy=       -6.73349559  energy(sigma->0) =       -6.73349559
 d Force =-0.2375027E-05[-0.167E-04, 0.119E-04]  d Energy =-0.4160743E-06-0.196E-05
 d Force = 0.1458428E-05[ 0.220E-03,-0.217E-03]  d Ewald  = 0.1458449E-05-0.202E-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  =        -6.733496  see above
  kinetic energy EKIN   =         0.001559
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.09 K)
  nose potential ES     =        -0.004147
  nose kinetic   EPS    =         0.003926
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732157 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      0.0875: real time      0.0875
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0099
     LOOP+:  cpu time      1.1495: real time      1.1512


--------------------------------------- Ionic step      112  -------------------------------------------




--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1077: real time      0.1077
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3467: real time      0.3468

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8922044E-08  (-0.1589960E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394104 magnetization 

 Broyden mixing:
  rms(total) = 0.41769E-03    rms(broyden)= 0.41441E-03
  rms(prec ) = 0.49020E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787180
  -Hartree energ DENC   =       -26.55792909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633416
  PAW double counting   =        20.27523223      -20.32021821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847213
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349480 eV

  energy without entropy =       -6.73349480  energy(sigma->0) =       -6.73349480


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7684879E-06  (-0.3966415E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394104 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787180
  -Hartree energ DENC   =       -26.55786293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632354
  PAW double counting   =        20.27523914      -20.32022462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852892
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349557 eV

  energy without entropy =       -6.73349557  energy(sigma->0) =       -6.73349557


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3893     alpha+bet : -0.0552

 val. band max:      -10.0742644603   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1694443635   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9048200969
 Fermi energy:        -9.9976746582

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1694      0.00000
      3       0.2091      0.00000
      4       0.9330      0.00000
      5       0.9403      0.00000
      6       1.3452      0.00000
      7       1.3731      0.00000
      8       1.3911      0.00000
      9       1.8376      0.00000
     10       2.2653      0.00000
     11       2.2793      0.00000
     12       2.6762      0.00000
     13       2.7052      0.00000
     14       2.7577      0.00000
     15       2.8366      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
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.003  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.003   0.000  -0.340  -0.003
 -0.007  -0.015  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.062   0.313
 -0.406   0.059   0.007   0.009  -0.046
 -0.048   0.007   0.001   0.001  -0.005
 -0.062   0.009   0.001   0.001  -0.007
  0.313  -0.046  -0.005  -0.007   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1419: real time      0.1420
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0975: 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      14.25852    -2.33673    -2.07392    -2.58115     0.50858    -3.32795
  Hartree    10.31078     8.10609     8.14107    -0.33639     0.06631    -0.43387
  E(xc)      -5.63516    -5.84196    -5.83861    -0.03236     0.00640    -0.04191
  Local     -27.90826   -15.22329   -15.42428     1.96088    -0.38639     2.52846
  n-local    -5.82590    -5.09309    -5.10472     0.11467    -0.02256     0.14788
  augment     0.21076     0.25822     0.25742     0.00741    -0.00146     0.00958
  Kinetic    13.43976    20.06913    19.96391     1.03714    -0.20442     1.33780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.13974    -0.05190    -0.06940     0.17021    -0.03354     0.21998
  in kB      -1.82607    -0.08315    -0.11119     0.27270    -0.05374     0.35244
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.826      -0.083      -0.107       0.273      -0.054       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
 -----------------------------------------------------------------------------------------------
   0.189E+02 -.289E+01 -.373E+01   -.218E+02 0.333E+01 0.429E+01   0.429E+01 -.656E+00 -.846E+00   -.256E-04 0.426E-05 -.833E-04
   -.189E+02 0.289E+01 0.373E+01   0.218E+02 -.333E+01 -.429E+01   -.429E+01 0.656E+00 0.846E+00   0.256E-04 -.426E-05 0.833E-04
 -----------------------------------------------------------------------------------------------
   0.206E-11 -.172E-11 0.426E-12   0.000E+00 0.000E+00 0.000E+00   0.155E-11 0.826E-12 -.391E-11   -.174E-11 0.876E-12 -.150E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61188      5.05931      5.07647         1.431282     -0.218651     -0.282569
      5.38812      4.94069      4.92353        -1.431282      0.218651      0.282569
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349557 eV

  energy  without entropy=       -6.73349557  energy(sigma->0) =       -6.73349557
 d Force =-0.2196123E-05[-0.155E-04, 0.111E-04]  d Energy =-0.2320458E-07-0.217E-05
 d Force = 0.1436285E-05[ 0.205E-03,-0.202E-03]  d Ewald  = 0.1436300E-05-0.159E-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  =        -6.733496  see above
  kinetic energy EKIN   =         0.001462
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.96 K)
  nose potential ES     =        -0.002520
  nose kinetic   EPS    =         0.002394
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732160 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      0.0860: real time      0.0860
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1468: real time      1.1483


--------------------------------------- Ionic step      113  -------------------------------------------




--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0690
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1066: real time      0.1066
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3467

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1839775E-06  (-0.1502427E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.40812E-03    rms(broyden)= 0.40494E-03
  rms(prec ) = 0.47907E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787038
  -Hartree energ DENC   =       -26.55792799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633413
  PAW double counting   =        20.27539576      -20.32038172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847196
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349499 eV

  energy without entropy =       -6.73349499  energy(sigma->0) =       -6.73349499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7314187E-06  (-0.3666736E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787038
  -Hartree energ DENC   =       -26.55786629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632446
  PAW double counting   =        20.27538828      -20.32037380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852517
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349572 eV

  energy without entropy =       -6.73349572  energy(sigma->0) =       -6.73349572


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3896     alpha+bet : -0.0552

 val. band max:      -10.0742625853   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697187123   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9045438730
 Fermi energy:        -9.9976746933

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1697      0.00000
      3       0.2091      0.00000
      4       0.9328      0.00000
      5       0.9403      0.00000
      6       1.3449      0.00000
      7       1.3726      0.00000
      8       1.3909      0.00000
      9       1.8367      0.00000
     10       2.2649      0.00000
     11       2.2793      0.00000
     12       2.6759      0.00000
     13       2.7050      0.00000
     14       2.7576      0.00000
     15       2.8361      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
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.003  -0.015
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.003   0.000  -0.340  -0.003
 -0.007  -0.015  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.063   0.312
 -0.406   0.059   0.007   0.009  -0.045
 -0.048   0.007   0.001   0.001  -0.005
 -0.063   0.009   0.001   0.001  -0.007
  0.312  -0.045  -0.005  -0.007   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1381: real time      0.1382
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0968: 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      14.22753    -2.33744    -2.04222    -2.57648     0.52019    -3.40388
  Hartree    10.30666     8.10599     8.14528    -0.33578     0.06782    -0.44376
  E(xc)      -5.63554    -5.84197    -5.83822    -0.03230     0.00655    -0.04286
  Local     -27.88457   -15.22274   -15.44852     1.95732    -0.39521     2.58613
  n-local    -5.82453    -5.09306    -5.10612     0.11446    -0.02308     0.15125
  augment     0.21085     0.25822     0.25732     0.00740    -0.00149     0.00979
  Kinetic    13.45215    20.06942    19.95124     1.03526    -0.20908     1.36829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.13770    -0.05185    -0.07149     0.16989    -0.03431     0.22497
  in kB      -1.82280    -0.08307    -0.11455     0.27220    -0.05496     0.36044
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.823      -0.083      -0.110       0.272      -0.055       0.361

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.189E+02 -.289E+01 -.382E+01   -.218E+02 0.333E+01 0.439E+01   0.429E+01 -.655E+00 -.866E+00   -.255E-04 0.405E-05 -.806E-04
   -.189E+02 0.289E+01 0.382E+01   0.218E+02 -.333E+01 -.439E+01   -.429E+01 0.655E+00 0.866E+00   0.255E-04 -.405E-05 0.806E-04
 -----------------------------------------------------------------------------------------------
   0.358E-11 -.494E-11 -.415E-12   0.000E+00 0.000E+00 0.000E+00   -.604E-11 -.197E-11 -.649E-11   -.184E-11 0.288E-11 0.409E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61224      5.05925      5.07828         1.429978     -0.218455     -0.289248
      5.38776      4.94075      4.92172        -1.429978      0.218455      0.289248
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349572 eV

  energy  without entropy=       -6.73349572  energy(sigma->0) =       -6.73349572
 d Force =-0.2063566E-05[-0.147E-04, 0.105E-04]  d Energy = 0.1469084E-06-0.221E-05
 d Force = 0.1423461E-05[ 0.194E-03,-0.191E-03]  d Ewald  = 0.1423478E-05-0.167E-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  =        -6.733496  see above
  kinetic energy EKIN   =         0.001392
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.15 K)
  nose potential ES     =        -0.001294
  nose kinetic   EPS    =         0.001235
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732163 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      0.0917: real time      0.0917
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0101: real time      0.0101
     LOOP+:  cpu time      1.1442: real time      1.1458


--------------------------------------- Ionic step      114  -------------------------------------------




--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0686
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1111: real time      0.1112
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3515: real time      0.3516

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2459843E-06  (-0.1441795E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.40112E-03    rms(broyden)= 0.39800E-03
  rms(prec ) = 0.47053E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786895
  -Hartree energ DENC   =       -26.55792835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633417
  PAW double counting   =        20.27555366      -20.32053962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847047
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349523 eV

  energy without entropy =       -6.73349523  energy(sigma->0) =       -6.73349523


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0514
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0266: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6965027E-06  (-0.3446666E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786895
  -Hartree energ DENC   =       -26.55786119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632387
  PAW double counting   =        20.27552388      -20.32050940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852847
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349593 eV

  energy without entropy =       -6.73349593  energy(sigma->0) =       -6.73349593


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3897     alpha+bet : -0.0552

 val. band max:      -10.0742642366   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1698482752   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9044159614
 Fermi energy:        -9.9976769396

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1698      0.00000
      3       0.2091      0.00000
      4       0.9328      0.00000
      5       0.9404      0.00000
      6       1.3446      0.00000
      7       1.3725      0.00000
      8       1.3908      0.00000
      9       1.8363      0.00000
     10       2.2648      0.00000
     11       2.2794      0.00000
     12       2.6760      0.00000
     13       2.7049      0.00000
     14       2.7573      0.00000
     15       2.8357      0.00000
     16       2.8701      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.001  -0.007
 -4.033  -6.864   0.002   0.003  -0.014
  0.001   0.002  -0.341   0.000  -0.002
  0.001   0.003   0.000  -0.340  -0.003
 -0.007  -0.014  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.065   0.312
 -0.406   0.059   0.007   0.009  -0.045
 -0.048   0.007   0.001   0.001  -0.005
 -0.065   0.009   0.001   0.001  -0.007
  0.312  -0.045  -0.005  -0.007   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1434: real time      0.1434
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0849: real time      0.0849
    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      14.19649    -2.33816    -2.01047    -2.57179     0.53152    -3.47799
  Hartree    10.30254     8.10590     8.14950    -0.33517     0.06930    -0.45342
  E(xc)      -5.63593    -5.84198    -5.83782    -0.03224     0.00669    -0.04379
  Local     -27.86084   -15.22220   -15.47279     1.95377    -0.40382     2.64243
  n-local    -5.82316    -5.09303    -5.10753     0.11426    -0.02358     0.15454
  augment     0.21094     0.25822     0.25723     0.00739    -0.00152     0.01000
  Kinetic    13.46455    20.06971    19.93856     1.03338    -0.21363     1.39806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.13565    -0.05180    -0.07358     0.16959    -0.03505     0.22985
  in kB      -1.81952    -0.08299    -0.11789     0.27171    -0.05616     0.36826
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.819      -0.083      -0.114       0.272      -0.056       0.369

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.390E+01   -.217E+02 0.332E+01 0.449E+01   0.428E+01 -.655E+00 -.886E+00   -.274E-04 0.434E-05 -.785E-04
   -.189E+02 0.289E+01 0.390E+01   0.217E+02 -.332E+01 -.449E+01   -.428E+01 0.655E+00 0.886E+00   0.274E-04 -.434E-05 0.785E-04
 -----------------------------------------------------------------------------------------------
   -.244E-10 -.520E-11 0.140E-11   0.000E+00 0.000E+00 0.000E+00   -.614E-11 -.132E-11 -.348E-11   0.191E-10 0.102E-11 -.136E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61259      5.05920      5.08006         1.428673     -0.218259     -0.295786
      5.38741      4.94080      4.91994        -1.428673      0.218259      0.295786
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349593 eV

  energy  without entropy=       -6.73349593  energy(sigma->0) =       -6.73349593
 d Force =-0.1953230E-05[-0.140E-04, 0.101E-04]  d Energy = 0.2110683E-06-0.216E-05
 d Force = 0.1420100E-05[ 0.186E-03,-0.183E-03]  d Ewald  = 0.1429937E-05-0.984E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1385: real time      0.1385


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733496  see above
  kinetic energy EKIN   =         0.001346
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.62 K)
  nose potential ES     =        -0.000470
  nose kinetic   EPS    =         0.000455
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732165 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0875: real time      0.0875
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.1560: real time      1.1575


--------------------------------------- Ionic step      115  -------------------------------------------




--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1075: real time      0.1075
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3478: real time      0.3480

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2321194E-06  (-0.1405248E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.39671E-03    rms(broyden)= 0.39364E-03
  rms(prec ) = 0.46519E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786752
  -Hartree energ DENC   =       -26.55793177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633471
  PAW double counting   =        20.27572043      -20.32070641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846637
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349546 eV

  energy without entropy =       -6.73349546  energy(sigma->0) =       -6.73349546


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6693782E-06  (-0.3341396E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786752
  -Hartree energ DENC   =       -26.55785731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632347
  PAW double counting   =        20.27566513      -20.32065066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349613 eV

  energy without entropy =       -6.73349613  energy(sigma->0) =       -6.73349613


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3898     alpha+bet : -0.0552

 val. band max:      -10.0742653613   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1698984580   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9043669033
 Fermi energy:        -9.9976781735

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1699      0.00000
      3       0.2090      0.00000
      4       0.9327      0.00000
      5       0.9404      0.00000
      6       1.3444      0.00000
      7       1.3724      0.00000
      8       1.3909      0.00000
      9       1.8361      0.00000
     10       2.2648      0.00000
     11       2.2795      0.00000
     12       2.6762      0.00000
     13       2.7049      0.00000
     14       2.7570      0.00000
     15       2.8355      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
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.003  -0.014
  0.001   0.002  -0.341   0.000  -0.002
  0.002   0.003   0.000  -0.340  -0.003
 -0.007  -0.014  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.066   0.312
 -0.406   0.059   0.007   0.010  -0.045
 -0.048   0.007   0.001   0.001  -0.005
 -0.066   0.010   0.001   0.002  -0.007
  0.312  -0.045  -0.005  -0.007   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0116: real time      0.0117
    MIXING:  cpu time      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.16519    -2.33888    -1.97845    -2.56708     0.54266    -3.55087
  Hartree    10.29838     8.10580     8.15376    -0.33456     0.07075    -0.46292
  E(xc)      -5.63632    -5.84199    -5.83742    -0.03218     0.00683    -0.04470
  Local     -27.83692   -15.22165   -15.49727     1.95019    -0.41229     2.69780
  n-local    -5.82177    -5.09300    -5.10894     0.11405    -0.02408     0.15778
  augment     0.21104     0.25822     0.25713     0.00738    -0.00156     0.01021
  Kinetic    13.47707    20.06999    19.92576     1.03148    -0.21811     1.42734
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.13359    -0.05175    -0.07569     0.16927    -0.03579     0.23464
  in kB      -1.81621    -0.08291    -0.12126     0.27121    -0.05734     0.37594
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.816      -0.083      -0.117       0.271      -0.057       0.377

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.189E+02 -.288E+01 -.399E+01   -.217E+02 0.332E+01 0.459E+01   0.428E+01 -.654E+00 -.905E+00   -.288E-04 0.466E-05 -.772E-04
   -.189E+02 0.288E+01 0.399E+01   0.217E+02 -.332E+01 -.459E+01   -.428E+01 0.654E+00 0.905E+00   0.288E-04 -.466E-05 0.772E-04
 -----------------------------------------------------------------------------------------------
   -.320E-10 -.745E-11 0.183E-11   0.000E+00 0.000E+00 0.000E+00   -.768E-11 -.385E-11 -.482E-13   0.246E-10 0.330E-11 -.334E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61295      5.05915      5.08181         1.427352     -0.218061     -0.302242
      5.38705      4.94085      4.91819        -1.427352      0.218061      0.302242
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349613 eV

  energy  without entropy=       -6.73349613  energy(sigma->0) =       -6.73349613
 d Force =-0.1877295E-05[-0.137E-04, 0.993E-05]  d Energy = 0.2049949E-06-0.208E-05
 d Force = 0.1426500E-05[ 0.181E-03,-0.179E-03]  d Ewald  = 0.1426514E-05-0.143E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1380: real time      0.1380


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733496  see above
  kinetic energy EKIN   =         0.001323
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.35 K)
  nose potential ES     =        -0.000050
  nose kinetic   EPS    =         0.000056
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732167 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      0.0832: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1369: real time      1.1387


--------------------------------------- Ionic step      116  -------------------------------------------




--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    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      0.1048: real time      0.1048
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3446: real time      0.3447

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2142650E-06  (-0.1391359E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.39523E-03    rms(broyden)= 0.39217E-03
  rms(prec ) = 0.46331E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786608
  -Hartree energ DENC   =       -26.55793427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633513
  PAW double counting   =        20.27588478      -20.32087077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846306
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349568 eV

  energy without entropy =       -6.73349568  energy(sigma->0) =       -6.73349568


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: 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) :-0.6456799E-06  (-0.3286254E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786608
  -Hartree energ DENC   =       -26.55784997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632253
  PAW double counting   =        20.27580754      -20.32079304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853589
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349632 eV

  energy without entropy =       -6.73349632  energy(sigma->0) =       -6.73349632


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3898     alpha+bet : -0.0552

 val. band max:      -10.0742679466   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699136069   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9043543397
 Fermi energy:        -9.9976807866

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1699      0.00000
      3       0.2090      0.00000
      4       0.9327      0.00000
      5       0.9405      0.00000
      6       1.3444      0.00000
      7       1.3723      0.00000
      8       1.3909      0.00000
      9       1.8360      0.00000
     10       2.2648      0.00000
     11       2.2797      0.00000
     12       2.6764      0.00000
     13       2.7049      0.00000
     14       2.7568      0.00000
     15       2.8354      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
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.003  -0.014
  0.001   0.002  -0.341   0.000  -0.002
  0.002   0.003   0.000  -0.340  -0.003
 -0.007  -0.014  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.067   0.311
 -0.406   0.059   0.007   0.010  -0.045
 -0.048   0.007   0.001   0.001  -0.005
 -0.067   0.010   0.001   0.002  -0.008
  0.311  -0.045  -0.005  -0.008   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1343
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    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      14.13340    -2.33961    -1.94593    -2.56230     0.55372    -3.62312
  Hartree    10.29416     8.10571     8.15808    -0.33393     0.07219    -0.47233
  E(xc)      -5.63671    -5.84200    -5.83702    -0.03212     0.00697    -0.04560
  Local     -27.81261   -15.22109   -15.52213     1.94655    -0.42068     2.75268
  n-local    -5.82037    -5.09296    -5.11038     0.11383    -0.02457     0.16099
  augment     0.21113     0.25822     0.25704     0.00736    -0.00159     0.01042
  Kinetic    13.48977    20.07028    19.91277     1.02956    -0.22255     1.45637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.13149    -0.05170    -0.07782     0.16896    -0.03651     0.23940
  in kB      -1.81285    -0.08284    -0.12469     0.27070    -0.05850     0.38356
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.813      -0.083      -0.121       0.271      -0.059       0.384

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.407E+01   -.217E+02 0.332E+01 0.469E+01   0.428E+01 -.653E+00 -.924E+00   -.306E-04 0.501E-05 -.763E-04
   -.189E+02 0.288E+01 0.407E+01   0.217E+02 -.332E+01 -.469E+01   -.428E+01 0.653E+00 0.924E+00   0.306E-04 -.501E-05 0.763E-04
 -----------------------------------------------------------------------------------------------
   -.556E-10 -.178E-12 0.746E-11   0.000E+00 0.000E+00 0.000E+00   -.874E-11 -.226E-12 0.831E-12   0.433E-10 -.111E-11 -.592E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61331      5.05909      5.08356         1.426006     -0.217860     -0.308663
      5.38669      4.94091      4.91644        -1.426006      0.217860      0.308663
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349632 eV

  energy  without entropy=       -6.73349632  energy(sigma->0) =       -6.73349632
 d Force =-0.1837164E-05[-0.135E-04, 0.986E-05]  d Energy = 0.1905667E-06-0.203E-05
 d Force = 0.1443089E-05[ 0.180E-03,-0.177E-03]  d Ewald  = 0.1443103E-05-0.148E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1370: real time      0.1371


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733496  see above
  kinetic energy EKIN   =         0.001320
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.32 K)
  nose potential ES     =        -0.000033
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732170 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1306: real time      1.1321


--------------------------------------- Ionic step      117  -------------------------------------------




--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3486: real time      0.3487

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1850376E-05  (-0.5137250E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.24355E-04    rms(broyden)= 0.24060E-04
  rms(prec ) = 0.49854E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786462
  -Hartree energ DENC   =       -26.55793228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633416
  PAW double counting   =        20.27620015      -20.32118613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846448
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349753 eV

  energy without entropy =       -6.73349753  energy(sigma->0) =       -6.73349753


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4955928E-06  (-0.3293437E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786462
  -Hartree energ DENC   =       -26.55792266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633243
  PAW double counting   =        20.27615621      -20.32114213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847293
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349802 eV

  energy without entropy =       -6.73349802  energy(sigma->0) =       -6.73349802


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3899     alpha+bet : -0.0552

 val. band max:      -10.0742364634   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1700712054   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9041652580
 Fermi energy:        -9.9976486402

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1701      0.00000
      3       0.2090      0.00000
      4       0.9325      0.00000
      5       0.9396      0.00000
      6       1.3438      0.00000
      7       1.3722      0.00000
      8       1.3914      0.00000
      9       1.8367      0.00000
     10       2.2653      0.00000
     11       2.2800      0.00000
     12       2.6785      0.00000
     13       2.7043      0.00000
     14       2.7540      0.00000
     15       2.8348      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
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.003  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.003   0.001  -0.340  -0.003
 -0.007  -0.014  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.069   0.311
 -0.406   0.059   0.007   0.010  -0.045
 -0.048   0.007   0.001   0.001  -0.005
 -0.069   0.010   0.001   0.002  -0.008
  0.311  -0.045  -0.005  -0.008   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1356: 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      0.0852: real time      0.0852
    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      14.10087    -2.34035    -1.91266    -2.55741     0.56476    -3.69528
  Hartree    10.28987     8.10560     8.16243    -0.33330     0.07361    -0.48162
  E(xc)      -5.63706    -5.84202    -5.83669    -0.03207     0.00708    -0.04633
  Local     -27.78782   -15.22052   -15.54746     1.94285    -0.42904     2.80731
  n-local    -5.81894    -5.09292    -5.11183     0.11362    -0.02505     0.16416
  augment     0.21123     0.25822     0.25694     0.00735    -0.00162     0.01062
  Kinetic    13.50256    20.07054    19.89964     1.02763    -0.22692     1.48494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.12953    -0.05170    -0.07988     0.16866    -0.03718     0.24381
  in kB      -1.80971    -0.08283    -0.12798     0.27023    -0.05958     0.39062
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.810      -0.083      -0.124       0.270      -0.060       0.391

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.188E+02 -.288E+01 -.416E+01   -.217E+02 0.331E+01 0.479E+01   0.427E+01 -.653E+00 -.943E+00   0.605E-05 -.362E-06 -.483E-05
   -.188E+02 0.288E+01 0.416E+01   0.217E+02 -.331E+01 -.479E+01   -.427E+01 0.653E+00 0.943E+00   -.605E-05 0.362E-06 0.483E-05
 -----------------------------------------------------------------------------------------------
   0.229E-10 -.381E-11 -.471E-11   0.000E+00 0.000E+00 0.000E+00   0.743E-12 -.345E-12 -.896E-12   -.169E-10 0.317E-11 0.324E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61369      5.05904      5.08530         1.424727     -0.217669     -0.314547
      5.38631      4.94096      4.91470        -1.424727      0.217669      0.314547
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349802 eV

  energy  without entropy=       -6.73349802  energy(sigma->0) =       -6.73349802
 d Force =-0.8193520E-06[-0.116E-04, 0.995E-05]  d Energy = 0.1700289E-05-0.252E-05
 d Force = 0.1470411E-05[ 0.181E-03,-0.178E-03]  d Ewald  = 0.1460607E-05 0.980E-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  =        -6.733498  see above
  kinetic energy EKIN   =         0.001339
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.54 K)
  nose potential ES     =        -0.000420
  nose kinetic   EPS    =         0.000407
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732172 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      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1383: real time      1.1401


--------------------------------------- Ionic step      118  -------------------------------------------




--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0677
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3451

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4381653E-06  (-0.1422812E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.41383E-03    rms(broyden)= 0.41127E-03
  rms(prec ) = 0.47139E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786311
  -Hartree energ DENC   =       -26.55790077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632921
  PAW double counting   =        20.27605812      -20.32104391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849016
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349797 eV

  energy without entropy =       -6.73349797  energy(sigma->0) =       -6.73349797


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    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
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4612900E-06  (-0.3689836E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786311
  -Hartree energ DENC   =       -26.55788776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632733
  PAW double counting   =        20.27609725      -20.32108300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850179
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349843 eV

  energy without entropy =       -6.73349843  energy(sigma->0) =       -6.73349843


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3888     alpha+bet : -0.0552

 val. band max:      -10.0742508937   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691869750   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9050639187
 Fermi energy:        -9.9976446025

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1692      0.00000
      3       0.2091      0.00000
      4       0.9328      0.00000
      5       0.9385      0.00000
      6       1.3433      0.00000
      7       1.3745      0.00000
      8       1.3935      0.00000
      9       1.8403      0.00000
     10       2.2676      0.00000
     11       2.2810      0.00000
     12       2.6833      0.00000
     13       2.7038      0.00000
     14       2.7494      0.00000
     15       2.8350      0.00000
     16       2.8733      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.003  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.003   0.001  -0.340  -0.003
 -0.007  -0.014  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.048  -0.070   0.311
 -0.406   0.059   0.007   0.010  -0.045
 -0.048   0.007   0.001   0.001  -0.005
 -0.070   0.010   0.001   0.002  -0.008
  0.311  -0.045  -0.005  -0.008   0.035


------------------------ 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      0.0131: 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      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.06732    -2.34112    -1.87834    -2.55237     0.57588    -3.76798
  Hartree    10.28538     8.10550     8.16704    -0.33264     0.07508    -0.49119
  E(xc)      -5.63755    -5.84202    -5.83617    -0.03199     0.00725    -0.04743
  Local     -27.76210   -15.21993   -15.57377     1.93901    -0.43752     2.86271
  n-local    -5.81744    -5.09289    -5.11336     0.11339    -0.02555     0.16742
  augment     0.21133     0.25822     0.25684     0.00734    -0.00165     0.01083
  Kinetic    13.51613    20.07087    19.88579     1.02558    -0.23144     1.51451
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.12719    -0.05162    -0.08223     0.16831    -0.03796     0.24888
  in kB      -1.80596    -0.08271    -0.13175     0.26966    -0.06082     0.39875
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.806      -0.083      -0.128       0.270      -0.061       0.400

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.425E+01   -.217E+02 0.331E+01 0.489E+01   0.427E+01 -.652E+00 -.963E+00   -.198E-04 0.317E-05 -.707E-04
   -.188E+02 0.288E+01 0.425E+01   0.217E+02 -.331E+01 -.489E+01   -.427E+01 0.652E+00 0.963E+00   0.198E-04 -.317E-05 0.707E-04
 -----------------------------------------------------------------------------------------------
   -.132E-10 -.135E-11 -.800E-11   0.000E+00 0.000E+00 0.000E+00   -.645E-11 0.637E-11 -.287E-11   0.114E-10 0.223E-11 0.112E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61407      5.05898      5.08707         1.423187     -0.217440     -0.321623
      5.38593      4.94102      4.91293        -1.423187      0.217440      0.321623
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349843 eV

  energy  without entropy=       -6.73349843  energy(sigma->0) =       -6.73349843
 d Force =-0.8540173E-06[-0.139E-04, 0.122E-04]  d Energy = 0.4038625E-06-0.126E-05
 d Force = 0.1510450E-05[ 0.185E-03,-0.182E-03]  d Ewald  = 0.1510465E-05-0.143E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: real time      0.1369


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733498  see above
  kinetic energy EKIN   =         0.001380
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.01 K)
  nose potential ES     =        -0.001210
  nose kinetic   EPS    =         0.001156
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732173 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1309: real time      1.1325


--------------------------------------- Ionic step      119  -------------------------------------------




--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1025: real time      0.1026
    MIXING:  cpu time      0.0976: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3430: real time      0.3431

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3621672E-06  (-0.1485522E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.40247E-03    rms(broyden)= 0.39932E-03
  rms(prec ) = 0.46932E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786155
  -Hartree energ DENC   =       -26.55791971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633255
  PAW double counting   =        20.27630730      -20.32129322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847249
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349760 eV

  energy without entropy =       -6.73349760  energy(sigma->0) =       -6.73349760


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1245: real time      0.1246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5289521E-06  (-0.3732656E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786155
  -Hartree energ DENC   =       -26.55794670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633613
  PAW double counting   =        20.27648808      -20.32147391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844971
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349813 eV

  energy without entropy =       -6.73349813  energy(sigma->0) =       -6.73349813


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3883     alpha+bet : -0.0552

 val. band max:      -10.0742248531   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1687400540   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9054847991
 Fermi energy:        -9.9976223253

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1687      0.00000
      3       0.2090      0.00000
      4       0.9330      0.00000
      5       0.9397      0.00000
      6       1.3449      0.00000
      7       1.3744      0.00000
      8       1.3933      0.00000
      9       1.8405      0.00000
     10       2.2678      0.00000
     11       2.2810      0.00000
     12       2.6815      0.00000
     13       2.7047      0.00000
     14       2.7522      0.00000
     15       2.8366      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
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.003  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.003   0.001  -0.340  -0.003
 -0.007  -0.014  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047  -0.072   0.311
 -0.406   0.059   0.007   0.010  -0.045
 -0.047   0.007   0.001   0.001  -0.005
 -0.072   0.010   0.001   0.002  -0.008
  0.311  -0.045  -0.005  -0.008   0.035


------------------------ 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      0.0130: real time      0.0130
    STRESS:  cpu time      0.0850: real time      0.0851
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0974: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      14.03247    -2.34191    -1.84270    -2.54714     0.58716    -3.84171
  Hartree    10.28073     8.10539     8.17178    -0.33196     0.07655    -0.50081
  E(xc)      -5.63799    -5.84204    -5.83574    -0.03193     0.00739    -0.04835
  Local     -27.73544   -15.21932   -15.60102     1.93504    -0.44609     2.91874
  n-local    -5.81590    -5.09285    -5.11493     0.11316    -0.02605     0.17070
  augment     0.21143     0.25823     0.25674     0.00732    -0.00168     0.01104
  Kinetic    13.53007    20.07117    19.87150     1.02347    -0.23599     1.54419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.12489    -0.05159    -0.08463     0.16796    -0.03871     0.25379
  in kB      -1.80228    -0.08266    -0.13560     0.26911    -0.06203     0.40662
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.802      -0.083      -0.131       0.269      -0.062       0.408

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.188E+02 -.287E+01 -.433E+01   -.216E+02 0.331E+01 0.499E+01   0.426E+01 -.651E+00 -.983E+00   -.751E-05 0.149E-05 -.867E-04
   -.188E+02 0.287E+01 0.433E+01   0.216E+02 -.331E+01 -.499E+01   -.426E+01 0.651E+00 0.983E+00   0.751E-05 -.149E-05 0.867E-04
 -----------------------------------------------------------------------------------------------
   0.129E-10 -.151E-11 -.726E-12   0.000E+00 0.000E+00 0.000E+00   -.454E-11 0.462E-11 -.611E-11   -.115E-10 0.274E-11 -.143E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61447      5.05892      5.08887         1.421703     -0.217220     -0.328242
      5.38553      4.94108      4.91113        -1.421703      0.217220      0.328242
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349813 eV

  energy  without entropy=       -6.73349813  energy(sigma->0) =       -6.73349813
 d Force =-0.1930131E-05[-0.144E-04, 0.106E-04]  d Energy =-0.2945052E-06-0.164E-05
 d Force = 0.1562013E-05[ 0.192E-03,-0.189E-03]  d Ewald  = 0.1562032E-05-0.185E-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  =        -6.733498  see above
  kinetic energy EKIN   =         0.001443
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.74 K)
  nose potential ES     =        -0.002402
  nose kinetic   EPS    =         0.002283
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732174 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      0.0095
     LOOP+:  cpu time      1.1317: real time      1.1332


--------------------------------------- Ionic step      120  -------------------------------------------




--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0688
    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
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3450

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5461318E-06  (-0.1565651E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.41290E-03    rms(broyden)= 0.40967E-03
  rms(prec ) = 0.48324E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785992
  -Hartree energ DENC   =       -26.55790421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633042
  PAW double counting   =        20.27639710      -20.32138291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848380
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349706 eV

  energy without entropy =       -6.73349706  energy(sigma->0) =       -6.73349706


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6118033E-06  (-0.3999544E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785992
  -Hartree energ DENC   =       -26.55785948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632325
  PAW double counting   =        20.27644911      -20.32143460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852230
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349767 eV

  energy without entropy =       -6.73349767  energy(sigma->0) =       -6.73349767


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3885     alpha+bet : -0.0552

 val. band max:      -10.0742611486   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688553113   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9054058373
 Fermi energy:        -9.9976663760

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1689      0.00000
      3       0.2089      0.00000
      4       0.9331      0.00000
      5       0.9409      0.00000
      6       1.3458      0.00000
      7       1.3735      0.00000
      8       1.3923      0.00000
      9       1.8386      0.00000
     10       2.2667      0.00000
     11       2.2806      0.00000
     12       2.6789      0.00000
     13       2.7054      0.00000
     14       2.7554      0.00000
     15       2.8372      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
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.003  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.003   0.001  -0.340  -0.003
 -0.007  -0.014  -0.002  -0.003  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047  -0.073   0.310
 -0.406   0.059   0.007   0.011  -0.045
 -0.047   0.007   0.001   0.001  -0.005
 -0.073   0.011   0.001   0.002  -0.008
  0.310  -0.045  -0.005  -0.008   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1357: real time      0.1357
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.99599    -2.34274    -1.80539    -2.54167     0.59870    -3.91707
  Hartree    10.27589     8.10529     8.17675    -0.33125     0.07805    -0.51064
  E(xc)      -5.63844    -5.84204    -5.83525    -0.03186     0.00753    -0.04929
  Local     -27.70756   -15.21869   -15.62956     1.93089    -0.45486     2.97600
  n-local    -5.81429    -5.09282    -5.11659     0.11292    -0.02657     0.17404
  augment     0.21154     0.25823     0.25663     0.00731    -0.00172     0.01126
  Kinetic    13.54467    20.07152    19.85660     1.02127    -0.24062     1.57449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.12246    -0.05151    -0.08706     0.16760    -0.03948     0.25878
  in kB      -1.79838    -0.08253    -0.13949     0.26853    -0.06325     0.41462
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.798      -0.083      -0.135       0.268      -0.063       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
 -----------------------------------------------------------------------------------------------
   0.188E+02 -.287E+01 -.442E+01   -.216E+02 0.330E+01 0.509E+01   0.426E+01 -.651E+00 -.100E+01   -.279E-04 0.490E-05 -.818E-04
   -.188E+02 0.287E+01 0.442E+01   0.216E+02 -.330E+01 -.509E+01   -.426E+01 0.651E+00 0.100E+01   0.279E-04 -.490E-05 0.818E-04
 -----------------------------------------------------------------------------------------------
   -.254E-11 0.192E-12 -.241E-11   0.000E+00 0.000E+00 0.000E+00   -.673E-11 0.109E-11 -.291E-11   0.229E-11 -.323E-12 0.241E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61489      5.05886      5.09071         1.420148     -0.216990     -0.335041
      5.38511      4.94114      4.90929        -1.420148      0.216990      0.335041
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349767 eV

  energy  without entropy=       -6.73349767  energy(sigma->0) =       -6.73349767
 d Force =-0.1988602E-05[-0.152E-04, 0.112E-04]  d Energy =-0.4632805E-06-0.153E-05
 d Force = 0.1627598E-05[ 0.202E-03,-0.199E-03]  d Ewald  = 0.1627617E-05-0.185E-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  =        -6.733498  see above
  kinetic energy EKIN   =         0.001533
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.79 K)
  nose potential ES     =        -0.003996
  nose kinetic   EPS    =         0.003786
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732175 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1318: real time      1.1336


--------------------------------------- Ionic step      121  -------------------------------------------




--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0677
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2910062E-06  (-0.1676155E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Broyden mixing:
  rms(total) = 0.42908E-03    rms(broyden)= 0.42574E-03
  rms(prec ) = 0.50247E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785821
  -Hartree energ DENC   =       -26.55792192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633374
  PAW double counting   =        20.27663826      -20.32162419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846729
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349677 eV

  energy without entropy =       -6.73349677  energy(sigma->0) =       -6.73349677


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    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      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7277806E-06  (-0.4198561E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785821
  -Hartree energ DENC   =       -26.55785061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632240
  PAW double counting   =        20.27664491      -20.32163032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852852
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349749 eV

  energy without entropy =       -6.73349749  energy(sigma->0) =       -6.73349749


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3891     alpha+bet : -0.0552

 val. band max:      -10.0742642602   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1693499347   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9049143255
 Fermi energy:        -9.9976757776

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1693      0.00000
      3       0.2088      0.00000
      4       0.9329      0.00000
      5       0.9414      0.00000
      6       1.3457      0.00000
      7       1.3726      0.00000
      8       1.3914      0.00000
      9       1.8367      0.00000
     10       2.2656      0.00000
     11       2.2802      0.00000
     12       2.6771      0.00000
     13       2.7053      0.00000
     14       2.7569      0.00000
     15       2.8368      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
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.003  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.003   0.001  -0.340  -0.004
 -0.007  -0.014  -0.002  -0.004  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047  -0.075   0.310
 -0.406   0.059   0.007   0.011  -0.045
 -0.047   0.007   0.001   0.001  -0.005
 -0.075   0.011   0.001   0.002  -0.008
  0.310  -0.045  -0.005  -0.008   0.034


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1356: real time      0.1356
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.95750    -2.34361    -1.76603    -2.53591     0.61058    -3.99467
  Hartree    10.27077     8.10517     8.18198    -0.33049     0.07960    -0.52076
  E(xc)      -5.63892    -5.84205    -5.83476    -0.03179     0.00768    -0.05027
  Local     -27.67813   -15.21802   -15.65966     1.92650    -0.46388     3.03496
  n-local    -5.81259    -5.09278    -5.11833     0.11266    -0.02709     0.17749
  augment     0.21165     0.25823     0.25652     0.00729    -0.00175     0.01148
  Kinetic    13.56007    20.07188    19.84086     1.01895    -0.24540     1.60569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.11992    -0.05144    -0.08966     0.16722    -0.04026     0.26392
  in kB      -1.79431    -0.08242    -0.14365     0.26792    -0.06451     0.42285
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.794      -0.082      -0.139       0.268      -0.065       0.424

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.188E+02 -.287E+01 -.452E+01   -.216E+02 0.330E+01 0.520E+01   0.425E+01 -.650E+00 -.102E+01   -.306E-04 0.514E-05 -.834E-04
   -.188E+02 0.287E+01 0.452E+01   0.216E+02 -.330E+01 -.520E+01   -.425E+01 0.650E+00 0.102E+01   0.306E-04 -.514E-05 0.834E-04
 -----------------------------------------------------------------------------------------------
   0.376E-11 -.924E-12 -.197E-11   0.000E+00 0.000E+00 0.000E+00   -.526E-11 -.352E-13 0.173E-11   -.328E-11 0.690E-12 0.143E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61534      5.05879      5.09261         1.418501     -0.216749     -0.342065
      5.38466      4.94121      4.90739        -1.418501      0.216749      0.342065
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349749 eV

  energy  without entropy=       -6.73349749  energy(sigma->0) =       -6.73349749
 d Force =-0.2085618E-05[-0.162E-04, 0.120E-04]  d Energy =-0.1750290E-06-0.191E-05
 d Force = 0.1708917E-05[ 0.216E-03,-0.213E-03]  d Ewald  = 0.1708938E-05-0.209E-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  =        -6.733497  see above
  kinetic energy EKIN   =         0.001654
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.19 K)
  nose potential ES     =        -0.005990
  nose kinetic   EPS    =         0.005657
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732176 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      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1319: real time      1.1334


--------------------------------------- Ionic step      122  -------------------------------------------




--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3415: real time      0.3416

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1261479E-06  (-0.1822098E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Broyden mixing:
  rms(total) = 0.45047E-03    rms(broyden)= 0.44699E-03
  rms(prec ) = 0.52737E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785640
  -Hartree energ DENC   =       -26.55792397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633449
  PAW double counting   =        20.27679236      -20.32177831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846405
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349664 eV

  energy without entropy =       -6.73349664  energy(sigma->0) =       -6.73349664


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0495: real time      0.0496
    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      0.1243: real time      0.1244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8081455E-06  (-0.4507944E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785640
  -Hartree energ DENC   =       -26.55784339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632163
  PAW double counting   =        20.27678116      -20.32176652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853316
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349745 eV

  energy without entropy =       -6.73349745  energy(sigma->0) =       -6.73349745


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3896     alpha+bet : -0.0552

 val. band max:      -10.0742665816   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1698089318   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9044576499
 Fermi energy:        -9.9976826691

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1698      0.00000
      3       0.2088      0.00000
      4       0.9327      0.00000
      5       0.9417      0.00000
      6       1.3453      0.00000
      7       1.3718      0.00000
      8       1.3908      0.00000
      9       1.8352      0.00000
     10       2.2647      0.00000
     11       2.2800      0.00000
     12       2.6759      0.00000
     13       2.7051      0.00000
     14       2.7576      0.00000
     15       2.8361      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
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.004  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.004   0.001  -0.340  -0.004
 -0.007  -0.014  -0.002  -0.004  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047  -0.076   0.309
 -0.406   0.059   0.007   0.011  -0.045
 -0.047   0.007   0.001   0.001  -0.005
 -0.076   0.011   0.001   0.002  -0.008
  0.309  -0.045  -0.005  -0.008   0.034


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    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      13.91656    -2.34454    -1.72416    -2.52978     0.62291    -4.07518
  Hartree    10.26533     8.10505     8.18755    -0.32969     0.08121    -0.53126
  E(xc)      -5.63944    -5.84206    -5.83423    -0.03171     0.00784    -0.05129
  Local     -27.64684   -15.21731   -15.69167     1.92185    -0.47325     3.09613
  n-local    -5.81078    -5.09274    -5.12018     0.11239    -0.02764     0.18107
  augment     0.21177     0.25823     0.25640     0.00727    -0.00179     0.01171
  Kinetic    13.57644    20.07226    19.82412     1.01649    -0.25036     1.63806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.11722    -0.05137    -0.09242     0.16681    -0.04108     0.26925
  in kB      -1.78998    -0.08230    -0.14807     0.26726    -0.06582     0.43138
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.790      -0.082      -0.143       0.267      -0.066       0.433

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.187E+02 -.286E+01 -.461E+01   -.216E+02 0.330E+01 0.531E+01   0.425E+01 -.649E+00 -.105E+01   -.341E-04 0.553E-05 -.866E-04
   -.187E+02 0.286E+01 0.461E+01   0.216E+02 -.330E+01 -.531E+01   -.425E+01 0.649E+00 0.105E+01   0.341E-04 -.553E-05 0.866E-04
 -----------------------------------------------------------------------------------------------
   0.544E-11 0.385E-11 -.768E-12   0.000E+00 0.000E+00 0.000E+00   0.750E-11 0.773E-12 -.185E-11   -.433E-11 -.272E-11 0.247E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61581      5.05872      5.09459         1.416748     -0.216493     -0.349390
      5.38419      4.94128      4.90541        -1.416748      0.216493      0.349390
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349745 eV

  energy  without entropy=       -6.73349745  energy(sigma->0) =       -6.73349745
 d Force =-0.2222287E-05[-0.176E-04, 0.131E-04]  d Energy =-0.4578296E-07-0.218E-05
 d Force = 0.1808138E-05[ 0.235E-03,-0.232E-03]  d Ewald  = 0.1808163E-05-0.251E-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  =        -6.733497  see above
  kinetic energy EKIN   =         0.001812
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.03 K)
  nose potential ES     =        -0.008382
  nose kinetic   EPS    =         0.007890
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732177 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1302: real time      1.1318


--------------------------------------- Ionic step      123  -------------------------------------------




--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0689
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3445

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6611916E-07  (-0.2011526E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394102 magnetization 

 Broyden mixing:
  rms(total) = 0.47495E-03    rms(broyden)= 0.47130E-03
  rms(prec ) = 0.55596E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785448
  -Hartree energ DENC   =       -26.55792839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633555
  PAW double counting   =        20.27695394      -20.32193991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845867
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349657 eV

  energy without entropy =       -6.73349657  energy(sigma->0) =       -6.73349657


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    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      0.1244: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8887340E-06  (-0.4899997E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394102 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785448
  -Hartree energ DENC   =       -26.55783756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632118
  PAW double counting   =        20.27692532      -20.32191063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853666
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349746 eV

  energy without entropy =       -6.73349746  energy(sigma->0) =       -6.73349746


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3901     alpha+bet : -0.0552

 val. band max:      -10.0742683315   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1702085190   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9040598126
 Fermi energy:        -9.9976884333

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1702      0.00000
      3       0.2087      0.00000
      4       0.9326      0.00000
      5       0.9420      0.00000
      6       1.3450      0.00000
      7       1.3711      0.00000
      8       1.3903      0.00000
      9       1.8338      0.00000
     10       2.2640      0.00000
     11       2.2798      0.00000
     12       2.6750      0.00000
     13       2.7050      0.00000
     14       2.7583      0.00000
     15       2.8355      0.00000
     16       2.8688      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.004  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.004   0.001  -0.340  -0.004
 -0.007  -0.014  -0.002  -0.004  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047  -0.078   0.309
 -0.406   0.059   0.007   0.011  -0.045
 -0.047   0.007   0.001   0.001  -0.005
 -0.078   0.011   0.001   0.002  -0.009
  0.309  -0.045  -0.005  -0.009   0.034


------------------------ 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      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.87267    -2.34554    -1.67928    -2.52322     0.63579    -4.15931
  Hartree    10.25950     8.10492     8.19352    -0.32884     0.08289    -0.54223
  E(xc)      -5.63999    -5.84207    -5.83366    -0.03163     0.00800    -0.05235
  Local     -27.61328   -15.21655   -15.72599     1.91686    -0.48304     3.16005
  n-local    -5.80884    -5.09270    -5.12216     0.11210    -0.02821     0.18481
  augment     0.21190     0.25823     0.25627     0.00725    -0.00183     0.01195
  Kinetic    13.59400    20.07266    19.80617     1.01384    -0.25554     1.67189
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.11431    -0.05130    -0.09538     0.16637    -0.04193     0.27482
  in kB      -1.78533    -0.08219    -0.15282     0.26656    -0.06718     0.44031
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.785      -0.082      -0.147       0.267      -0.067       0.442

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.187E+02 -.286E+01 -.471E+01   -.215E+02 0.329E+01 0.543E+01   0.424E+01 -.648E+00 -.107E+01   -.375E-04 0.604E-05 -.903E-04
   -.187E+02 0.286E+01 0.471E+01   0.215E+02 -.329E+01 -.543E+01   -.424E+01 0.648E+00 0.107E+01   0.375E-04 -.604E-05 0.903E-04
 -----------------------------------------------------------------------------------------------
   0.123E-10 -.148E-11 -.471E-11   0.000E+00 0.000E+00 0.000E+00   -.246E-11 -.130E-12 0.508E-11   -.911E-11 0.837E-12 0.459E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61631      5.05865      5.09667         1.414866     -0.216218     -0.357080
      5.38369      4.94135      4.90333        -1.414866      0.216218      0.357080
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349746 eV

  energy  without entropy=       -6.73349746  energy(sigma->0) =       -6.73349746
 d Force =-0.2412828E-05[-0.194E-04, 0.146E-04]  d Energy = 0.1446931E-07-0.243E-05
 d Force = 0.1927933E-05[ 0.260E-03,-0.256E-03]  d Ewald  = 0.1927961E-05-0.276E-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  =        -6.733497  see above
  kinetic energy EKIN   =         0.002016
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.40 K)
  nose potential ES     =        -0.011170
  nose kinetic   EPS    =         0.010472
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732178 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      1.1296: real time      1.1311


--------------------------------------- Ionic step      124  -------------------------------------------




--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0486: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3438: real time      0.3440

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6882636E-07  (-0.2254734E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394102 magnetization 

 Broyden mixing:
  rms(total) = 0.50469E-03    rms(broyden)= 0.50084E-03
  rms(prec ) = 0.59070E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785240
  -Hartree energ DENC   =       -26.55793254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633656
  PAW double counting   =        20.27711125      -20.32209724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845337
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349651 eV

  energy without entropy =       -6.73349651  energy(sigma->0) =       -6.73349651


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9923098E-06  (-0.5414442E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394102 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785240
  -Hartree energ DENC   =       -26.55783210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632077
  PAW double counting   =        20.27706903      -20.32205430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853972
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349750 eV

  energy without entropy =       -6.73349750  energy(sigma->0) =       -6.73349750


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3905     alpha+bet : -0.0552

 val. band max:      -10.0742698604   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705846464   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9036852140
 Fermi energy:        -9.9976938692

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1706      0.00000
      3       0.2086      0.00000
      4       0.9325      0.00000
      5       0.9423      0.00000
      6       1.3446      0.00000
      7       1.3704      0.00000
      8       1.3899      0.00000
      9       1.8326      0.00000
     10       2.2633      0.00000
     11       2.2797      0.00000
     12       2.6742      0.00000
     13       2.7048      0.00000
     14       2.7589      0.00000
     15       2.8349      0.00000
     16       2.8682      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.004  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.004   0.001  -0.340  -0.004
 -0.007  -0.014  -0.002  -0.004  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047  -0.080   0.309
 -0.406   0.059   0.007   0.012  -0.045
 -0.047   0.007   0.001   0.001  -0.005
 -0.080   0.012   0.001   0.002  -0.009
  0.309  -0.045  -0.005  -0.009   0.034


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1377: real time      0.1378
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.82522    -2.34661    -1.63076    -2.51612     0.64936    -4.24786
  Hartree    10.25319     8.10478     8.19998    -0.32791     0.08466    -0.55378
  E(xc)      -5.64059    -5.84208    -5.83305    -0.03154     0.00817    -0.05347
  Local     -27.57701   -15.21573   -15.76309     1.91147    -0.49335     3.22734
  n-local    -5.80675    -5.09265    -5.12431     0.11178    -0.02882     0.18874
  augment     0.21204     0.25824     0.25613     0.00723    -0.00186     0.01221
  Kinetic    13.61298    20.07309    19.78676     1.01099    -0.26099     1.70751
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.11117    -0.05122    -0.09858     0.16590    -0.04283     0.28068
  in kB      -1.78030    -0.08206    -0.15795     0.26580    -0.06863     0.44970
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.780      -0.082      -0.152       0.266      -0.069       0.451

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.187E+02 -.286E+01 -.482E+01   -.215E+02 0.329E+01 0.555E+01   0.424E+01 -.647E+00 -.109E+01   -.412E-04 0.663E-05 -.951E-04
   -.187E+02 0.286E+01 0.482E+01   0.215E+02 -.329E+01 -.555E+01   -.424E+01 0.647E+00 0.109E+01   0.412E-04 -.663E-05 0.951E-04
 -----------------------------------------------------------------------------------------------
   0.116E-10 -.179E-11 -.431E-11   0.000E+00 0.000E+00 0.000E+00   0.363E-11 -.247E-11 0.151E-10   -.932E-11 0.152E-11 0.192E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61686      5.05857      5.09887         1.412828     -0.215920     -0.365216
      5.38314      4.94143      4.90113        -1.412828      0.215920      0.365216
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349750 eV

  energy  without entropy=       -6.73349750  energy(sigma->0) =       -6.73349750
 d Force =-0.2662159E-05[-0.217E-04, 0.164E-04]  d Energy = 0.3474945E-07-0.270E-05
 d Force = 0.2071613E-05[ 0.291E-03,-0.287E-03]  d Ewald  = 0.2071648E-05-0.353E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1384: real time      0.1384


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733497  see above
  kinetic energy EKIN   =         0.002278
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.44 K)
  nose potential ES     =        -0.014349
  nose kinetic   EPS    =         0.013389
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732179 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      0.0925: real time      0.0925
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      1.1468: real time      1.1484


--------------------------------------- Ionic step      125  -------------------------------------------




--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1064: real time      0.1064
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3464: real time      0.3465

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9666851E-07  (-0.2565821E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394101 magnetization 

 Broyden mixing:
  rms(total) = 0.53960E-03    rms(broyden)= 0.53551E-03
  rms(prec ) = 0.63149E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785015
  -Hartree energ DENC   =       -26.55793678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633763
  PAW double counting   =        20.27726619      -20.32225220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844783
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349641 eV

  energy without entropy =       -6.73349641  energy(sigma->0) =       -6.73349641


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0473: 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      0.1068: real time      0.1068
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3276: real time      0.3278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1139505E-05  (-0.6123021E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.36112E-03    rms(broyden)= 0.36068E-03
  rms(prec ) = 0.43090E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8037
  2.8037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785015
  -Hartree energ DENC   =       -26.55782784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632051
  PAW double counting   =        20.27721446      -20.32219970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854157
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349755 eV

  energy without entropy =       -6.73349755  energy(sigma->0) =       -6.73349755


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0518: real time      0.0521
    SETDIJ:  cpu time      0.0476: real time      0.0481
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1096: real time      0.1096
    MIXING:  cpu time      0.0971: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3330: real time      0.3338

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1488598E-05  (-0.5062828E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.35204E-04    rms(broyden)= 0.34897E-04
  rms(prec ) = 0.67183E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8643
  1.0088  2.7197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785015
  -Hartree energ DENC   =       -26.55793955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633684
  PAW double counting   =        20.27741753      -20.32240355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844689
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349904 eV

  energy without entropy =       -6.73349904  energy(sigma->0) =       -6.73349904


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1244: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7029717E-06  (-0.5877254E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785015
  -Hartree energ DENC   =       -26.55792811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633470
  PAW double counting   =        20.27736101      -20.32234695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845697
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349974 eV

  energy without entropy =       -6.73349974  energy(sigma->0) =       -6.73349974


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3913     alpha+bet : -0.0552

 val. band max:      -10.0742284848   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1713458179   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9028826669
 Fermi energy:        -9.9976580429

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1713      0.00000
      3       0.2086      0.00000
      4       0.9321      0.00000
      5       0.9415      0.00000
      6       1.3433      0.00000
      7       1.3693      0.00000
      8       1.3896      0.00000
      9       1.8315      0.00000
     10       2.2627      0.00000
     11       2.2796      0.00000
     12       2.6749      0.00000
     13       2.7042      0.00000
     14       2.7569      0.00000
     15       2.8334      0.00000
     16       2.8673      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.004  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.004   0.001  -0.340  -0.004
 -0.007  -0.014  -0.002  -0.004  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047  -0.082   0.308
 -0.406   0.059   0.007   0.012  -0.045
 -0.047   0.007   0.001   0.001  -0.005
 -0.082   0.012   0.001   0.002  -0.009
  0.308  -0.045  -0.005  -0.009   0.034


------------------------ 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      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0116: real time      0.0116
    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      13.77351    -2.34778    -1.57788    -2.50839     0.66374    -4.34173
  Hartree    10.24638     8.10462     8.20692    -0.32691     0.08652    -0.56588
  E(xc)      -5.64114    -5.84211    -5.83252    -0.03146     0.00832    -0.05444
  Local     -27.53757   -15.21483   -15.80337     1.90561    -0.50424     3.29842
  n-local    -5.80447    -5.09259    -5.12662     0.11144    -0.02945     0.19288
  augment     0.21219     0.25824     0.25598     0.00721    -0.00191     0.01247
  Kinetic    13.63335    20.07351    19.76588     1.00792    -0.26669     1.74472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.10802    -0.05120    -0.10186     0.16542    -0.04372     0.28645
  in kB      -1.77524    -0.08204    -0.16320     0.26504    -0.07004     0.45894
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.775      -0.082      -0.156       0.265      -0.070       0.461

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.494E+01   -.215E+02 0.328E+01 0.568E+01   0.423E+01 -.647E+00 -.112E+01   0.780E-05 -.394E-06 -.630E-05
   -.187E+02 0.285E+01 0.494E+01   0.215E+02 -.328E+01 -.568E+01   -.423E+01 0.647E+00 0.112E+01   -.780E-05 0.394E-06 0.630E-05
 -----------------------------------------------------------------------------------------------
   -.430E-11 0.381E-12 0.122E-11   0.000E+00 0.000E+00 0.000E+00   0.514E-11 0.330E-11 0.128E-11   0.333E-11 -.162E-12 -.106E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61746      5.05848      5.10122         1.410771     -0.215619     -0.373146
      5.38254      4.94152      4.89878        -1.410771      0.215619      0.373146
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349974 eV

  energy  without entropy=       -6.73349974  energy(sigma->0) =       -6.73349974
 d Force =-0.1147780E-05[-0.210E-04, 0.187E-04]  d Energy = 0.2242096E-05-0.339E-05
 d Force = 0.2243220E-05[ 0.331E-03,-0.326E-03]  d Ewald  = 0.2253093E-05-0.987E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733500  see above
  kinetic energy EKIN   =         0.002615
  kin. lattice  EKIN_LAT=         0.000000  (temperature   30.34 K)
  nose potential ES     =        -0.017916
  nose kinetic   EPS    =         0.016622
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732180 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      0.0855: real time      0.0855
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.8044: real time      1.8070


--------------------------------------- Ionic step      126  -------------------------------------------




--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0675
    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      0.1086: real time      0.1086
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3468

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1516468E-06  (-0.2950978E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.58951E-03    rms(broyden)= 0.58578E-03
  rms(prec ) = 0.67204E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784770
  -Hartree energ DENC   =       -26.55790379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633147
  PAW double counting   =        20.27724396      -20.32222974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847523
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349919 eV

  energy without entropy =       -6.73349919  energy(sigma->0) =       -6.73349919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1081: real time      0.1081
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3304: real time      0.3305

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1081256E-05  (-0.7610060E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.39744E-03    rms(broyden)= 0.39700E-03
  rms(prec ) = 0.45916E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8539
  2.8539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784770
  -Hartree energ DENC   =       -26.55787933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632780
  PAW double counting   =        20.27727942      -20.32226506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849723
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350027 eV

  energy without entropy =       -6.73350027  energy(sigma->0) =       -6.73350027


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3261: real time      0.3262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1009156E-05  (-0.5681938E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.39269E-04    rms(broyden)= 0.38957E-04
  rms(prec ) = 0.60805E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8574
  1.0212  2.6937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784770
  -Hartree energ DENC   =       -26.55792669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633406
  PAW double counting   =        20.27749870      -20.32248465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845683
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350128 eV

  energy without entropy =       -6.73350128  energy(sigma->0) =       -6.73350128


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0515
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1262: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4538143E-06  (-0.4724541E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784770
  -Hartree energ DENC   =       -26.55791798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633250
  PAW double counting   =        20.27745919      -20.32244507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846450
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350173 eV

  energy without entropy =       -6.73350173  energy(sigma->0) =       -6.73350173


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3899     alpha+bet : -0.0552

 val. band max:      -10.0742322497   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1701484794   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9040837702
 Fermi energy:        -9.9976452115

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1701      0.00000
      3       0.2087      0.00000
      4       0.9324      0.00000
      5       0.9404      0.00000
      6       1.3436      0.00000
      7       1.3717      0.00000
      8       1.3918      0.00000
      9       1.8360      0.00000
     10       2.2654      0.00000
     11       2.2805      0.00000
     12       2.6799      0.00000
     13       2.7042      0.00000
     14       2.7525      0.00000
     15       2.8342      0.00000
     16       2.8701      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.004  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.004   0.001  -0.340  -0.004
 -0.007  -0.014  -0.002  -0.004  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047  -0.084   0.308
 -0.406   0.059   0.007   0.012  -0.045
 -0.047   0.007   0.001   0.001  -0.005
 -0.084   0.012   0.001   0.003  -0.009
  0.308  -0.045  -0.005  -0.009   0.034


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1435: real time      0.1436
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0982: real time      0.0982
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.71663    -2.34907    -1.51971    -2.49988     0.67910    -4.44198
  Hartree    10.23882     8.10444     8.21464    -0.32581     0.08852    -0.57894
  E(xc)      -5.64185    -5.84213    -5.83179    -0.03135     0.00851    -0.05570
  Local     -27.49410   -15.21384   -15.84783     1.89915    -0.51591     3.37458
  n-local    -5.80196    -5.09253    -5.12919     0.11106    -0.03013     0.19733
  augment     0.21235     0.25825     0.25582     0.00718    -0.00195     0.01276
  Kinetic    13.65607    20.07403    19.74265     1.00451    -0.27286     1.78499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.10429    -0.05111    -0.10567     0.16486    -0.04473     0.29304
  in kB      -1.76926    -0.08189    -0.16930     0.26414    -0.07166     0.46950
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.769      -0.082      -0.161       0.264      -0.072       0.472

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.506E+01   -.214E+02 0.328E+01 0.582E+01   0.422E+01 -.645E+00 -.115E+01   0.424E-05 -.651E-07 -.103E-04
   -.186E+02 0.285E+01 0.506E+01   0.214E+02 -.328E+01 -.582E+01   -.422E+01 0.645E+00 0.115E+01   -.424E-05 0.651E-07 0.103E-04
 -----------------------------------------------------------------------------------------------
   -.207E-11 0.195E-12 0.136E-11   0.000E+00 0.000E+00 0.000E+00   -.341E-11 0.222E-11 0.488E-11   0.140E-11 -.146E-12 -.157E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61812      5.05838      5.10373         1.408328     -0.215262     -0.382421
      5.38188      4.94162      4.89627        -1.408328      0.215262      0.382421
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350173 eV

  energy  without entropy=       -6.73350173  energy(sigma->0) =       -6.73350173
 d Force = 0.6580626E-06[-0.243E-04, 0.256E-04]  d Energy = 0.1992901E-05-0.133E-05
 d Force = 0.2449543E-05[ 0.383E-03,-0.378E-03]  d Ewald  = 0.2449598E-05-0.552E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1392: real time      0.1393


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733502  see above
  kinetic energy EKIN   =         0.003048
  kin. lattice  EKIN_LAT=         0.000000  (temperature   35.37 K)
  nose potential ES     =        -0.021866
  nose kinetic   EPS    =         0.020142
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732177 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      0.0857: 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      1.8063: real time      1.8082


--------------------------------------- Ionic step      127  -------------------------------------------




--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1407814E-05  (-0.3464466E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.64125E-03    rms(broyden)= 0.63716E-03
  rms(prec ) = 0.73151E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784501
  -Hartree energ DENC   =       -26.55790294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633146
  PAW double counting   =        20.27739573      -20.32238153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847403
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349987 eV

  energy without entropy =       -6.73349987  energy(sigma->0) =       -6.73349987


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1091: real time      0.1091
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3328: real time      0.3329

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1202199E-05  (-0.8253726E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.42848E-03    rms(broyden)= 0.42802E-03
  rms(prec ) = 0.49545E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8267
  2.8267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784501
  -Hartree energ DENC   =       -26.55786722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632650
  PAW double counting   =        20.27733852      -20.32232421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850610
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350107 eV

  energy without entropy =       -6.73350107  energy(sigma->0) =       -6.73350107


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9231392E-06  (-0.6576877E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784501
  -Hartree energ DENC   =       -26.55791754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633277
  PAW double counting   =        20.27761698      -20.32260286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846278
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350200 eV

  energy without entropy =       -6.73350200  energy(sigma->0) =       -6.73350200


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3892     alpha+bet : -0.0552

 val. band max:      -10.0742313890   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1694610830   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9047703060
 Fermi energy:        -9.9976426314

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1695      0.00000
      3       0.2087      0.00000
      4       0.9327      0.00000
      5       0.9415      0.00000
      6       1.3453      0.00000
      7       1.3722      0.00000
      8       1.3920      0.00000
      9       1.8367      0.00000
     10       2.2660      0.00000
     11       2.2807      0.00000
     12       2.6792      0.00000
     13       2.7051      0.00000
     14       2.7544      0.00000
     15       2.8359      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
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.004  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.004   0.001  -0.340  -0.004
 -0.007  -0.014  -0.002  -0.004  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047  -0.086   0.307
 -0.406   0.059   0.007   0.013  -0.045
 -0.047   0.007   0.001   0.001  -0.005
 -0.086   0.013   0.001   0.003  -0.009
  0.307  -0.045  -0.005  -0.009   0.034


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0980: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.65354    -2.35050    -1.45520    -2.49045     0.69562    -4.54975
  Hartree    10.23044     8.10425     8.22321    -0.32458     0.09067    -0.59299
  E(xc)      -5.64263    -5.84214    -5.83099    -0.03123     0.00872    -0.05704
  Local     -27.44588   -15.21275   -15.89714     1.89198    -0.52846     3.45644
  n-local    -5.79917    -5.09247    -5.13204     0.11064    -0.03087     0.20212
  augment     0.21254     0.25825     0.25564     0.00716    -0.00200     0.01307
  Kinetic    13.68127    20.07460    19.71689     1.00072    -0.27950     1.82829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.10015    -0.05102    -0.10988     0.16424    -0.04581     0.30013
  in kB      -1.76264    -0.08174    -0.17605     0.26314    -0.07340     0.48086
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.762      -0.082      -0.166       0.263      -0.074       0.484

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.186E+02 -.284E+01 -.519E+01   -.214E+02 0.327E+01 0.598E+01   0.421E+01 -.644E+00 -.118E+01   0.285E-05 0.199E-06 -.169E-04
   -.186E+02 0.284E+01 0.519E+01   0.214E+02 -.327E+01 -.598E+01   -.421E+01 0.644E+00 0.118E+01   -.285E-05 -.199E-06 0.169E-04
 -----------------------------------------------------------------------------------------------
   0.523E-11 -.132E-12 0.306E-11   0.000E+00 0.000E+00 0.000E+00   -.528E-12 0.119E-11 -.365E-11   -.511E-11 0.145E-12 -.263E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61885      5.05827      5.10645         1.405603     -0.214864     -0.392496
      5.38115      4.94173      4.89355        -1.405603      0.214864      0.392496
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350200 eV

  energy  without entropy=       -6.73350200  energy(sigma->0) =       -6.73350200
 d Force = 0.5901136E-06[-0.289E-04, 0.300E-04]  d Energy = 0.2637103E-06 0.326E-06
 d Force = 0.2695174E-05[ 0.449E-03,-0.444E-03]  d Ewald  = 0.2695244E-05-0.701E-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  =        -6.733502  see above
  kinetic energy EKIN   =         0.003605
  kin. lattice  EKIN_LAT=         0.000000  (temperature   41.84 K)
  nose potential ES     =        -0.026190
  nose kinetic   EPS    =         0.023915
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732172 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      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.4674: real time      1.4693


--------------------------------------- Ionic step      128  -------------------------------------------




--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: 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      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3421: real time      0.3422

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2419504E-05  (-0.4128399E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.69807E-03    rms(broyden)= 0.69344E-03
  rms(prec ) = 0.80821E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784202
  -Hartree energ DENC   =       -26.55791408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633431
  PAW double counting   =        20.27758050      -20.32256635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846148
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349865 eV

  energy without entropy =       -6.73349865  energy(sigma->0) =       -6.73349865


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   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
    CHARGE:  cpu time      0.1043: real time      0.1044
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3262: real time      0.3264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1453945E-05  (-0.9771840E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.46734E-03    rms(broyden)= 0.46685E-03
  rms(prec ) = 0.54928E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8356
  2.8356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784202
  -Hartree energ DENC   =       -26.55780511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631740
  PAW double counting   =        20.27744407      -20.32242938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855554
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350011 eV

  energy without entropy =       -6.73350011  energy(sigma->0) =       -6.73350011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1019: real time      0.1019
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3249: real time      0.3250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1212434E-05  (-0.8255548E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.45268E-04    rms(broyden)= 0.44910E-04
  rms(prec ) = 0.77250E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8614
  1.0133  2.7096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784202
  -Hartree energ DENC   =       -26.55793045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633572
  PAW double counting   =        20.27779677      -20.32278274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844906
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350132 eV

  energy without entropy =       -6.73350132  energy(sigma->0) =       -6.73350132


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    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      0.1247: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6722193E-06  (-0.7351595E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784202
  -Hartree energ DENC   =       -26.55792184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633406
  PAW double counting   =        20.27773433      -20.32272024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845675
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350199 eV

  energy without entropy =       -6.73350199  energy(sigma->0) =       -6.73350199


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3904     alpha+bet : -0.0552

 val. band max:      -10.0742283743   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705710044   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9036573699
 Fermi energy:        -9.9976556446

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1706      0.00000
      3       0.2085      0.00000
      4       0.9323      0.00000
      5       0.9425      0.00000
      6       1.3451      0.00000
      7       1.3698      0.00000
      8       1.3902      0.00000
      9       1.8329      0.00000
     10       2.2638      0.00000
     11       2.2800      0.00000
     12       2.6757      0.00000
     13       2.7047      0.00000
     14       2.7572      0.00000
     15       2.8352      0.00000
     16       2.8676      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.004  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.004   0.001  -0.340  -0.004
 -0.007  -0.014  -0.002  -0.004  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047  -0.088   0.306
 -0.406   0.059   0.007   0.013  -0.045
 -0.047   0.007   0.001   0.001  -0.005
 -0.088   0.013   0.001   0.003  -0.010
  0.306  -0.045  -0.005  -0.010   0.034


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0985: 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      13.58297    -2.35210    -1.38303    -2.47989     0.71349    -4.66633
  Hartree    10.22106     8.10404     8.23281    -0.32320     0.09300    -0.60819
  E(xc)      -5.64351    -5.84217    -5.83009    -0.03110     0.00895    -0.05851
  Local     -27.39192   -15.21153   -15.95231     1.88396    -0.54204     3.54502
  n-local    -5.79606    -5.09240    -5.13523     0.11017    -0.03166     0.20730
  augment     0.21275     0.25826     0.25544     0.00712    -0.00205     0.01340
  Kinetic    13.70949    20.07524    19.68803     0.99647    -0.28669     1.87517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.09549    -0.05091    -0.11464     0.16354    -0.04700     0.30786
  in kB      -1.75516    -0.08156    -0.18367     0.26201    -0.07530     0.49325
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.754      -0.082      -0.172       0.262      -0.076       0.496

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.534E+01   -.213E+02 0.326E+01 0.614E+01   0.420E+01 -.643E+00 -.121E+01   0.533E-05 -.113E-06 -.108E-04
   -.185E+02 0.284E+01 0.534E+01   0.213E+02 -.326E+01 -.614E+01   -.420E+01 0.643E+00 0.121E+01   -.533E-05 0.113E-06 0.108E-04
 -----------------------------------------------------------------------------------------------
   -.668E-12 -.196E-12 0.648E-13   0.000E+00 0.000E+00 0.000E+00   -.125E-11 -.228E-11 -.254E-12   0.626E-12 0.148E-12 0.226E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61968      5.05815      5.10942         1.402575     -0.214423     -0.403383
      5.38032      4.94185      4.89058        -1.402575      0.214423      0.403383
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350199 eV

  energy  without entropy=       -6.73350199  energy(sigma->0) =       -6.73350199
 d Force = 0.6364644E-06[-0.342E-04, 0.354E-04]  d Energy =-0.4044317E-08 0.641E-06
 d Force = 0.2987398E-05[ 0.535E-03,-0.529E-03]  d Ewald  = 0.2987489E-05-0.916E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1385: real time      0.1386


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733502  see above
  kinetic energy EKIN   =         0.004325
  kin. lattice  EKIN_LAT=         0.000000  (temperature   50.19 K)
  nose potential ES     =        -0.030880
  nose kinetic   EPS    =         0.027893
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732165 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      0.0834: 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      1.7842: real time      1.7859


--------------------------------------- Ionic step      129  -------------------------------------------




--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0674
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0261: real time      0.0262
       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      0.3435: real time      0.3436

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2028789E-05  (-0.4982426E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.76639E-03    rms(broyden)= 0.76152E-03
  rms(prec ) = 0.87455E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783868
  -Hartree energ DENC   =       -26.55790652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633330
  PAW double counting   =        20.27761421      -20.32259999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846539
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349929 eV

  energy without entropy =       -6.73349929  energy(sigma->0) =       -6.73349929


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0486: 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      0.1026: real time      0.1027
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3249: real time      0.3250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1939801E-05  (-0.1266801E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.51560E-03    rms(broyden)= 0.51504E-03
  rms(prec ) = 0.59594E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8462
  2.8462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783868
  -Hartree energ DENC   =       -26.55786911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632736
  PAW double counting   =        20.27767771      -20.32266319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849912
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350123 eV

  energy without entropy =       -6.73350123  energy(sigma->0) =       -6.73350123


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0497
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1044
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3267: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1359020E-05  (-0.9551286E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.49693E-04    rms(broyden)= 0.49282E-04
  rms(prec ) = 0.77956E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8573
  1.0196  2.6950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783868
  -Hartree energ DENC   =       -26.55792188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633416
  PAW double counting   =        20.27782501      -20.32281091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845408
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350259 eV

  energy without entropy =       -6.73350259  energy(sigma->0) =       -6.73350259


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6220336E-06  (-0.7931256E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783868
  -Hartree energ DENC   =       -26.55791664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633307
  PAW double counting   =        20.27778561      -20.32277147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845889
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350321 eV

  energy without entropy =       -6.73350321  energy(sigma->0) =       -6.73350321


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3905     alpha+bet : -0.0552

 val. band max:      -10.0742294460   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1706241574   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9036052886
 Fermi energy:        -9.9976540770

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1706      0.00000
      3       0.2085      0.00000
      4       0.9323      0.00000
      5       0.9421      0.00000
      6       1.3444      0.00000
      7       1.3700      0.00000
      8       1.3905      0.00000
      9       1.8332      0.00000
     10       2.2640      0.00000
     11       2.2801      0.00000
     12       2.6771      0.00000
     13       2.7046      0.00000
     14       2.7555      0.00000
     15       2.8345      0.00000
     16       2.8681      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.004  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.004   0.001  -0.340  -0.004
 -0.007  -0.014  -0.002  -0.004  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047  -0.091   0.306
 -0.406   0.059   0.007   0.013  -0.045
 -0.047   0.007   0.001   0.002  -0.005
 -0.091   0.013   0.002   0.003  -0.010
  0.306  -0.045  -0.005  -0.010   0.034


------------------------ 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      0.0837: real time      0.0837
    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      13.50337    -2.35390    -1.30163    -2.46799     0.73294    -4.79317
  Hartree    10.21048     8.10380     8.24362    -0.32165     0.09554    -0.62472
  E(xc)      -5.64450    -5.84219    -5.82908    -0.03095     0.00919    -0.06010
  Local     -27.33108   -15.21015   -16.01453     1.87492    -0.55682     3.64138
  n-local    -5.79254    -5.09231    -5.13882     0.10964    -0.03252     0.21293
  augment     0.21298     0.25827     0.25523     0.00709    -0.00211     0.01377
  Kinetic    13.74128    20.07596    19.65551     0.99169    -0.29450     1.92613
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.09025    -0.05078    -0.11996     0.16275    -0.04828     0.31622
  in kB      -1.74678    -0.08135    -0.19219     0.26075    -0.07736     0.50664
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.746      -0.081      -0.178       0.261      -0.078       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
 -----------------------------------------------------------------------------------------------
   0.185E+02 -.283E+01 -.549E+01   -.213E+02 0.326E+01 0.632E+01   0.419E+01 -.641E+00 -.125E+01   0.296E-05 0.260E-06 -.131E-04
   -.185E+02 0.283E+01 0.549E+01   0.213E+02 -.326E+01 -.632E+01   -.419E+01 0.641E+00 0.125E+01   -.296E-05 -.260E-06 0.131E-04
 -----------------------------------------------------------------------------------------------
   0.455E-12 0.362E-12 0.102E-11   0.000E+00 0.000E+00 0.000E+00   -.761E-11 0.455E-11 0.491E-11   -.542E-12 -.428E-12 -.135E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62060      5.05801      5.11267         1.399137     -0.213921     -0.415371
      5.37940      4.94199      4.88733        -1.399137      0.213921      0.415371
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350321 eV

  energy  without entropy=       -6.73350321  energy(sigma->0) =       -6.73350321
 d Force = 0.8112409E-06[-0.414E-04, 0.430E-04]  d Energy = 0.1219846E-05-0.409E-06
 d Force = 0.3335285E-05[ 0.645E-03,-0.639E-03]  d Ewald  = 0.3335411E-05-0.125E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: 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  =        -6.733503  see above
  kinetic energy EKIN   =         0.005260
  kin. lattice  EKIN_LAT=         0.000000  (temperature   61.04 K)
  nose potential ES     =        -0.035925
  nose kinetic   EPS    =         0.032012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732156 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      0.0836: 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      1.7847: real time      1.7867


--------------------------------------- Ionic step      130  -------------------------------------------




--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3426: real time      0.3427

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3368399E-05  (-0.6099077E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.85035E-03    rms(broyden)= 0.84493E-03
  rms(prec ) = 0.97047E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783493
  -Hartree energ DENC   =       -26.55790872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633417
  PAW double counting   =        20.27770766      -20.32269347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846022
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349922 eV

  energy without entropy =       -6.73349922  energy(sigma->0) =       -6.73349922


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3259: real time      0.3260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2377113E-05  (-0.1480094E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.56899E-03    rms(broyden)= 0.56838E-03
  rms(prec ) = 0.65781E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8300
  2.8300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783493
  -Hartree energ DENC   =       -26.55785264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632564
  PAW double counting   =        20.27770504      -20.32269047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851054
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350160 eV

  energy without entropy =       -6.73350160  energy(sigma->0) =       -6.73350160


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1022: real time      0.1024
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3248: real time      0.3250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1465465E-05  (-0.1156431E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.52553E-04    rms(broyden)= 0.52090E-04
  rms(prec ) = 0.84779E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8575
  1.0195  2.6956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783493
  -Hartree energ DENC   =       -26.55792231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633451
  PAW double counting   =        20.27787452      -20.32286043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845073
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350306 eV

  energy without entropy =       -6.73350306  energy(sigma->0) =       -6.73350306


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6993561E-06  (-0.9355219E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783493
  -Hartree energ DENC   =       -26.55791683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633338
  PAW double counting   =        20.27783246      -20.32281832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845581
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350376 eV

  energy without entropy =       -6.73350376  energy(sigma->0) =       -6.73350376


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3906     alpha+bet : -0.0552

 val. band max:      -10.0742279067   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1707367410   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9034911657
 Fermi energy:        -9.9976560348

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1707      0.00000
      3       0.2084      0.00000
      4       0.9322      0.00000
      5       0.9427      0.00000
      6       1.3447      0.00000
      7       1.3695      0.00000
      8       1.3902      0.00000
      9       1.8325      0.00000
     10       2.2637      0.00000
     11       2.2799      0.00000
     12       2.6763      0.00000
     13       2.7047      0.00000
     14       2.7564      0.00000
     15       2.8346      0.00000
     16       2.8675      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.004  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.004   0.001  -0.340  -0.004
 -0.007  -0.014  -0.002  -0.004  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047  -0.094   0.305
 -0.406   0.059   0.007   0.014  -0.044
 -0.047   0.007   0.001   0.002  -0.005
 -0.094   0.014   0.002   0.003  -0.010
  0.305  -0.044  -0.005  -0.010   0.033


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0983: 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      13.41283    -2.35595    -1.20905    -2.45444     0.75422    -4.93190
  Hartree    10.19845     8.10353     8.25593    -0.31988     0.09831    -0.64280
  E(xc)      -5.64563    -5.84221    -5.82792    -0.03078     0.00946    -0.06184
  Local     -27.26187   -15.20858   -16.08531     1.86462    -0.57298     3.74678
  n-local    -5.78854    -5.09222    -5.14291     0.10904    -0.03347     0.21909
  augment     0.21325     0.25828     0.25498     0.00705    -0.00217     0.01417
  Kinetic    13.77746    20.07678    19.61852     0.98624    -0.30305     1.98189
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.08429    -0.05064    -0.12602     0.16185    -0.04969     0.32538
  in kB      -1.73723    -0.08113    -0.20190     0.25932    -0.07961     0.52131
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.736      -0.081      -0.185       0.259      -0.080       0.526

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.567E+01   -.212E+02 0.325E+01 0.653E+01   0.418E+01 -.640E+00 -.129E+01   0.272E-05 0.334E-06 -.146E-04
   -.184E+02 0.282E+01 0.567E+01   0.212E+02 -.325E+01 -.653E+01   -.418E+01 0.640E+00 0.129E+01   -.272E-05 -.334E-06 0.146E-04
 -----------------------------------------------------------------------------------------------
   0.568E-12 0.145E-12 0.931E-12   0.000E+00 0.000E+00 0.000E+00   0.452E-11 0.232E-11 0.676E-11   -.482E-12 -.278E-12 -.869E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62166      5.05785      5.11625         1.395220     -0.213345     -0.428593
      5.37834      4.94215      4.88375        -1.395220      0.213345      0.428593
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350376 eV

  energy  without entropy=       -6.73350376  energy(sigma->0) =       -6.73350376
 d Force = 0.8538228E-06[-0.508E-04, 0.525E-04]  d Energy = 0.5515015E-06 0.302E-06
 d Force = 0.3749220E-05[ 0.790E-03,-0.782E-03]  d Ewald  = 0.3749395E-05-0.174E-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  =        -6.733504  see above
  kinetic energy EKIN   =         0.006482
  kin. lattice  EKIN_LAT=         0.000000  (temperature   75.22 K)
  nose potential ES     =        -0.041307
  nose kinetic   EPS    =         0.036186
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732143 eV

  maximum distance moved by ions :      0.42E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7833: real time      1.7851


--------------------------------------- Ionic step      131  -------------------------------------------




--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0976: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3459: real time      0.3461

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4575027E-05  (-0.7561474E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.94673E-03    rms(broyden)= 0.94070E-03
  rms(prec ) = 0.10807E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783069
  -Hartree energ DENC   =       -26.55791046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633536
  PAW double counting   =        20.27775102      -20.32273683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845470
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349849 eV

  energy without entropy =       -6.73349849  energy(sigma->0) =       -6.73349849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    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
    CHARGE:  cpu time      0.1023: real time      0.1024
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3253: real time      0.3255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3038072E-05  (-0.1850693E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.63387E-03    rms(broyden)= 0.63318E-03
  rms(prec ) = 0.73281E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8302
  2.8302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783069
  -Hartree energ DENC   =       -26.55784016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632437
  PAW double counting   =        20.27775601      -20.32274129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851758
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350153 eV

  energy without entropy =       -6.73350153  energy(sigma->0) =       -6.73350153


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0497
    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      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1796531E-05  (-0.1435196E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.58423E-04    rms(broyden)= 0.57903E-04
  rms(prec ) = 0.94429E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8574
  1.0186  2.6961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783069
  -Hartree energ DENC   =       -26.55792605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633559
  PAW double counting   =        20.27788078      -20.32286671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844406
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350332 eV

  energy without entropy =       -6.73350332  energy(sigma->0) =       -6.73350332


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    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      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8545440E-06  (-0.1152316E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783069
  -Hartree energ DENC   =       -26.55791981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633429
  PAW double counting   =        20.27783312      -20.32281899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844990
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350418 eV

  energy without entropy =       -6.73350418  energy(sigma->0) =       -6.73350418


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3912     alpha+bet : -0.0552

 val. band max:      -10.0742249515   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712506804   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9029742711
 Fermi energy:        -9.9976599366

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1713      0.00000
      3       0.2083      0.00000
      4       0.9321      0.00000
      5       0.9434      0.00000
      6       1.3446      0.00000
      7       1.3683      0.00000
      8       1.3895      0.00000
      9       1.8307      0.00000
     10       2.2627      0.00000
     11       2.2795      0.00000
     12       2.6749      0.00000
     13       2.7045      0.00000
     14       2.7576      0.00000
     15       2.8342      0.00000
     16       2.8663      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.005  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.005   0.001  -0.339  -0.005
 -0.007  -0.014  -0.002  -0.005  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.046  -0.097   0.304
 -0.406   0.059   0.007   0.014  -0.044
 -0.046   0.007   0.001   0.002  -0.005
 -0.097   0.014   0.002   0.003  -0.011
  0.304  -0.044  -0.005  -0.011   0.033


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1346: real time      0.1346
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0984: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.30901    -2.35831    -1.10287    -2.43889     0.77761    -5.08434
  Hartree    10.18466     8.10322     8.27004    -0.31786     0.10136    -0.66267
  E(xc)      -5.64693    -5.84224    -5.82660    -0.03058     0.00975    -0.06375
  Local     -27.18250   -15.20678   -16.16647     1.85281    -0.59075     3.86259
  n-local    -5.78395    -5.09212    -5.14760     0.10835    -0.03451     0.22586
  augment     0.21356     0.25829     0.25470     0.00701    -0.00223     0.01461
  Kinetic    13.81895    20.07772    19.57609     0.97999    -0.31245     2.04315
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.07746    -0.05048    -0.13297     0.16083    -0.05123     0.33544
  in kB      -1.72628    -0.08087    -0.21305     0.25767    -0.08208     0.53744
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.724      -0.081      -0.192       0.257      -0.083       0.544

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.586E+01   -.212E+02 0.324E+01 0.675E+01   0.417E+01 -.638E+00 -.133E+01   0.308E-05 0.362E-06 -.162E-04
   -.184E+02 0.281E+01 0.586E+01   0.212E+02 -.324E+01 -.675E+01   -.417E+01 0.638E+00 0.133E+01   -.308E-05 -.362E-06 0.162E-04
 -----------------------------------------------------------------------------------------------
   0.355E-12 0.194E-12 0.121E-11   0.000E+00 0.000E+00 0.000E+00   -.437E-11 -.326E-11 -.208E-11   -.339E-12 -.282E-12 -.110E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62288      5.05767      5.12023         1.390717     -0.212679     -0.443267
      5.37712      4.94233      4.87977        -1.390717      0.212679      0.443267
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350418 eV

  energy  without entropy=       -6.73350418  energy(sigma->0) =       -6.73350418
 d Force = 0.9418371E-06[-0.631E-04, 0.650E-04]  d Energy = 0.4147650E-06 0.527E-06
 d Force = 0.4241356E-05[ 0.979E-03,-0.970E-03]  d Ewald  = 0.4241598E-05-0.242E-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  =        -6.733504  see above
  kinetic energy EKIN   =         0.008087
  kin. lattice  EKIN_LAT=         0.000000  (temperature   93.85 K)
  nose potential ES     =        -0.047008
  nose kinetic   EPS    =         0.040299
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732126 eV

  maximum distance moved by ions :      0.47E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: 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      1.7860: real time      1.7879


--------------------------------------- Ionic step      132  -------------------------------------------




--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    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      0.1025: real time      0.1025
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3422: real time      0.3423

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6065297E-05  (-0.9486726E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Broyden mixing:
  rms(total) = 0.10600E-02    rms(broyden)= 0.10533E-02
  rms(prec ) = 0.12101E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782587
  -Hartree energ DENC   =       -26.55791231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633685
  PAW double counting   =        20.27773438      -20.32272019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844829
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349726 eV

  energy without entropy =       -6.73349726  energy(sigma->0) =       -6.73349726


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3259: real time      0.3260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3865228E-05  (-0.2336888E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.71017E-03    rms(broyden)= 0.70940E-03
  rms(prec ) = 0.82101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8305
  2.8305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782587
  -Hartree energ DENC   =       -26.55782692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632337
  PAW double counting   =        20.27772901      -20.32271413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852474
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350112 eV

  energy without entropy =       -6.73350112  energy(sigma->0) =       -6.73350112


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    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      0.1022: real time      0.1022
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3257: real time      0.3258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2339540E-05  (-0.1801697E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.65446E-04    rms(broyden)= 0.64862E-04
  rms(prec ) = 0.10598E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8572
  1.0181  2.6963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782587
  -Hartree energ DENC   =       -26.55793358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633739
  PAW double counting   =        20.27781435      -20.32280032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843360
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350346 eV

  energy without entropy =       -6.73350346  energy(sigma->0) =       -6.73350346


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0991: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3277: real time      0.3279

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1054372E-05  (-0.1474227E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.37321E-04    rms(broyden)= 0.37275E-04
  rms(prec ) = 0.78403E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2108
  1.0123  3.1440  2.4762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782587
  -Hartree energ DENC   =       -26.55792500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633566
  PAW double counting   =        20.27775839      -20.32274429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844158
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350452 eV

  energy without entropy =       -6.73350452  energy(sigma->0) =       -6.73350452


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1020: real time      0.1020
    MIXING:  cpu time      0.0996: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2033929E-05  (-0.7577324E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.10118E-04    rms(broyden)= 0.10110E-04
  rms(prec ) = 0.28950E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0829
  3.4114  2.6744  0.9984  1.2474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782587
  -Hartree energ DENC   =       -26.55790879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633231
  PAW double counting   =        20.27763842      -20.32262422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845657
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350655 eV

  energy without entropy =       -6.73350655  energy(sigma->0) =       -6.73350655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0495: real time      0.0496
    SETDIJ:  cpu time      0.0481: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.1000: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time      0.3275: real time      0.3277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1340225E-05  (-0.2942834E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.92601E-05    rms(broyden)= 0.92598E-05
  rms(prec ) = 0.17653E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4212
  4.5898  2.9730  2.5658  1.0130  0.9645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782587
  -Hartree energ DENC   =       -26.55790570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633110
  PAW double counting   =        20.27764805      -20.32263386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845978
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350789 eV

  energy without entropy =       -6.73350789  energy(sigma->0) =       -6.73350789


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7709363E-06  (-0.1687859E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782587
  -Hartree energ DENC   =       -26.55790520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633050
  PAW double counting   =        20.27768285      -20.32266868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846042
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350866 eV

  energy without entropy =       -6.73350866  energy(sigma->0) =       -6.73350866


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3894     alpha+bet : -0.0552

 val. band max:      -10.0742302095   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697407847   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9044894248
 Fermi energy:        -9.9976171521

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1697      0.00000
      3       0.2091      0.00000
      4       0.9325      0.00000
      5       0.9369      0.00000
      6       1.3408      0.00000
      7       1.3741      0.00000
      8       1.3950      0.00000
      9       1.8429      0.00000
     10       2.2683      0.00000
     11       2.2795      0.00000
     12       2.6894      0.00000
     13       2.7024      0.00000
     14       2.7413      0.00000
     15       2.8318      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
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.005  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.005   0.001  -0.339  -0.005
 -0.007  -0.014  -0.002  -0.005  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.046  -0.100   0.303
 -0.406   0.059   0.007   0.015  -0.044
 -0.046   0.007   0.001   0.002  -0.005
 -0.100   0.015   0.002   0.004  -0.011
  0.303  -0.044  -0.005  -0.011   0.033


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1352: real time      0.1352
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.1002: real time      0.1003
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.18899    -2.36104    -0.98013    -2.42091     0.80341    -5.25246
  Hartree    10.16874     8.10285     8.28631    -0.31552     0.10472    -0.68455
  E(xc)      -5.64843    -5.84227    -5.82506    -0.03036     0.01007    -0.06587
  Local     -27.09079   -15.20469   -16.26025     1.83916    -0.61035     3.99026
  n-local    -5.77865    -5.09199    -5.15302     0.10755    -0.03566     0.23333
  augment     0.21391     0.25829     0.25436     0.00696    -0.00231     0.01509
  Kinetic    13.86680    20.07880    19.52714     0.97278    -0.32280     2.11057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.06968    -0.05029    -0.14091     0.15965    -0.05291     0.34638
  in kB      -1.71382    -0.08058    -0.22577     0.25579    -0.08476     0.55496
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -1.711      -0.081      -0.200       0.255      -0.086       0.563

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.608E+01   -.211E+02 0.323E+01 0.700E+01   0.415E+01 -.635E+00 -.138E+01   0.343E-05 -.179E-06 -.799E-06
   -.183E+02 0.280E+01 0.608E+01   0.211E+02 -.323E+01 -.700E+01   -.415E+01 0.635E+00 0.138E+01   -.343E-05 0.179E-06 0.799E-06
 -----------------------------------------------------------------------------------------------
   0.181E-12 -.271E-13 0.112E-12   0.000E+00 0.000E+00 0.000E+00   -.560E-11 -.118E-11 -.231E-11   -.221E-12 0.781E-13 -.128E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62430      5.05746      5.12468         1.385492     -0.211907     -0.459646
      5.37570      4.94254      4.87532        -1.385492      0.211907      0.459646
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350866 eV

  energy  without entropy=       -6.73350866  energy(sigma->0) =       -6.73350866
 d Force = 0.1063418E-05[-0.793E-04, 0.814E-04]  d Energy = 0.4484390E-05-0.342E-05
 d Force = 0.4825252E-05[ 0.123E-02,-0.122E-02]  d Ewald  = 0.4825599E-05-0.346E-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  =        -6.733509  see above
  kinetic energy EKIN   =         0.010204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  118.41 K)
  nose potential ES     =        -0.053001
  nose kinetic   EPS    =         0.044199
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732107 eV

  maximum distance moved by ions :      0.53E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0852: real time      0.0852
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      2.7686: real time      2.7706


--------------------------------------- Ionic step      133  -------------------------------------------




--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1071: real time      0.1071
    MIXING:  cpu time      0.0967: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3504: real time      0.3505

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9661799E-05  (-0.1202721E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.11933E-02    rms(broyden)= 0.11858E-02
  rms(prec ) = 0.13576E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782035
  -Hartree energ DENC   =       -26.55790093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633525
  PAW double counting   =        20.27764748      -20.32263326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845355
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349823 eV

  energy without entropy =       -6.73349823  energy(sigma->0) =       -6.73349823


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0476: 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      0.1083: real time      0.1083
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3303: real time      0.3305

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5515104E-05  (-0.3034634E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.80311E-03    rms(broyden)= 0.80224E-03
  rms(prec ) = 0.92697E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8650
  2.8650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782035
  -Hartree energ DENC   =       -26.55782667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632327
  PAW double counting   =        20.27754066      -20.32252587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852190
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350375 eV

  energy without entropy =       -6.73350375  energy(sigma->0) =       -6.73350375


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0516
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1094: real time      0.1094
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3323: real time      0.3325

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1927493E-05  (-0.2623546E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.82292E-04    rms(broyden)= 0.81690E-04
  rms(prec ) = 0.11738E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8609
  1.0299  2.6918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782035
  -Hartree energ DENC   =       -26.55792005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633518
  PAW double counting   =        20.27759795      -20.32258386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844167
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350567 eV

  energy without entropy =       -6.73350567  energy(sigma->0) =       -6.73350567


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1064: real time      0.1064
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3351: real time      0.3352

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1014923E-05  (-0.2573419E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.39788E-04    rms(broyden)= 0.39732E-04
  rms(prec ) = 0.80685E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1880
  1.0133  3.1116  2.4390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782035
  -Hartree energ DENC   =       -26.55791272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633358
  PAW double counting   =        20.27754763      -20.32253347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844849
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350669 eV

  energy without entropy =       -6.73350669  energy(sigma->0) =       -6.73350669


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1057: real time      0.1057
    MIXING:  cpu time      0.0995: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time      0.3307: real time      0.3309

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1272782E-05  (-0.6770104E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.10808E-04    rms(broyden)= 0.10798E-04
  rms(prec ) = 0.28369E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0470
  3.3611  2.6629  1.1705  0.9934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782035
  -Hartree energ DENC   =       -26.55790773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633215
  PAW double counting   =        20.27745298      -20.32243879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845334
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350796 eV

  energy without entropy =       -6.73350796  energy(sigma->0) =       -6.73350796


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0515: 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      0.1263: real time      0.1264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9847093E-06  (-0.2134396E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782035
  -Hartree energ DENC   =       -26.55790497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633122
  PAW double counting   =        20.27745419      -20.32244000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845616
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350895 eV

  energy without entropy =       -6.73350895  energy(sigma->0) =       -6.73350895


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3903     alpha+bet : -0.0552

 val. band max:      -10.0742280801   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705214549   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9037066251
 Fermi energy:        -9.9976433524

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1705      0.00000
      3       0.2082      0.00000
      4       0.9321      0.00000
      5       0.9407      0.00000
      6       1.3439      0.00000
      7       1.3706      0.00000
      8       1.3920      0.00000
      9       1.8362      0.00000
     10       2.2655      0.00000
     11       2.2800      0.00000
     12       2.6816      0.00000
     13       2.7031      0.00000
     14       2.7495      0.00000
     15       2.8343      0.00000
     16       2.8697      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.002  -0.007
 -4.033  -6.864   0.002   0.005  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.002   0.005   0.001  -0.339  -0.005
 -0.007  -0.014  -0.002  -0.005  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.046  -0.104   0.301
 -0.406   0.059   0.007   0.015  -0.044
 -0.046   0.007   0.001   0.002  -0.005
 -0.104   0.015   0.002   0.004  -0.011
  0.301  -0.044  -0.005  -0.011   0.033


------------------------ 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      0.0834: real time      0.0834
    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      13.04921    -2.36422    -0.83718    -2.39996     0.83195    -5.43836
  Hartree    10.15016     8.10243     8.30531    -0.31279     0.10844    -0.70878
  E(xc)      -5.65017    -5.84231    -5.82328    -0.03009     0.01043    -0.06820
  Local     -26.98394   -15.20226   -16.36953     1.82324    -0.63203     4.13149
  n-local    -5.77248    -5.09185    -5.15933     0.10662    -0.03692     0.24159
  augment     0.21432     0.25830     0.25394     0.00690    -0.00238     0.01562
  Kinetic    13.92265    20.08008    19.47002     0.96435    -0.33427     2.18529
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.06050    -0.05008    -0.15031     0.15827    -0.05479     0.35865
  in kB      -1.69911    -0.08024    -0.24082     0.25358    -0.08778     0.57462
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -1.695      -0.080      -0.208       0.253      -0.089       0.586

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.632E+01   -.210E+02 0.321E+01 0.728E+01   0.414E+01 -.633E+00 -.143E+01   0.723E-05 -.582E-06 0.115E-04
   -.182E+02 0.279E+01 0.632E+01   0.210E+02 -.321E+01 -.728E+01   -.414E+01 0.633E+00 0.143E+01   -.723E-05 0.582E-06 -.115E-04
 -----------------------------------------------------------------------------------------------
   -.806E-12 0.995E-13 -.195E-12   0.000E+00 0.000E+00 0.000E+00   -.114E-11 -.116E-11 0.133E-11   0.556E-12 -.202E-13 -.112E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62595      5.05722      5.12966         1.379386     -0.211007     -0.478025
      5.37405      4.94278      4.87034        -1.379386      0.211007      0.478025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350895 eV

  energy  without entropy=       -6.73350895  energy(sigma->0) =       -6.73350895
 d Force = 0.1163072E-05[-0.101E-03, 0.103E-03]  d Energy = 0.2822769E-06 0.881E-06
 d Force = 0.5515122E-05[ 0.156E-02,-0.154E-02]  d Ewald  = 0.5515625E-05-0.502E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1400: 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  =        -6.733509  see above
  kinetic energy EKIN   =         0.013003
  kin. lattice  EKIN_LAT=         0.000000  (temperature  150.89 K)
  nose potential ES     =        -0.059251
  nose kinetic   EPS    =         0.047681
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732076 eV

  maximum distance moved by ions :      0.59E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.408 BETA=-1.438
    WAVPRE:  cpu time      0.0959: real time      0.0960
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0107: real time      0.0107
     LOOP+:  cpu time      2.4879: real time      2.4902


--------------------------------------- Ionic step      134  -------------------------------------------




--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: 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      0.1015: real time      0.1016
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3417: real time      0.3418

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3681587E-05  (-0.3775633E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.15969E-04    rms(broyden)= 0.15959E-04
  rms(prec ) = 0.51192E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781403
  -Hartree energ DENC   =       -26.55793504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634010
  PAW double counting   =        20.27720909      -20.32219501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842388
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350428 eV

  energy without entropy =       -6.73350428  energy(sigma->0) =       -6.73350428


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0497
    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      0.1113: real time      0.1113
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3330: real time      0.3332

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1406966E-05  (-0.1734268E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.12264E-04    rms(broyden)= 0.12263E-04
  rms(prec ) = 0.43640E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4885
  1.4885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781403
  -Hartree energ DENC   =       -26.55789907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633367
  PAW double counting   =        20.27714260      -20.32212833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845501
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350569 eV

  energy without entropy =       -6.73350569  energy(sigma->0) =       -6.73350569


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0517
    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      0.1089: real time      0.1089
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3337: real time      0.3338

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3748120E-05  (-0.7253433E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.56616E-05    rms(broyden)= 0.56615E-05
  rms(prec ) = 0.22725E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2660
  0.9955  3.5365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781403
  -Hartree energ DENC   =       -26.55791413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633355
  PAW double counting   =        20.27715690      -20.32214274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844346
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350943 eV

  energy without entropy =       -6.73350943  energy(sigma->0) =       -6.73350943


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1079: real time      0.1079
    MIXING:  cpu time      0.0994: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      0.3326: real time      0.3327

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1306442E-05  (-0.4589797E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.53299E-05    rms(broyden)= 0.53299E-05
  rms(prec ) = 0.11516E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2430
  6.0421  1.0083  2.6785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781403
  -Hartree energ DENC   =       -26.55791472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633277
  PAW double counting   =        20.27714773      -20.32213360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844338
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351074 eV

  energy without entropy =       -6.73351074  energy(sigma->0) =       -6.73351074


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0517
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0309: real time      0.0309
       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) :-0.4465768E-06  (-0.1011443E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781403
  -Hartree energ DENC   =       -26.55788972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632861
  PAW double counting   =        20.27711542      -20.32210116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846478
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351119 eV

  energy without entropy =       -6.73351119  energy(sigma->0) =       -6.73351119


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3883     alpha+bet : -0.0552

 val. band max:      -10.0742323900   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689735066   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9052588834
 Fermi energy:        -9.9976035342

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1690      0.00000
      3       0.2100      0.00000
      4       0.9316      0.00000
      5       0.9336      0.00000
      6       1.3372      0.00000
      7       1.3804      0.00000
      8       1.3950      0.00000
      9       1.8604      0.00000
     10       2.2678      0.00000
     11       2.2723      0.00000
     12       2.6969      0.00000
     13       2.7038      0.00000
     14       2.7333      0.00000
     15       2.8321      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
 -2.341  -4.033   0.001   0.003  -0.007
 -4.033  -6.864   0.002   0.005  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.003   0.005   0.001  -0.339  -0.005
 -0.007  -0.014  -0.002  -0.005  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.046  -0.109   0.300
 -0.406   0.059   0.007   0.016  -0.044
 -0.046   0.007   0.001   0.002  -0.005
 -0.109   0.016   0.002   0.004  -0.012
  0.300  -0.044  -0.005  -0.012   0.032


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1387: real time      0.1388
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0989: real time      0.0989
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.88529    -2.36795    -0.66953    -2.37537     0.86355    -5.64413
  Hartree    10.12839     8.10193     8.32758    -0.30958     0.11255    -0.73559
  E(xc)      -5.65221    -5.84236    -5.82119    -0.02979     0.01083    -0.07078
  Local     -26.85864   -15.19940   -16.49768     1.80456    -0.65603     4.28780
  n-local    -5.76523    -5.09168    -5.16673     0.10552    -0.03833     0.25072
  augment     0.21478     0.25831     0.25343     0.00683    -0.00247     0.01621
  Kinetic    13.98812    20.08157    19.40305     0.95447    -0.34696     2.26795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.04977    -0.04984    -0.16132     0.15665    -0.05687     0.37219
  in kB      -1.68191    -0.07985    -0.25846     0.25098    -0.09111     0.59632
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.66 kB
  Total+kin.    -1.677      -0.080      -0.217       0.250      -0.093       0.611

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.660E+01   -.209E+02 0.320E+01 0.759E+01   0.411E+01 -.629E+00 -.150E+01   -.706E-06 0.283E-06 -.124E-06
   -.181E+02 0.278E+01 0.660E+01   0.209E+02 -.320E+01 -.759E+01   -.411E+01 0.629E+00 0.150E+01   0.706E-06 -.283E-06 0.124E-06
 -----------------------------------------------------------------------------------------------
   0.325E-11 -.509E-12 -.116E-11   0.000E+00 0.000E+00 0.000E+00   0.369E-11 -.892E-11 0.221E-11   -.329E-11 0.481E-12 0.105E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62790      5.05693      5.13527         1.372187     -0.209944     -0.498715
      5.37210      4.94307      4.86473        -1.372187      0.209944      0.498715
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351119 eV

  energy  without entropy=       -6.73351119  energy(sigma->0) =       -6.73351119
 d Force = 0.1225268E-05[-0.129E-03, 0.132E-03]  d Energy = 0.2241807E-05-0.102E-05
 d Force = 0.6324161E-05[ 0.199E-02,-0.198E-02]  d Ewald  = 0.6324901E-05-0.740E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1391: real time      0.1391


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733511  see above
  kinetic energy EKIN   =         0.016705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  193.85 K)
  nose potential ES     =        -0.065711
  nose kinetic   EPS    =         0.050479
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732039 eV

  maximum distance moved by ions :      0.68E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.422 BETA=-1.456
    WAVPRE:  cpu time      0.0857: 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      2.1447: real time      2.1467


--------------------------------------- Ionic step      135  -------------------------------------------




--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0694
    SETDIJ:  cpu time      0.0481: real time      0.0482
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1110
    MIXING:  cpu time      0.0980: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3570: real time      0.3571

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7053086E-06  (-0.3299382E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.16631E-04    rms(broyden)= 0.16594E-04
  rms(prec ) = 0.29651E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780675
  -Hartree energ DENC   =       -26.55786432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632736
  PAW double counting   =        20.27652969      -20.32151532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848062
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351004 eV

  energy without entropy =       -6.73351004  energy(sigma->0) =       -6.73351004


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6284417E-06  (-0.1230713E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780675
  -Hartree energ DENC   =       -26.55796571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634188
  PAW double counting   =        20.27671562      -20.32170175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839388
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351066 eV

  energy without entropy =       -6.73351066  energy(sigma->0) =       -6.73351066


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3947     alpha+bet : -0.0552

 val. band max:      -10.0741969415   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1752218782   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8989750633
 Fermi energy:        -9.9976734735

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1752      0.00000
      3       0.2098      0.00000
      4       0.9263      0.00000
      5       0.9308      0.00000
      6       1.3398      0.00000
      7       1.3719      0.00000
      8       1.3823      0.00000
      9       1.8708      0.00000
     10       2.2355      0.00000
     11       2.2622      0.00000
     12       2.6934      0.00000
     13       2.7001      0.00000
     14       2.7269      0.00000
     15       2.8403      0.00000
     16       2.8593      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.003  -0.007
 -4.033  -6.864   0.002   0.005  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.003   0.005   0.001  -0.339  -0.005
 -0.007  -0.014  -0.002  -0.005  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.046  -0.114   0.298
 -0.406   0.059   0.007   0.017  -0.043
 -0.046   0.007   0.001   0.002  -0.005
 -0.114   0.017   0.002   0.005  -0.012
  0.298  -0.043  -0.005  -0.012   0.032


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1407: 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      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0976: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.69190    -2.37236    -0.47173    -2.34634     0.89851    -5.87169
  Hartree    10.10269     8.10134     8.35385    -0.30580     0.11711    -0.76525
  E(xc)      -5.65463    -5.84243    -5.81874    -0.02942     0.01127    -0.07362
  Local     -26.71081   -15.19602   -16.64886     1.78250    -0.68259     4.46068
  n-local    -5.75669    -5.09148    -5.17546     0.10423    -0.03988     0.26083
  augment     0.21532     0.25831     0.25283     0.00675    -0.00257     0.01686
  Kinetic    14.06536    20.08332    19.32403     0.94281    -0.36101     2.35940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.03711    -0.04957    -0.17433     0.15473    -0.05917     0.38720
  in kB      -1.66164    -0.07943    -0.27931     0.24791    -0.09481     0.62037
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.65 kB
  Total+kin.    -1.655      -0.079      -0.226       0.247      -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
 -----------------------------------------------------------------------------------------------
   0.180E+02 -.276E+01 -.690E+01   -.208E+02 0.318E+01 0.795E+01   0.409E+01 -.626E+00 -.157E+01   0.107E-04 -.229E-05 -.919E-05
   -.180E+02 0.276E+01 0.690E+01   0.208E+02 -.318E+01 -.795E+01   -.409E+01 0.626E+00 0.157E+01   -.107E-04 0.229E-05 0.919E-05
 -----------------------------------------------------------------------------------------------
   -.664E-11 0.645E-12 0.742E-12   0.000E+00 0.000E+00 0.000E+00   0.253E-11 -.322E-11 -.128E-11   0.600E-11 -.389E-12 0.156E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63021      5.05658      5.14160         1.363646     -0.208672     -0.522078
      5.36979      4.94342      4.85840        -1.363646      0.208672      0.522078
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351066 eV

  energy  without entropy=       -6.73351066  energy(sigma->0) =       -6.73351066
 d Force = 0.1236930E-05[-0.167E-03, 0.169E-03]  d Energy =-0.5234437E-06 0.176E-05
 d Force = 0.7261335E-05[ 0.256E-02,-0.255E-02]  d Ewald  = 0.7272217E-05-0.109E-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  =        -6.733511  see above
  kinetic energy EKIN   =         0.021584
  kin. lattice  EKIN_LAT=         0.000000  (temperature  250.47 K)
  nose potential ES     =        -0.072321
  nose kinetic   EPS    =         0.052258
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731989 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0062
 Prediction of Wavefunctions ALPHA= 2.431 BETA=-1.468
    WAVPRE:  cpu time      0.0839: real time      0.0839
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1532: real time      1.1604


--------------------------------------- Ionic step      136  -------------------------------------------




--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1109: real time      0.1109
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3556: real time      0.3557

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2401892E-05  (-0.4877394E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.23124E-04    rms(broyden)= 0.23054E-04
  rms(prec ) = 0.53661E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779843
  -Hartree energ DENC   =       -26.55806398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636064
  PAW double counting   =        20.27610287      -20.32108938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14830264
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350763 eV

  energy without entropy =       -6.73350763  energy(sigma->0) =       -6.73350763


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    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      0.1062: real time      0.1062
    MIXING:  cpu time      0.0976: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3293: real time      0.3294

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1250974E-05  (-0.9649956E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.14012E-04    rms(broyden)= 0.14006E-04
  rms(prec ) = 0.42733E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5675
  1.5675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779843
  -Hartree energ DENC   =       -26.55794558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634173
  PAW double counting   =        20.27591643      -20.32090239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840394
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350888 eV

  energy without entropy =       -6.73350888  energy(sigma->0) =       -6.73350888


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    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      0.1040: real time      0.1040
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3276: real time      0.3277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2047796E-05  (-0.1505910E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.73264E-05    rms(broyden)= 0.73255E-05
  rms(prec ) = 0.29758E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9913
  1.1151  2.8675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779843
  -Hartree energ DENC   =       -26.55789136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633191
  PAW double counting   =        20.27590530      -20.32089098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845065
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351093 eV

  energy without entropy =       -6.73351093  energy(sigma->0) =       -6.73351093


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1023: real time      0.1024
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3259: real time      0.3260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2249944E-05  (-0.5569426E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.66572E-05    rms(broyden)= 0.66570E-05
  rms(prec ) = 0.14287E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5471
  4.3337  1.0369  2.2706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779843
  -Hartree energ DENC   =       -26.55785696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632490
  PAW double counting   =        20.27592698      -20.32091259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848037
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351318 eV

  energy without entropy =       -6.73351318  energy(sigma->0) =       -6.73351318


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1282: real time      0.1283

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4525346E-06  (-0.1896243E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779843
  -Hartree energ DENC   =       -26.55790507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633174
  PAW double counting   =        20.27596088      -20.32094681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843923
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351363 eV

  energy without entropy =       -6.73351363  energy(sigma->0) =       -6.73351363


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3888     alpha+bet : -0.0552

 val. band max:      -10.0742196148   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1696152610   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9046043538
 Fermi energy:        -9.9976739576

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1696      0.00000
      3       0.2071      0.00000
      4       0.9326      0.00000
      5       0.9419      0.00000
      6       1.3567      0.00000
      7       1.3651      0.00000
      8       1.3885      0.00000
      9       1.8455      0.00000
     10       2.2699      0.00000
     11       2.2709      0.00000
     12       2.6829      0.00000
     13       2.7022      0.00000
     14       2.7489      0.00000
     15       2.8450      0.00000
     16       2.8631      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.003  -0.007
 -4.033  -6.864   0.002   0.006  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.003   0.006   0.001  -0.339  -0.005
 -0.007  -0.014  -0.002  -0.005  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.045  -0.120   0.296
 -0.406   0.059   0.007   0.017  -0.043
 -0.045   0.007   0.001   0.002  -0.005
 -0.120   0.017   0.002   0.005  -0.013
  0.296  -0.043  -0.005  -0.013   0.031


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1354: real time      0.1354
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0988: real time      0.0988
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.46271    -2.37760    -0.23731    -2.31191     0.93706    -6.12248
  Hartree    10.07225     8.10065     8.38499    -0.30131     0.12213    -0.79794
  E(xc)      -5.65748    -5.84248    -5.81580    -0.02899     0.01175    -0.07678
  Local     -26.53563   -15.19202   -16.82804     1.75635    -0.71188     4.65120
  n-local    -5.74656    -5.09125    -5.18581     0.10270    -0.04160     0.27197
  augment     0.21596     0.25832     0.25216     0.00664    -0.00269     0.01758
  Kinetic    14.15692    20.08541    19.23039     0.92897    -0.37650     2.46017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.02209    -0.04922    -0.18968     0.15245    -0.06172     0.40373
  in kB      -1.63756    -0.07886    -0.30391     0.24426    -0.09889     0.64684
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -1.627      -0.079      -0.236       0.243      -0.103       0.673

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.725E+01   -.206E+02 0.315E+01 0.835E+01   0.406E+01 -.621E+00 -.164E+01   0.277E-05 -.586E-06 -.165E-05
   -.179E+02 0.274E+01 0.725E+01   0.206E+02 -.315E+01 -.835E+01   -.406E+01 0.621E+00 0.164E+01   -.277E-05 0.586E-06 0.165E-05
 -----------------------------------------------------------------------------------------------
   -.103E-11 0.182E-12 0.504E-12   0.000E+00 0.000E+00 0.000E+00   0.443E-11 -.443E-11 -.179E-11   0.870E-12 -.124E-12 -.380E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63296      5.05617      5.14876         1.353448     -0.207146     -0.548463
      5.36704      4.94383      4.85124        -1.353448      0.207146      0.548463
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351363 eV

  energy  without entropy=       -6.73351363  energy(sigma->0) =       -6.73351363
 d Force = 0.1258934E-05[-0.216E-03, 0.219E-03]  d Energy = 0.2970915E-05-0.171E-05
 d Force = 0.8326003E-05[ 0.332E-02,-0.330E-02]  d Ewald  = 0.8327631E-05-0.163E-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  =        -6.733514  see above
  kinetic energy EKIN   =         0.027958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.44 K)
  nose potential ES     =        -0.078999
  nose kinetic   EPS    =         0.052618
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731936 eV

  maximum distance moved by ions :      0.87E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.434 BETA=-1.474
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.1303: real time      2.1330


--------------------------------------- Ionic step      137  -------------------------------------------




--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0680
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0323: real time      0.0323
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3494: real time      0.3496

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7847671E-05  (-0.1097764E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.23755E-04    rms(broyden)= 0.23659E-04
  rms(prec ) = 0.66921E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778893
  -Hartree energ DENC   =       -26.55774276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631726
  PAW double counting   =        20.27488575      -20.31987109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856984
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350533 eV

  energy without entropy =       -6.73350533  energy(sigma->0) =       -6.73350533


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0482: 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      0.1035: real time      0.1040
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3284: real time      0.3289

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2173492E-05  (-0.1751426E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.19944E-04    rms(broyden)= 0.19937E-04
  rms(prec ) = 0.57395E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7174
  0.7174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778893
  -Hartree energ DENC   =       -26.55769765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630836
  PAW double counting   =        20.27479620      -20.31978131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14860846
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350751 eV

  energy without entropy =       -6.73350751  energy(sigma->0) =       -6.73350751


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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      0.1031: real time      0.1032
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3320: real time      0.3322

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2434543E-05  (-0.1216428E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.12326E-04    rms(broyden)= 0.12326E-04
  rms(prec ) = 0.43584E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0803
  0.9211  3.2395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778893
  -Hartree energ DENC   =       -26.55781948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632435
  PAW double counting   =        20.27499781      -20.31998347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850451
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350994 eV

  energy without entropy =       -6.73350994  energy(sigma->0) =       -6.73350994


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3282: real time      0.3283

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4533993E-05  (-0.1370405E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.12331E-04    rms(broyden)= 0.12331E-04
  rms(prec ) = 0.22422E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2830
  3.7171  1.0425  2.0892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778893
  -Hartree energ DENC   =       -26.55805113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635504
  PAW double counting   =        20.27530338      -20.32028999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14830713
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351448 eV

  energy without entropy =       -6.73351448  energy(sigma->0) =       -6.73351448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    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
    --------------------------------------------
      LOOP:  cpu time      0.1317: real time      0.1317

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6939584E-06  (-0.2326711E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778893
  -Hartree energ DENC   =       -26.55781890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631935
  PAW double counting   =        20.27483332      -20.31981850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850581
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351517 eV

  energy without entropy =       -6.73351517  energy(sigma->0) =       -6.73351517


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3903     alpha+bet : -0.0552

 val. band max:      -10.0742529032   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705623718   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9036905314
 Fermi energy:        -9.9976406129

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1706      0.00000
      3       0.2100      0.00000
      4       0.9299      0.00000
      5       0.9333      0.00000
      6       1.3356      0.00000
      7       1.3803      0.00000
      8       1.3905      0.00000
      9       1.8640      0.00000
     10       2.2568      0.00000
     11       2.2699      0.00000
     12       2.6955      0.00000
     13       2.7056      0.00000
     14       2.7292      0.00000
     15       2.8308      0.00000
     16       2.8743      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.003  -0.007
 -4.033  -6.864   0.002   0.006  -0.014
  0.001   0.002  -0.341   0.001  -0.002
  0.003   0.006   0.001  -0.338  -0.006
 -0.007  -0.014  -0.002  -0.006  -0.328
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.045  -0.126   0.293
 -0.406   0.059   0.007   0.018  -0.043
 -0.045   0.007   0.001   0.002  -0.005
 -0.126   0.018   0.002   0.006  -0.013
  0.293  -0.043  -0.005  -0.013   0.031


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1366: real time      0.1368
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0881: real time      0.0881
    FORHAR:  cpu time      0.0127: real time      0.0127
    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      12.19037    -2.38383     0.04125    -2.27096     0.97927    -6.39696
  Hartree    10.03607     8.09983     8.42201    -0.29598     0.12764    -0.83371
  E(xc)      -5.66086    -5.84254    -5.81232    -0.02848     0.01228    -0.08022
  Local     -26.32747   -15.18726   -17.04098     1.72524    -0.74396     4.85973
  n-local    -5.73454    -5.09098    -5.19811     0.10088    -0.04347     0.28416
  augment     0.21674     0.25834     0.25137     0.00652    -0.00281     0.01837
  Kinetic    14.26576    20.08793    19.11912     0.91252    -0.39346     2.57047
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.00419    -0.04876    -0.20792     0.14975    -0.06451     0.42184
  in kB      -1.60889    -0.07813    -0.33312     0.23992    -0.10336     0.67586
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -1.594      -0.078      -0.246       0.238      -0.109       0.711

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.177E+02 -.272E+01 -.765E+01   -.204E+02 0.313E+01 0.880E+01   0.402E+01 -.616E+00 -.173E+01   -.183E-04 0.307E-05 0.846E-05
   -.177E+02 0.272E+01 0.765E+01   0.204E+02 -.313E+01 -.880E+01   -.402E+01 0.616E+00 0.173E+01   0.183E-04 -.307E-05 -.846E-05
 -----------------------------------------------------------------------------------------------
   -.281E-11 0.664E-12 0.953E-12   0.000E+00 0.000E+00 0.000E+00   -.693E-11 -.546E-11 0.330E-11   0.258E-11 -.736E-12 -.135E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63627      5.05568      5.15684         1.341254     -0.205317     -0.578220
      5.36373      4.94432      4.84316        -1.341254      0.205317      0.578220
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351517 eV

  energy  without entropy=       -6.73351517  energy(sigma->0) =       -6.73351517
 d Force = 0.1675153E-05[-0.280E-03, 0.283E-03]  d Energy = 0.1535780E-05 0.139E-06
 d Force = 0.9498962E-05[ 0.430E-02,-0.428E-02]  d Ewald  = 0.9501375E-05-0.241E-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  =        -6.733515  see above
  kinetic energy EKIN   =         0.036158
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.59 K)
  nose potential ES     =        -0.085640
  nose kinetic   EPS    =         0.051117
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731881 eV

  maximum distance moved by ions :      0.99E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.428 BETA=-1.471
    WAVPRE:  cpu time      0.0835: 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      2.1428: real time      2.1458


--------------------------------------- Ionic step      138  -------------------------------------------




--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0695
    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
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3509: real time      0.3510

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1565924E-05  (-0.1336378E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394123 magnetization 

 Broyden mixing:
  rms(total) = 0.40356E-04    rms(broyden)= 0.40209E-04
  rms(prec ) = 0.58994E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777819
  -Hartree energ DENC   =       -26.55769540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630502
  PAW double counting   =        20.27346694      -20.31845103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14860305
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351291 eV

  energy without entropy =       -6.73351291  energy(sigma->0) =       -6.73351291


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1015: real time      0.1015
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3251: real time      0.3253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1443909E-05  (-0.6374214E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.11037E-04    rms(broyden)= 0.11001E-04
  rms(prec ) = 0.26088E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0430
  1.0430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777819
  -Hartree energ DENC   =       -26.55796242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634353
  PAW double counting   =        20.27399006      -20.31897575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837441
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351435 eV

  energy without entropy =       -6.73351435  energy(sigma->0) =       -6.73351435


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0317: real time      0.0317
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1024
    MIXING:  cpu time      0.0980: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3303: real time      0.3304

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1054965E-05  (-0.4537348E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.78511E-05    rms(broyden)= 0.78482E-05
  rms(prec ) = 0.20185E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8302
  1.0601  2.6002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777819
  -Hartree energ DENC   =       -26.55794435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633986
  PAW double counting   =        20.27397074      -20.31895652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838975
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351541 eV

  energy without entropy =       -6.73351541  energy(sigma->0) =       -6.73351541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0317: real time      0.0317
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3319: real time      0.3320

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2355475E-05  (-0.3365152E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.26087E-05    rms(broyden)= 0.26082E-05
  rms(prec ) = 0.58150E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8506
  3.4442  1.0538  1.0538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777819
  -Hartree energ DENC   =       -26.55787122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632720
  PAW double counting   =        20.27393910      -20.31892484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845261
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351776 eV

  energy without entropy =       -6.73351776  energy(sigma->0) =       -6.73351776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    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
    --------------------------------------------
      LOOP:  cpu time      0.1309: real time      0.1309

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2483606E-06  (-0.2957989E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777819
  -Hartree energ DENC   =       -26.55787447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632771
  PAW double counting   =        20.27395383      -20.31893963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845008
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351801 eV

  energy without entropy =       -6.73351801  energy(sigma->0) =       -6.73351801


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3864     alpha+bet : -0.0552

 val. band max:      -10.0742250401   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1676348276   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9065902126
 Fermi energy:        -9.9976501406

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1676      0.00000
      3       0.2086      0.00000
      4       0.9330      0.00000
      5       0.9359      0.00000
      6       1.3539      0.00000
      7       1.3736      0.00000
      8       1.3919      0.00000
      9       1.8684      0.00000
     10       2.2561      0.00000
     11       2.2751      0.00000
     12       2.6946      0.00000
     13       2.7051      0.00000
     14       2.7356      0.00000
     15       2.8501      0.00000
     16       2.8680      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.003  -0.007
 -4.033  -6.864   0.002   0.006  -0.013
  0.001   0.002  -0.341   0.001  -0.002
  0.003   0.006   0.001  -0.338  -0.006
 -0.007  -0.013  -0.002  -0.006  -0.328
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.044  -0.134   0.290
 -0.406   0.059   0.006   0.019  -0.042
 -0.044   0.006   0.001   0.002  -0.005
 -0.134   0.019   0.002   0.006  -0.014
  0.290  -0.042  -0.005  -0.014   0.030


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1357: real time      0.1357
    FORLOC:  cpu time      0.0122: real time      0.0122
    FORNL :  cpu time      0.0141: real time      0.0142
    STRESS:  cpu time      0.0864: real time      0.0864
    FORHAR:  cpu time      0.0121: real time      0.0121
    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      11.86679    -2.39125     0.37223    -2.22228     1.02499    -6.69397
  Hartree     9.99308     8.09884     8.46597    -0.28963     0.13360    -0.87242
  E(xc)      -5.66490    -5.84265    -5.80820    -0.02787     0.01285    -0.08394
  Local     -26.08012   -15.18158   -17.29396     1.68826    -0.77869     5.08535
  n-local    -5.72024    -5.09064    -5.21272     0.09872    -0.04551     0.29735
  augment     0.21764     0.25836     0.25043     0.00638    -0.00294     0.01923
  Kinetic    14.39499    20.09087    18.98689     0.89295    -0.41184     2.68981
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.98302    -0.04830    -0.22961     0.14653    -0.06753     0.44140
  in kB      -1.57498    -0.07739    -0.36788     0.23477    -0.10820     0.70720
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.63 kB
  Total+kin.    -1.554      -0.077      -0.258       0.232      -0.115       0.755

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.809E+01   -.202E+02 0.309E+01 0.931E+01   0.398E+01 -.609E+00 -.183E+01   -.318E-05 0.385E-06 0.154E-06
   -.175E+02 0.269E+01 0.809E+01   0.202E+02 -.309E+01 -.931E+01   -.398E+01 0.609E+00 0.183E+01   0.318E-05 -.385E-06 -.154E-06
 -----------------------------------------------------------------------------------------------
   0.735E-12 -.193E-12 -.101E-11   0.000E+00 0.000E+00 0.000E+00   -.764E-11 -.227E-11 0.113E-10   -.555E-12 0.155E-12 0.752E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64023      5.05509      5.16593         1.326616     -0.203127     -0.611694
      5.35977      4.94491      4.83407        -1.326616      0.203127      0.611694
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351801 eV

  energy  without entropy=       -6.73351801  energy(sigma->0) =       -6.73351801
 d Force = 0.2564175E-05[-0.361E-03, 0.366E-03]  d Energy = 0.2842827E-05-0.279E-06
 d Force = 0.1072947E-04[ 0.555E-02,-0.553E-02]  d Ewald  = 0.1073301E-04-0.353E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1386: real time      0.1387


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733518  see above
  kinetic energy EKIN   =         0.046444
  kin. lattice  EKIN_LAT=         0.000000  (temperature  538.95 K)
  nose potential ES     =        -0.092110
  nose kinetic   EPS    =         0.047345
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731839 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.412 BETA=-1.456
    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      2.1399: real time      2.1419


--------------------------------------- Ionic step      139  -------------------------------------------




--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0315: real time      0.0315
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1040
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3498: real time      0.3499

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1589835E-05  (-0.1841707E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Broyden mixing:
  rms(total) = 0.43345E-04    rms(broyden)= 0.43060E-04
  rms(prec ) = 0.59220E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776627
  -Hartree energ DENC   =       -26.55816730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18637476
  PAW double counting   =        20.27349791      -20.31848587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14819155
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351935 eV

  energy without entropy =       -6.73351935  energy(sigma->0) =       -6.73351935


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6168545E-06  (-0.5808290E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776627
  -Hartree energ DENC   =       -26.55788677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633225
  PAW double counting   =        20.27293819      -20.31792444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843190
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351997 eV

  energy without entropy =       -6.73351997  energy(sigma->0) =       -6.73351997


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3962     alpha+bet : -0.0552

 val. band max:      -10.0742159494   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1757995508   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8984163987
 Fermi energy:        -9.9977023510

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1758      0.00000
      3       0.2044      0.00000
      4       0.9306      0.00000
      5       0.9471      0.00000
      6       1.3466      0.00000
      7       1.3599      0.00000
      8       1.3807      0.00000
      9       1.8223      0.00000
     10       2.2605      0.00000
     11       2.2652      0.00000
     12       2.6687      0.00000
     13       2.6968      0.00000
     14       2.7568      0.00000
     15       2.8313      0.00000
     16       2.8577      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.003  -0.007
 -4.033  -6.864   0.002   0.007  -0.013
  0.001   0.002  -0.341   0.001  -0.002
  0.003   0.007   0.001  -0.338  -0.006
 -0.007  -0.013  -0.002  -0.006  -0.328
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.044  -0.142   0.286
 -0.406   0.059   0.006   0.021  -0.042
 -0.044   0.006   0.001   0.002  -0.004
 -0.142   0.021   0.002   0.007  -0.015
  0.286  -0.042  -0.004  -0.015   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1341: real time      0.1341
    FORLOC:  cpu time      0.0120: real time      0.0121
    FORNL :  cpu time      0.0141: real time      0.0141
    STRESS:  cpu time      0.0864: real time      0.0864
    FORHAR:  cpu time      0.0120: 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      11.48374    -2.40004     0.76406    -2.16460     1.07368    -7.00990
  Hartree     9.94218     8.09766     8.51801    -0.28211     0.13994    -0.91359
  E(xc)      -5.66968    -5.84276    -5.80333    -0.02714     0.01346    -0.08790
  Local     -25.78731   -15.17486   -17.59345     1.64444    -0.81567     5.32534
  n-local    -5.70332    -5.09025    -5.23001     0.09615    -0.04767     0.31137
  augment     0.21870     0.25838     0.24934     0.00622    -0.00308     0.02014
  Kinetic    14.54796    20.09434    18.83034     0.86977    -0.43139     2.81673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.95797    -0.04777    -0.25528     0.14273    -0.07074     0.46220
  in kB      -1.53484    -0.07654    -0.40900     0.22867    -0.11334     0.74052
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -0.62 kB
  Total+kin.    -1.505      -0.076      -0.272       0.224      -0.123       0.805

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.859E+01   -.199E+02 0.305E+01 0.988E+01   0.393E+01 -.601E+00 -.195E+01   0.659E-05 -.179E-05 -.483E-05
   -.173E+02 0.265E+01 0.859E+01   0.199E+02 -.305E+01 -.988E+01   -.393E+01 0.601E+00 0.195E+01   -.659E-05 0.179E-05 0.483E-05
 -----------------------------------------------------------------------------------------------
   0.377E-12 -.941E-12 -.905E-11   0.000E+00 0.000E+00 0.000E+00   0.683E-12 0.950E-12 0.857E-11   0.176E-11 0.617E-12 0.111E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64498      5.05437      5.17609         1.309080     -0.200511     -0.649107
      5.35502      4.94563      4.82391        -1.309080      0.200511      0.649107
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351997 eV

  energy  without entropy=       -6.73351997  energy(sigma->0) =       -6.73351997
 d Force = 0.3565921E-05[-0.462E-03, 0.469E-03]  d Energy = 0.1958329E-05 0.161E-05
 d Force = 0.1191996E-04[ 0.710E-02,-0.707E-02]  d Ewald  = 0.1192500E-04-0.504E-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  =        -6.733520  see above
  kinetic energy EKIN   =         0.058857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  683.01 K)
  nose potential ES     =        -0.098238
  nose kinetic   EPS    =         0.041069
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731832 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.383 BETA=-1.427
    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      1.1410: real time      1.1428


--------------------------------------- Ionic step      140  -------------------------------------------




--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0315: real time      0.0315
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3494: real time      0.3495

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9296195E-06  (-0.1987098E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.30949E-04    rms(broyden)= 0.29985E-04
  rms(prec ) = 0.54711E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775335
  -Hartree energ DENC   =       -26.55772185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631194
  PAW double counting   =        20.27177158      -20.31675698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856474
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352028 eV

  energy without entropy =       -6.73352028  energy(sigma->0) =       -6.73352028


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    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      0.1021: real time      0.1021
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3297: real time      0.3298

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1124723E-05  (-0.1991563E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.21866E-04    rms(broyden)= 0.21804E-04
  rms(prec ) = 0.44805E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9150
  0.9150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775335
  -Hartree energ DENC   =       -26.55765826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630139
  PAW double counting   =        20.27168168      -20.31666668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14861932
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352141 eV

  energy without entropy =       -6.73352141  energy(sigma->0) =       -6.73352141


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0315: real time      0.0315
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1297: real time      0.1297

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8889643E-06  (-0.3964757E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775335
  -Hartree energ DENC   =       -26.55775062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631435
  PAW double counting   =        20.27182268      -20.31680813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854036
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352230 eV

  energy without entropy =       -6.73352230  energy(sigma->0) =       -6.73352230


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.3989     alpha+bet : -0.0552

 val. band max:      -10.0742701783   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785476947   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8957224836
 Fermi energy:        -9.9977671035

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1785      0.00000
      3       0.2034      0.00000
      4       0.9293      0.00000
      5       0.9485      0.00000
      6       1.3464      0.00000
      7       1.3540      0.00000
      8       1.3784      0.00000
      9       1.8169      0.00000
     10       2.2572      0.00000
     11       2.2602      0.00000
     12       2.6650      0.00000
     13       2.6949      0.00000
     14       2.7571      0.00000
     15       2.8279      0.00000
     16       2.8558      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.003  -0.006
 -4.033  -6.864   0.002   0.007  -0.013
  0.001   0.002  -0.341   0.001  -0.002
  0.003   0.007   0.001  -0.337  -0.007
 -0.006  -0.013  -0.002  -0.007  -0.329
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.043  -0.151   0.281
 -0.406   0.059   0.006   0.022  -0.041
 -0.043   0.006   0.001   0.002  -0.004
 -0.151   0.022   0.002   0.008  -0.015
  0.281  -0.041  -0.004  -0.015   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0122: real time      0.0122
    FORNL :  cpu time      0.0141: real time      0.0141
    STRESS:  cpu time      0.0871: real time      0.0871
    FORHAR:  cpu time      0.0122: real time      0.0122
    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      11.03403    -2.41038     1.22410    -2.09683     1.12427    -7.33779
  Hartree     9.88246     8.09631     8.57915    -0.27328     0.14653    -0.95633
  E(xc)      -5.67527    -5.84287    -5.79757    -0.02629     0.01410    -0.09201
  Local     -25.44360   -15.16696   -17.94510     1.59296    -0.85411     5.57445
  n-local    -5.68347    -5.08980    -5.25033     0.09314    -0.04992     0.32594
  augment     0.21997     0.25841     0.24804     0.00603    -0.00323     0.02108
  Kinetic    14.72765    20.09854    18.64665     0.84254    -0.45172     2.94850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.92848    -0.04700    -0.28531     0.13827    -0.07409     0.48384
  in kB      -1.48759    -0.07530    -0.45712     0.22153    -0.11871     0.77520
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =     -0.60 kB
  Total+kin.    -1.445      -0.074      -0.290       0.215      -0.131       0.860

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.913E+01   -.196E+02 0.300E+01 0.105E+02   0.386E+01 -.592E+00 -.207E+01   -.338E-04 0.380E-05 0.139E-04
   -.170E+02 0.261E+01 0.913E+01   0.196E+02 -.300E+01 -.105E+02   -.386E+01 0.592E+00 0.207E+01   0.338E-04 -.380E-05 -.139E-04
 -----------------------------------------------------------------------------------------------
   -.427E-11 -.283E-12 -.289E-11   0.000E+00 0.000E+00 0.000E+00   0.233E-11 0.100E-11 0.330E-11   0.402E-11 0.579E-12 0.335E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65064      5.05352      5.18731         1.288285     -0.197406     -0.690564
      5.34936      4.94648      4.81269        -1.288285      0.197406      0.690564
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352230 eV

  energy  without entropy=       -6.73352230  energy(sigma->0) =       -6.73352230
 d Force = 0.3886007E-05[-0.582E-03, 0.589E-03]  d Energy = 0.2326452E-05 0.156E-05
 d Force = 0.1291304E-04[ 0.892E-02,-0.889E-02]  d Ewald  = 0.1291995E-04-0.691E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733522  see above
  kinetic energy EKIN   =         0.073011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  847.25 K)
  nose potential ES     =        -0.103819
  nose kinetic   EPS    =         0.032445
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731886 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.339 BETA=-1.383
    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      1.4769: real time      1.4787


--------------------------------------- Ionic step      141  -------------------------------------------




--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0677
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0316: real time      0.0316
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3477: real time      0.3479

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2183014E-05  (-0.3393066E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.29880E-04    rms(broyden)= 0.28494E-04
  rms(prec ) = 0.44181E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773985
  -Hartree energ DENC   =       -26.55825051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18639031
  PAW double counting   =        20.27191603      -20.31690362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14810207
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352359 eV

  energy without entropy =       -6.73352359  energy(sigma->0) =       -6.73352359


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3282: real time      0.3283

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1427043E-05  (-0.5286093E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.19804E-04    rms(broyden)= 0.19711E-04
  rms(prec ) = 0.32688E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1060
  2.1060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773985
  -Hartree energ DENC   =       -26.55815176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18637386
  PAW double counting   =        20.27177201      -20.31675898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14818642
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352502 eV

  energy without entropy =       -6.73352502  energy(sigma->0) =       -6.73352502


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1028: real time      0.1035
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3312: real time      0.3320

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2131714E-05  (-0.2063388E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.49133E-05    rms(broyden)= 0.48997E-05
  rms(prec ) = 0.11122E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7687
  0.8432  2.6942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773985
  -Hartree energ DENC   =       -26.55788527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633146
  PAW double counting   =        20.27139458      -20.31638012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841407
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352715 eV

  energy without entropy =       -6.73352715  energy(sigma->0) =       -6.73352715


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0315: real time      0.0315
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1301: real time      0.1301

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5637220E-06  (-0.3270983E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773985
  -Hartree energ DENC   =       -26.55784184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632445
  PAW double counting   =        20.27136219      -20.31634761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845118
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352771 eV

  energy without entropy =       -6.73352771  energy(sigma->0) =       -6.73352771


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3905     alpha+bet : -0.0552

 val. band max:      -10.0742255897   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1706914768   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9035341129
 Fermi energy:        -9.9976526280

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1707      0.00000
      3       0.2094      0.00000
      4       0.9294      0.00000
      5       0.9333      0.00000
      6       1.3435      0.00000
      7       1.3791      0.00000
      8       1.3854      0.00000
      9       1.8743      0.00000
     10       2.2378      0.00000
     11       2.2685      0.00000
     12       2.6945      0.00000
     13       2.7086      0.00000
     14       2.7249      0.00000
     15       2.8440      0.00000
     16       2.8677      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.004  -0.006
 -4.033  -6.864   0.002   0.007  -0.013
  0.001   0.002  -0.341   0.001  -0.002
  0.004   0.007   0.001  -0.337  -0.007
 -0.006  -0.013  -0.002  -0.007  -0.329
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.042  -0.161   0.276
 -0.406   0.059   0.006   0.023  -0.040
 -0.042   0.006   0.001   0.002  -0.004
 -0.161   0.023   0.002   0.009  -0.016
  0.276  -0.040  -0.004  -0.016   0.027


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1336: real time      0.1337
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.51333    -2.42237     1.75678    -2.01829     1.17512    -7.66680
  Hartree     9.81327     8.09471     8.64992    -0.26305     0.15316    -0.99921
  E(xc)      -5.68177    -5.84303    -5.79094    -0.02531     0.01473    -0.09614
  Local     -25.04556   -15.15779   -18.35227     1.53329    -0.89274     5.82440
  n-local    -5.66047    -5.08926    -5.27383     0.08965    -0.05219     0.34054
  augment     0.22144     0.25845     0.24650     0.00580    -0.00339     0.02203
  Kinetic    14.93569    20.10331    18.43379     0.81098    -0.47216     3.08071
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89432    -0.04623    -0.32031     0.13307    -0.07746     0.50553
  in kB      -1.43286    -0.07407    -0.51319     0.21321    -0.12411     0.80996
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =     -0.59 kB
  Total+kin.    -1.374      -0.073      -0.315       0.204      -0.140       0.918

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.167E+02 -.256E+01 -.973E+01   -.192E+02 0.295E+01 0.112E+02   0.379E+01 -.581E+00 -.221E+01   -.124E-04 0.183E-05 0.496E-05
   -.167E+02 0.256E+01 0.973E+01   0.192E+02 -.295E+01 -.112E+02   -.379E+01 0.581E+00 0.221E+01   0.124E-04 -.183E-05 -.496E-05
 -----------------------------------------------------------------------------------------------
   -.275E-11 -.270E-12 -.267E-11   0.000E+00 0.000E+00 0.000E+00   0.378E-11 0.542E-11 0.133E-11   0.335E-11 0.498E-12 0.395E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65731      5.05252      5.19952         1.263702     -0.193677     -0.735655
      5.34269      4.94748      4.80048        -1.263702      0.193677      0.735655
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352771 eV

  energy  without entropy=       -6.73352771  energy(sigma->0) =       -6.73352771
 d Force = 0.3004862E-05[-0.715E-03, 0.721E-03]  d Energy = 0.5416529E-05-0.241E-05
 d Force = 0.1349240E-04[ 0.109E-01,-0.109E-01]  d Ewald  = 0.1350132E-04-0.892E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1364: 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  =        -6.733528  see above
  kinetic energy EKIN   =         0.087859
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1019.55 K)
  nose potential ES     =        -0.108622
  nose kinetic   EPS    =         0.022267
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732024 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.280 BETA=-1.321
    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      1.7982: real time      1.8009


--------------------------------------- Ionic step      142  -------------------------------------------




--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0680
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3453

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2941344E-06  (-0.4497064E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394132 magnetization 

 Broyden mixing:
  rms(total) = 0.69666E-04    rms(broyden)= 0.68643E-04
  rms(prec ) = 0.92310E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772642
  -Hartree energ DENC   =       -26.55758796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18628851
  PAW double counting   =        20.27125937      -20.31624380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14865582
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352686 eV

  energy without entropy =       -6.73352686  energy(sigma->0) =       -6.73352686


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0498
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1287: real time      0.1289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9293239E-06  (-0.1799340E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394132 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772642
  -Hartree energ DENC   =       -26.55800819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635090
  PAW double counting   =        20.27189163      -20.31687820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14829678
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352779 eV

  energy without entropy =       -6.73352779  energy(sigma->0) =       -6.73352779


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3988     alpha+bet : -0.0552

 val. band max:      -10.0741483882   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1781588339   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8959895543
 Fermi energy:        -9.9976188816

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1782      0.00000
      3       0.2084      0.00000
      4       0.9291      0.00000
      5       0.9363      0.00000
      6       1.3316      0.00000
      7       1.3617      0.00000
      8       1.3834      0.00000
      9       1.8374      0.00000
     10       2.2527      0.00000
     11       2.2591      0.00000
     12       2.6864      0.00000
     13       2.7006      0.00000
     14       2.7358      0.00000
     15       2.8189      0.00000
     16       2.8604      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.004  -0.006
 -4.033  -6.864   0.002   0.008  -0.013
  0.001   0.002  -0.341   0.001  -0.002
  0.004   0.008   0.001  -0.336  -0.007
 -0.006  -0.013  -0.002  -0.007  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.041  -0.171   0.270
 -0.406   0.059   0.006   0.025  -0.039
 -0.041   0.006   0.001   0.003  -0.004
 -0.171   0.025   0.003   0.011  -0.017
  0.270  -0.039  -0.004  -0.017   0.026


------------------------ 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      0.0117: 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       9.92249    -2.43600     2.36123    -1.92910     1.22400    -7.98234
  Hartree     9.73477     8.09289     8.73021    -0.25143     0.15953    -1.04032
  E(xc)      -5.68916    -5.84323    -5.78345    -0.02419     0.01535    -0.10009
  Local     -24.59392   -15.14736   -18.81426     1.46554    -0.92988     6.06409
  n-local    -5.63436    -5.08865    -5.30050     0.08569    -0.05436     0.35455
  augment     0.22312     0.25849     0.24473     0.00555    -0.00352     0.02294
  Kinetic    15.17167    20.10873    18.19233     0.77515    -0.49180     3.20746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.85565    -0.04538    -0.35997     0.12720    -0.08068     0.52629
  in kB      -1.37090    -0.07271    -0.57674     0.20380    -0.12927     0.84321
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -0.57 kB
  Total+kin.    -1.292      -0.071      -0.352       0.192      -0.149       0.977

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.163E+02 -.250E+01 -.104E+02   -.188E+02 0.288E+01 0.119E+02   0.370E+01 -.568E+00 -.235E+01   0.363E-04 -.433E-05 -.971E-05
   -.163E+02 0.250E+01 0.104E+02   0.188E+02 -.288E+01 -.119E+02   -.370E+01 0.568E+00 0.235E+01   -.363E-04 0.433E-05 0.971E-05
 -----------------------------------------------------------------------------------------------
   -.831E-12 -.444E-11 -.822E-11   0.000E+00 0.000E+00 0.000E+00   -.365E-11 -.300E-11 0.197E-11   0.653E-11 0.507E-11 0.161E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66504      5.05136      5.21252         1.235299     -0.189359     -0.783569
      5.33496      4.94864      4.78748        -1.235299      0.189359      0.783569
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352779 eV

  energy  without entropy=       -6.73352779  energy(sigma->0) =       -6.73352779
 d Force = 0.3612353E-05[-0.844E-03, 0.851E-03]  d Energy = 0.7146748E-07 0.354E-05
 d Force = 0.1341422E-04[ 0.129E-01,-0.129E-01]  d Ewald  = 0.1342484E-04-0.106E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1365: real time      0.1365


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733528  see above
  kinetic energy EKIN   =         0.101618
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1179.22 K)
  nose potential ES     =        -0.112401
  nose kinetic   EPS    =         0.012093
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732218 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.207 BETA=-1.245
    WAVPRE:  cpu time      0.0829: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1341: real time      1.1358


--------------------------------------- Ionic step      143  -------------------------------------------




--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1022: real time      0.1022
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3462: real time      0.3463

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5706057E-06  (-0.5770423E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394096 magnetization 

 Broyden mixing:
  rms(total) = 0.10551E-03    rms(broyden)= 0.10411E-03
  rms(prec ) = 0.14039E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771393
  -Hartree energ DENC   =       -26.55819829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638317
  PAW double counting   =        20.27290369      -20.31789101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14812421
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352629 eV

  energy without entropy =       -6.73352629  energy(sigma->0) =       -6.73352629


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3255: real time      0.3255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1815074E-05  (-0.1188715E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.56667E-04    rms(broyden)= 0.56550E-04
  rms(prec ) = 0.87241E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2768
  1.2768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771393
  -Hartree energ DENC   =       -26.55776151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631748
  PAW double counting   =        20.27220579      -20.31719093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849929
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352810 eV

  energy without entropy =       -6.73352810  energy(sigma->0) =       -6.73352810


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0352: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0967: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3330: real time      0.3332

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1692704E-05  (-0.7600676E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.32502E-04    rms(broyden)= 0.32492E-04
  rms(prec ) = 0.62721E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8563
  1.0165  2.6960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771393
  -Hartree energ DENC   =       -26.55782059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632582
  PAW double counting   =        20.27239321      -20.31737874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844985
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352979 eV

  energy without entropy =       -6.73352979  energy(sigma->0) =       -6.73352979


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1025: real time      0.1026
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3287: real time      0.3289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3027030E-05  (-0.2778364E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.10850E-04    rms(broyden)= 0.10847E-04
  rms(prec ) = 0.33713E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8221
  2.7554  1.0351  1.6757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771393
  -Hartree energ DENC   =       -26.55791628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633888
  PAW double counting   =        20.27266087      -20.31764708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836958
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353282 eV

  energy without entropy =       -6.73353282  energy(sigma->0) =       -6.73353282


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1009: real time      0.1009
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3283: real time      0.3284

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2546452E-05  (-0.4840544E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.41382E-05    rms(broyden)= 0.41379E-05
  rms(prec ) = 0.11402E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3356
  4.7146  2.6479  0.9898  0.9898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771393
  -Hartree energ DENC   =       -26.55787084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633046
  PAW double counting   =        20.27261252      -20.31759827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840960
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353537 eV

  energy without entropy =       -6.73353537  energy(sigma->0) =       -6.73353537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    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
    --------------------------------------------
      LOOP:  cpu time      0.1280: real time      0.1281

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4126393E-06  (-0.1238952E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771393
  -Hartree energ DENC   =       -26.55786670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632965
  PAW double counting   =        20.27260689      -20.31759264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841334
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353578 eV

  energy without entropy =       -6.73353578  energy(sigma->0) =       -6.73353578


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3879     alpha+bet : -0.0552

 val. band max:      -10.0742066684   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688764637   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9053302048
 Fermi energy:        -9.9976132426

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1689      0.00000
      3       0.2078      0.00000
      4       0.9324      0.00000
      5       0.9374      0.00000
      6       1.3460      0.00000
      7       1.3764      0.00000
      8       1.3927      0.00000
      9       1.8637      0.00000
     10       2.2597      0.00000
     11       2.2735      0.00000
     12       2.6920      0.00000
     13       2.7039      0.00000
     14       2.7354      0.00000
     15       2.8416      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
 -2.341  -4.033   0.001   0.004  -0.006
 -4.033  -6.864   0.002   0.008  -0.012
  0.001   0.002  -0.341   0.001  -0.002
  0.004   0.008   0.001  -0.336  -0.007
 -0.006  -0.012  -0.002  -0.007  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.040  -0.182   0.263
 -0.406   0.059   0.006   0.027  -0.038
 -0.040   0.006   0.001   0.003  -0.004
 -0.182   0.027   0.003   0.012  -0.017
  0.263  -0.038  -0.004  -0.017   0.025


------------------------ 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      0.0131: real time      0.0131
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0983: real time      0.0983
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.26963    -2.45108     3.02915    -1.83048     1.26835    -8.26761
  Hartree     9.64803     8.09089     8.81896    -0.23857     0.16531    -1.07751
  E(xc)      -5.69728    -5.84339    -5.77508    -0.02295     0.01590    -0.10368
  Local     -24.09489   -15.13584   -19.32483     1.39061    -0.96358     6.28082
  n-local    -5.60553    -5.08799    -5.32999     0.08131    -0.05633     0.36722
  augment     0.22502     0.25853     0.24283     0.00527    -0.00364     0.02376
  Kinetic    15.43253    20.11476    17.92547     0.73551    -0.50963     3.32214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81275    -0.04437    -0.40374     0.12069    -0.08361     0.54514
  in kB      -1.30217    -0.07110    -0.64686     0.19336    -0.13395     0.87341
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -0.56 kB
  Total+kin.    -1.200      -0.069      -0.405       0.178      -0.158       1.030

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+02 -.244E+01 -.110E+02   -.183E+02 0.281E+01 0.127E+02   0.361E+01 -.553E+00 -.250E+01   -.372E-05 0.727E-06 0.954E-06
   -.159E+02 0.244E+01 0.110E+02   0.183E+02 -.281E+01 -.127E+02   -.361E+01 0.553E+00 0.250E+01   0.372E-05 -.727E-06 -.954E-06
 -----------------------------------------------------------------------------------------------
   0.707E-11 -.146E-11 -.611E-11   0.000E+00 0.000E+00 0.000E+00   -.533E-12 0.944E-12 0.390E-12   -.514E-11 0.132E-11 0.561E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67380      5.05004      5.22602         1.202953     -0.184520     -0.833296
      5.32620      4.94996      4.77398        -1.202953      0.184520      0.833296
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353578 eV

  energy  without entropy=       -6.73353578  energy(sigma->0) =       -6.73353578
 d Force = 0.5536190E-05[-0.955E-03, 0.966E-03]  d Energy = 0.7993970E-05-0.246E-05
 d Force = 0.1247921E-04[ 0.146E-01,-0.146E-01]  d Ewald  = 0.1249059E-04-0.114E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733536  see above
  kinetic energy EKIN   =         0.112006
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1299.77 K)
  nose potential ES     =        -0.114932
  nose kinetic   EPS    =         0.004044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732417 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.123 BETA=-1.158
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.4477: real time      2.4500


--------------------------------------- Ionic step      144  -------------------------------------------




--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0676
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1005: real time      0.1005
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3415: real time      0.3416

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7286729E-05  (-0.5423819E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394130 magnetization 

 Broyden mixing:
  rms(total) = 0.68970E-04    rms(broyden)= 0.67028E-04
  rms(prec ) = 0.11905E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770329
  -Hartree energ DENC   =       -26.55765054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631507
  PAW double counting   =        20.27406277      -20.31904809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14859701
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352808 eV

  energy without entropy =       -6.73352808  energy(sigma->0) =       -6.73352808


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    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
    CHARGE:  cpu time      0.1071: real time      0.1072
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2547638E-05  (-0.6290318E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.31790E-04    rms(broyden)= 0.31597E-04
  rms(prec ) = 0.84459E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1931
  1.1931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770329
  -Hartree energ DENC   =       -26.55796323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635798
  PAW double counting   =        20.27454268      -20.31952942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14832836
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353063 eV

  energy without entropy =       -6.73353063  energy(sigma->0) =       -6.73353063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0474: real time      0.0475
     EDDAV:  cpu time      0.0318: real time      0.0318
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1240: real time      0.1240
    MIXING:  cpu time      0.0932: real time      0.0932
    --------------------------------------------
      LOOP:  cpu time      0.3473: real time      0.3475

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2300297E-05  (-0.6110596E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.20429E-04    rms(broyden)= 0.20417E-04
  rms(prec ) = 0.68334E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9043
  1.0286  2.7800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770329
  -Hartree energ DENC   =       -26.55792563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634877
  PAW double counting   =        20.27439447      -20.31938087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835938
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353293 eV

  energy without entropy =       -6.73353293  energy(sigma->0) =       -6.73353293


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0311: real time      0.0311
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1059: real time      0.1059
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3326: real time      0.3327

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5687401E-05  (-0.6639393E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.14905E-04    rms(broyden)= 0.14904E-04
  rms(prec ) = 0.32285E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9228
  3.0785  1.0378  1.6521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770329
  -Hartree energ DENC   =       -26.55782912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632560
  PAW double counting   =        20.27408371      -20.31906920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843933
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353862 eV

  energy without entropy =       -6.73353862  energy(sigma->0) =       -6.73353862


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3292: real time      0.3293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2092044E-05  (-0.4308220E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.47409E-05    rms(broyden)= 0.47407E-05
  rms(prec ) = 0.11138E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7623
  6.3683  2.6656  1.0077  1.0077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770329
  -Hartree energ DENC   =       -26.55787960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633147
  PAW double counting   =        20.27415287      -20.31913890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839626
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354071 eV

  energy without entropy =       -6.73354071  energy(sigma->0) =       -6.73354071


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    SETDIJ:  cpu time      0.0472: 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      0.1274: real time      0.1275

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3306238E-06  (-0.1234351E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770329
  -Hartree energ DENC   =       -26.55789470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633375
  PAW double counting   =        20.27419356      -20.31917973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838364
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354104 eV

  energy without entropy =       -6.73354104  energy(sigma->0) =       -6.73354104


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3865     alpha+bet : -0.0552

 val. band max:      -10.0741918223   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1672656331   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9069261892
 Fermi energy:        -9.9976294851

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1673      0.00000
      3       0.2074      0.00000
      4       0.9332      0.00000
      5       0.9417      0.00000
      6       1.3612      0.00000
      7       1.3689      0.00000
      8       1.3877      0.00000
      9       1.8589      0.00000
     10       2.2636      0.00000
     11       2.2716      0.00000
     12       2.6890      0.00000
     13       2.7036      0.00000
     14       2.7437      0.00000
     15       2.8527      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
 -2.341  -4.033   0.001   0.004  -0.006
 -4.033  -6.864   0.002   0.009  -0.012
  0.001   0.002  -0.341   0.001  -0.002
  0.004   0.009   0.001  -0.335  -0.008
 -0.006  -0.012  -0.002  -0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.039  -0.193   0.255
 -0.406   0.059   0.006   0.028  -0.037
 -0.039   0.006   0.001   0.003  -0.004
 -0.193   0.028   0.003   0.013  -0.018
  0.255  -0.037  -0.004  -0.018   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1346: real time      0.1346
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0916: real time      0.0916
    FORHAR:  cpu time      0.0117: real time      0.0117
    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       8.57106    -2.46724     3.74388    -1.72486     1.30568    -8.50644
  Hartree     9.55522     8.08874     8.91391    -0.22481     0.17018    -1.10864
  E(xc)      -5.70600    -5.84360    -5.76618    -0.02163     0.01637    -0.10667
  Local     -23.56092   -15.12348   -19.87113     1.31038    -0.99193     6.46225
  n-local    -5.57468    -5.08727    -5.36154     0.07662    -0.05799     0.37782
  augment     0.22706     0.25855     0.24083     0.00495    -0.00376     0.02444
  Kinetic    15.71156    20.12120    17.63996     0.69307    -0.52462     3.41809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76694    -0.04335    -0.45053     0.11371    -0.08609     0.56084
  in kB      -1.22878    -0.06945    -0.72183     0.18219    -0.13792     0.89857
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -0.55 kB
  Total+kin.    -1.105      -0.067      -0.476       0.164      -0.164       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
 -----------------------------------------------------------------------------------------------
   0.154E+02 -.237E+01 -.117E+02   -.178E+02 0.273E+01 0.135E+02   0.350E+01 -.537E+00 -.265E+01   0.296E-05 -.525E-06 -.219E-05
   -.154E+02 0.237E+01 0.117E+02   0.178E+02 -.273E+01 -.135E+02   -.350E+01 0.537E+00 0.265E+01   -.296E-05 0.525E-06 0.219E-05
 -----------------------------------------------------------------------------------------------
   -.264E-11 0.855E-12 0.342E-11   0.000E+00 0.000E+00 0.000E+00   -.149E-12 0.123E-11 0.934E-11   0.134E-11 -.103E-11 -.387E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68343      5.04859      5.23963         1.167331     -0.179213     -0.883482
      5.31657      4.95141      4.76037        -1.167331      0.179213      0.883482
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354104 eV

  energy  without entropy=       -6.73354104  energy(sigma->0) =       -6.73354104
 d Force = 0.4990791E-05[-0.103E-02, 0.104E-02]  d Energy = 0.5258636E-05-0.268E-06
 d Force = 0.1062941E-04[ 0.157E-01,-0.157E-01]  d Ewald  = 0.1064012E-04-0.107E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1364: real time      0.1365


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733541  see above
  kinetic energy EKIN   =         0.116899
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1356.55 K)
  nose potential ES     =        -0.116044
  nose kinetic   EPS    =         0.000161
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732525 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.034 BETA=-1.067
    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      2.4734: real time      2.4754


--------------------------------------- Ionic step      145  -------------------------------------------




--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0674
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0352: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1002: real time      0.1002
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3458: real time      0.3460

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7249673E-07  (-0.6842381E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394102 magnetization 

 Broyden mixing:
  rms(total) = 0.66892E-04    rms(broyden)= 0.64223E-04
  rms(prec ) = 0.80564E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769527
  -Hartree energ DENC   =       -26.55793536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634052
  PAW double counting   =        20.27625047      -20.32123627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834170
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354064 eV

  energy without entropy =       -6.73354064  energy(sigma->0) =       -6.73354064


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1237: real time      0.1237

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6858791E-06  (-0.1396564E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394102 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769527
  -Hartree energ DENC   =       -26.55764765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629772
  PAW double counting   =        20.27578168      -20.32076625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14858852
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354132 eV

  energy without entropy =       -6.73354132  energy(sigma->0) =       -6.73354132


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3371       2 -41.3371
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3978     alpha+bet : -0.0552

 val. band max:      -10.0742942590   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1770953150   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8971989440
 Fermi energy:        -9.9977478743

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1771      0.00000
      3       0.2088      0.00000
      4       0.9294      0.00000
      5       0.9350      0.00000
      6       1.3352      0.00000
      7       1.3622      0.00000
      8       1.3828      0.00000
      9       1.8469      0.00000
     10       2.2485      0.00000
     11       2.2568      0.00000
     12       2.6900      0.00000
     13       2.7014      0.00000
     14       2.7317      0.00000
     15       2.8216      0.00000
     16       2.8631      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.005  -0.006
 -4.033  -6.864   0.002   0.009  -0.011
  0.001   0.002  -0.341   0.001  -0.001
  0.005   0.009   0.001  -0.334  -0.008
 -0.006  -0.011  -0.001  -0.008  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.038  -0.204   0.247
 -0.406   0.059   0.006   0.030  -0.036
 -0.038   0.006   0.001   0.003  -0.003
 -0.204   0.030   0.003   0.015  -0.018
  0.247  -0.036  -0.003  -0.018   0.022


------------------------ 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      0.0959: 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       7.84989    -2.48395     4.48175    -1.61574     1.33411    -8.68680
  Hartree     9.45945     8.08654     9.01195    -0.21059     0.17388    -1.13214
  E(xc)      -5.71493    -5.84377    -5.75695    -0.02026     0.01673    -0.10892
  Local     -23.00972   -15.11073   -20.43515     1.22749    -1.01353     6.59926
  n-local    -5.54285    -5.08655    -5.39413     0.07177    -0.05926     0.38583
  augment     0.22913     0.25860     0.23875     0.00465    -0.00383     0.02496
  Kinetic    15.99967    20.12794    17.34528     0.64923    -0.53605     3.49053
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71962    -0.04216    -0.49876     0.10654    -0.08795     0.57272
  in kB      -1.15295    -0.06755    -0.79911     0.17070    -0.14091     0.91760
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.13 kB
  total pressure  =     -0.55 kB
  Total+kin.    -1.013      -0.064      -0.565       0.150      -0.168       1.099

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.149E+02 -.229E+01 -.123E+02   -.172E+02 0.264E+01 0.142E+02   0.339E+01 -.520E+00 -.280E+01   -.367E-04 0.672E-05 0.430E-04
   -.149E+02 0.229E+01 0.123E+02   0.172E+02 -.264E+01 -.142E+02   -.339E+01 0.520E+00 0.280E+01   0.367E-04 -.672E-05 -.430E-04
 -----------------------------------------------------------------------------------------------
   0.182E-10 -.702E-11 -.325E-10   0.000E+00 0.000E+00 0.000E+00   0.227E-11 -.996E-11 -.194E-11   -.937E-11 0.674E-11 0.228E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69369      5.04704      5.25291         1.129461     -0.173510     -0.932478
      5.30631      4.95296      4.74709        -1.129461      0.173510      0.932478
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354132 eV

  energy  without entropy=       -6.73354132  energy(sigma->0) =       -6.73354132
 d Force = 0.3380188E-05[-0.104E-02, 0.105E-02]  d Energy = 0.2827586E-06 0.310E-05
 d Force = 0.8019795E-05[ 0.160E-01,-0.159E-01]  d Ewald  = 0.8018550E-05 0.125E-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  =        -6.733541  see above
  kinetic energy EKIN   =         0.115182
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1336.62 K)
  nose potential ES     =        -0.115658
  nose kinetic   EPS    =         0.001535
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732483 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.947 BETA=-0.978
    WAVPRE:  cpu time      0.0825: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1265: real time      1.1282


--------------------------------------- Ionic step      146  -------------------------------------------




--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0302: real time      0.0302
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1027
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3444: real time      0.3445

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6226269E-05  (-0.6467578E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394126 magnetization 

 Broyden mixing:
  rms(total) = 0.10619E-03    rms(broyden)= 0.10427E-03
  rms(prec ) = 0.13435E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769025
  -Hartree energ DENC   =       -26.55747878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18627598
  PAW double counting   =        20.27736540      -20.32234924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14872445
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353441 eV

  energy without entropy =       -6.73353441  energy(sigma->0) =       -6.73353441


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1026: real time      0.1026
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3230: real time      0.3231

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1646147E-05  (-0.8345618E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394118 magnetization 

 Broyden mixing:
  rms(total) = 0.64100E-04    rms(broyden)= 0.63956E-04
  rms(prec ) = 0.89831E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1109
  2.1109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769025
  -Hartree energ DENC   =       -26.55778165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632081
  PAW double counting   =        20.27787334      -20.32285885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846640
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353606 eV

  energy without entropy =       -6.73353606  energy(sigma->0) =       -6.73353606


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1009: real time      0.1009
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3252: real time      0.3253

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2619470E-05  (-0.2265132E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.18515E-04    rms(broyden)= 0.18486E-04
  rms(prec ) = 0.45401E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8893
  1.0960  2.6827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769025
  -Hartree energ DENC   =       -26.55788916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633583
  PAW double counting   =        20.27800888      -20.32299510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837580
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353867 eV

  energy without entropy =       -6.73353867  energy(sigma->0) =       -6.73353867


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    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      0.1020: real time      0.1021
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3270

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1704343E-05  (-0.1049671E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.94279E-05    rms(broyden)= 0.94236E-05
  rms(prec ) = 0.30087E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2740
  1.0351  3.2262  2.5607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769025
  -Hartree energ DENC   =       -26.55790922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633820
  PAW double counting   =        20.27807819      -20.32306446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835977
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354038 eV

  energy without entropy =       -6.73354038  energy(sigma->0) =       -6.73354038


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3298: real time      0.3299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2394247E-05  (-0.4524829E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.49464E-05    rms(broyden)= 0.49462E-05
  rms(prec ) = 0.10210E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5524
  4.9844  2.6434  1.0098  1.5717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769025
  -Hartree energ DENC   =       -26.55784857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632813
  PAW double counting   =        20.27813646      -20.32312214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841334
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354277 eV

  energy without entropy =       -6.73354277  energy(sigma->0) =       -6.73354277


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0504: 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      0.1281: real time      0.1282

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2461068E-06  (-0.5325909E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769025
  -Hartree energ DENC   =       -26.55787178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633136
  PAW double counting   =        20.27813444      -20.32312040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839332
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354302 eV

  energy without entropy =       -6.73354302  energy(sigma->0) =       -6.73354302


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3860     alpha+bet : -0.0552

 val. band max:      -10.0741966603   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674709105   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9067257498
 Fermi energy:        -9.9976139599

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1675      0.00000
      3       0.2066      0.00000
      4       0.9329      0.00000
      5       0.9422      0.00000
      6       1.3544      0.00000
      7       1.3715      0.00000
      8       1.3958      0.00000
      9       1.8589      0.00000
     10       2.2668      0.00000
     11       2.2764      0.00000
     12       2.6886      0.00000
     13       2.7024      0.00000
     14       2.7430      0.00000
     15       2.8481      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
 -2.341  -4.033   0.001   0.005  -0.005
 -4.033  -6.864   0.002   0.010  -0.011
  0.001   0.002  -0.341   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.008
 -0.005  -0.011  -0.001  -0.008  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.037  -0.214   0.238
 -0.406   0.059   0.005   0.031  -0.035
 -0.037   0.005   0.000   0.003  -0.003
 -0.214   0.031   0.003   0.016  -0.018
  0.238  -0.035  -0.003  -0.018   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1345: real time      0.1345
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0830: real time      0.0830
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0981: real time      0.0982
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.13232    -2.50060     5.21597    -1.50708     1.35283    -8.80354
  Hartree     9.36408     8.08432     9.10949    -0.19642     0.17632    -1.14736
  E(xc)      -5.72393    -5.84401    -5.74782    -0.01890     0.01696    -0.11040
  Local     -22.46117   -15.09798   -20.99636     1.14493    -1.02775     6.68795
  n-local    -5.51115    -5.08580    -5.42653     0.06694    -0.06009     0.39101
  augment     0.23115     0.25865     0.23660     0.00432    -0.00389     0.02530
  Kinetic    16.28634    20.13454    17.05187     0.60556    -0.54358     3.53748
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.67262    -0.04114    -0.54704     0.09935    -0.08919     0.58045
  in kB      -1.07765    -0.06592    -0.87645     0.15918    -0.14291     0.92998
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -0.55 kB
  Total+kin.    -0.929      -0.063      -0.667       0.137      -0.170       1.106

 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
 -----------------------------------------------------------------------------------------------
   0.144E+02 -.222E+01 -.129E+02   -.166E+02 0.255E+01 0.149E+02   0.327E+01 -.502E+00 -.294E+01   -.155E-05 0.315E-06 0.920E-06
   -.144E+02 0.222E+01 0.129E+02   0.166E+02 -.255E+01 -.149E+02   -.327E+01 0.502E+00 0.294E+01   0.155E-05 -.315E-06 -.920E-06
 -----------------------------------------------------------------------------------------------
   0.102E-11 -.438E-12 -.117E-11   0.000E+00 0.000E+00 0.000E+00   0.226E-11 0.213E-11 0.872E-11   -.363E-12 0.530E-12 0.962E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70426      5.04544      5.26547         1.090398     -0.167569     -0.978898
      5.29574      4.95456      4.73453        -1.090398      0.167569      0.978898
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354302 eV

  energy  without entropy=       -6.73354302  energy(sigma->0) =       -6.73354302
 d Force = 0.5126582E-08[-0.101E-02, 0.101E-02]  d Energy = 0.1698165E-05-0.169E-05
 d Force = 0.5001418E-05[ 0.153E-01,-0.153E-01]  d Ewald  = 0.5016899E-05-0.155E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733543  see above
  kinetic energy EKIN   =         0.107251
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1244.59 K)
  nose potential ES     =        -0.113801
  nose kinetic   EPS    =         0.007772
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732321 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.868 BETA=-0.898
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.4359: real time      2.4380


--------------------------------------- Ionic step      147  -------------------------------------------




--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0687
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1019: real time      0.1020
    MIXING:  cpu time      0.0958: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3441: real time      0.3443

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1094693E-04  (-0.5112444E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.48592E-04    rms(broyden)= 0.46282E-04
  rms(prec ) = 0.80657E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768825
  -Hartree energ DENC   =       -26.55829901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18640624
  PAW double counting   =        20.27991027      -20.32489912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14802488
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353183 eV

  energy without entropy =       -6.73353183  energy(sigma->0) =       -6.73353183


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    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      0.1011: real time      0.1011
    MIXING:  cpu time      0.0961: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3215: real time      0.3217

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1782176E-05  (-0.8721145E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.31958E-04    rms(broyden)= 0.31811E-04
  rms(prec ) = 0.64530E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4294
  2.4294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768825
  -Hartree energ DENC   =       -26.55817414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638515
  PAW double counting   =        20.27968653      -20.32467432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14813150
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353361 eV

  energy without entropy =       -6.73353361  energy(sigma->0) =       -6.73353361


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3270

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3586653E-05  (-0.3108415E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.12308E-04    rms(broyden)= 0.12293E-04
  rms(prec ) = 0.33967E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7309
  0.8288  2.6329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768825
  -Hartree energ DENC   =       -26.55776152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631814
  PAW double counting   =        20.27902290      -20.32400796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848343
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353720 eV

  energy without entropy =       -6.73353720  energy(sigma->0) =       -6.73353720


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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
    --------------------------------------------
      LOOP:  cpu time      0.1287: real time      0.1288

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7676824E-06  (-0.1885105E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768825
  -Hartree energ DENC   =       -26.55776323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631738
  PAW double counting   =        20.27903839      -20.32402357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848160
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353796 eV

  energy without entropy =       -6.73353796  energy(sigma->0) =       -6.73353796


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3965     alpha+bet : -0.0552

 val. band max:      -10.0742407976   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1765701771   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8976706205
 Fermi energy:        -9.9977093042

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1766      0.00000
      3       0.2051      0.00000
      4       0.9298      0.00000
      5       0.9451      0.00000
      6       1.3396      0.00000
      7       1.3591      0.00000
      8       1.3857      0.00000
      9       1.8368      0.00000
     10       2.2537      0.00000
     11       2.2618      0.00000
     12       2.6794      0.00000
     13       2.6990      0.00000
     14       2.7467      0.00000
     15       2.8222      0.00000
     16       2.8607      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.005  -0.005
 -4.033  -6.864   0.002   0.010  -0.011
  0.001   0.002  -0.341   0.001  -0.001
  0.005   0.010   0.001  -0.333  -0.008
 -0.005  -0.011  -0.001  -0.008  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.035  -0.223   0.230
 -0.406   0.059   0.005   0.032  -0.033
 -0.035   0.005   0.000   0.003  -0.003
 -0.223   0.032   0.003   0.018  -0.018
  0.230  -0.033  -0.003  -0.018   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1336: real time      0.1338
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0967: real time      0.0967
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.44292    -2.51662     5.92138    -1.40262     1.36218    -8.85909
  Hartree     9.27251     8.08220     9.20321    -0.18281     0.17754    -1.15460
  E(xc)      -5.73251    -5.84420    -5.73901    -0.01759     0.01708    -0.11109
  Local     -21.93423   -15.08575   -21.53557     1.06557    -1.03485     6.73016
  n-local    -5.48071    -5.08509    -5.45768     0.06230    -0.06051     0.39348
  augment     0.23307     0.25869     0.23455     0.00403    -0.00391     0.02545
  Kinetic    16.56176    20.14097    16.77013     0.56358    -0.54733     3.55981
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.62745    -0.04005    -0.59325     0.09247    -0.08981     0.58412
  in kB      -1.00529    -0.06416    -0.95048     0.14815    -0.14389     0.93587
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -0.56 kB
  Total+kin.    -0.858      -0.061      -0.774       0.126      -0.168       1.097

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.139E+02 -.214E+01 -.135E+02   -.160E+02 0.246E+01 0.155E+02   0.315E+01 -.485E+00 -.306E+01   -.301E-04 0.359E-05 0.176E-04
   -.139E+02 0.214E+01 0.135E+02   0.160E+02 -.246E+01 -.155E+02   -.315E+01 0.485E+00 0.306E+01   0.301E-04 -.359E-05 -.176E-04
 -----------------------------------------------------------------------------------------------
   0.948E-11 -.254E-11 -.947E-11   0.000E+00 0.000E+00 0.000E+00   0.193E-11 -.381E-11 -.828E-12   -.724E-11 0.254E-11 0.769E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71478      5.04385      5.27700         1.051650     -0.161665     -1.021403
      5.28522      4.95615      4.72300        -1.051650      0.161665      1.021403
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353796 eV

  energy  without entropy=       -6.73353796  energy(sigma->0) =       -6.73353796
 d Force =-0.2201305E-05[-0.909E-03, 0.905E-03]  d Energy =-0.5056523E-05 0.286E-05
 d Force = 0.2006645E-05[ 0.138E-01,-0.138E-01]  d Ewald  = 0.2009419E-05-0.277E-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  =        -6.733538  see above
  kinetic energy EKIN   =         0.094839
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1100.55 K)
  nose potential ES     =        -0.110604
  nose kinetic   EPS    =         0.017193
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732110 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.801 BETA=-0.831
    WAVPRE:  cpu time      0.0831: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.7781: real time      1.7802


--------------------------------------- Ionic step      148  -------------------------------------------




--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0687
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0302: real time      0.0302
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1021
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3449

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1512770E-05  (-0.4908963E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.47946E-04    rms(broyden)= 0.45825E-04
  rms(prec ) = 0.57763E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768884
  -Hartree energ DENC   =       -26.55787293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633015
  PAW double counting   =        20.27929000      -20.32427696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838425
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353871 eV

  energy without entropy =       -6.73353871  energy(sigma->0) =       -6.73353871


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0475: 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      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5101141E-06  (-0.8526558E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768884
  -Hartree energ DENC   =       -26.55778005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631680
  PAW double counting   =        20.27908336      -20.32406955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846504
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353922 eV

  energy without entropy =       -6.73353922  energy(sigma->0) =       -6.73353922


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3921     alpha+bet : -0.0552

 val. band max:      -10.0742325220   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714712017   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9027613203
 Fermi energy:        -9.9976471465

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1715      0.00000
      3       0.2105      0.00000
      4       0.9313      0.00000
      5       0.9332      0.00000
      6       1.3473      0.00000
      7       1.3669      0.00000
      8       1.3843      0.00000
      9       1.8648      0.00000
     10       2.2453      0.00000
     11       2.2611      0.00000
     12       2.6963      0.00000
     13       2.7074      0.00000
     14       2.7288      0.00000
     15       2.8346      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
 -2.341  -4.033   0.001   0.005  -0.005
 -4.033  -6.864   0.002   0.011  -0.010
  0.001   0.002  -0.341   0.001  -0.001
  0.005   0.011   0.001  -0.333  -0.008
 -0.005  -0.010  -0.001  -0.008  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.034  -0.231   0.222
 -0.406   0.059   0.005   0.034  -0.032
 -0.034   0.005   0.000   0.003  -0.003
 -0.231   0.034   0.003   0.019  -0.018
  0.222  -0.032  -0.003  -0.018   0.018


------------------------ 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      0.0830: real time      0.0830
    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       5.80066    -2.53156     6.57859    -1.30523     1.36342    -8.86187
  Hartree     9.18718     8.08020     9.29049    -0.17012     0.17770    -1.15495
  E(xc)      -5.74051    -5.84439    -5.73084    -0.01637     0.01710    -0.11113
  Local     -21.44331   -15.07432   -22.03788     0.99160    -1.03579     6.73224
  n-local    -5.45234    -5.08442    -5.48669     0.05798    -0.06056     0.39360
  augment     0.23490     0.25872     0.23269     0.00375    -0.00391     0.02546
  Kinetic    16.81823    20.14690    16.50760     0.52446    -0.54782     3.56086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.58544    -0.03912    -0.63629     0.08606    -0.08987     0.58422
  in kB      -0.93798    -0.06268    -1.01945     0.13789    -0.14399     0.93603
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =     -0.58 kB
  Total+kin.    -0.801      -0.060      -0.878       0.117      -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
 -----------------------------------------------------------------------------------------------
   0.134E+02 -.206E+01 -.140E+02   -.154E+02 0.238E+01 0.161E+02   0.304E+01 -.468E+00 -.318E+01   -.368E-05 0.868E-06 0.953E-05
   -.134E+02 0.206E+01 0.140E+02   0.154E+02 -.238E+01 -.161E+02   -.304E+01 0.468E+00 0.318E+01   0.368E-05 -.868E-06 -.953E-05
 -----------------------------------------------------------------------------------------------
   0.107E-10 -.253E-11 -.194E-12   0.000E+00 0.000E+00 0.000E+00   0.788E-11 0.510E-11 -.773E-11   -.123E-10 0.345E-11 0.657E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72494      5.04232      5.28732         1.014268     -0.156006     -1.059317
      5.27506      4.95768      4.71268        -1.014268      0.156006      1.059317
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353922 eV

  energy  without entropy=       -6.73353922  energy(sigma->0) =       -6.73353922
 d Force = 0.8415297E-06[-0.779E-03, 0.781E-03]  d Energy = 0.1255202E-05-0.414E-06
 d Force =-0.5984684E-06[ 0.119E-01,-0.119E-01]  d Ewald  =-0.5978770E-06-0.591E-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  =        -6.733539  see above
  kinetic energy EKIN   =         0.080257
  kin. lattice  EKIN_LAT=         0.000000  (temperature  931.34 K)
  nose potential ES     =        -0.106269
  nose kinetic   EPS    =         0.027611
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731940 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.747 BETA=-0.778
    WAVPRE:  cpu time      0.0828: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1248: real time      1.1265


--------------------------------------- Ionic step      149  -------------------------------------------




--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1028: real time      0.1028
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3443

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1718108E-05  (-0.3946833E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.46416E-04    rms(broyden)= 0.44762E-04
  rms(prec ) = 0.57647E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769145
  -Hartree energ DENC   =       -26.55762105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629495
  PAW double counting   =        20.27783942      -20.32282376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14860786
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354043 eV

  energy without entropy =       -6.73354043  energy(sigma->0) =       -6.73354043


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6321052E-06  (-0.3738649E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769145
  -Hartree energ DENC   =       -26.55768821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630472
  PAW double counting   =        20.27797007      -20.32295497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855054
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354106 eV

  energy without entropy =       -6.73354106  energy(sigma->0) =       -6.73354106


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3964     alpha+bet : -0.0552

 val. band max:      -10.0742752700   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1755581976   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8987170725
 Fermi energy:        -9.9977067235

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1756      0.00000
      3       0.2110      0.00000
      4       0.9270      0.00000
      5       0.9312      0.00000
      6       1.3390      0.00000
      7       1.3640      0.00000
      8       1.3817      0.00000
      9       1.8649      0.00000
     10       2.2355      0.00000
     11       2.2579      0.00000
     12       2.6941      0.00000
     13       2.7088      0.00000
     14       2.7204      0.00000
     15       2.8249      0.00000
     16       2.8669      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.005  -0.005
 -4.033  -6.864   0.002   0.011  -0.010
  0.001   0.002  -0.341   0.001  -0.001
  0.005   0.011   0.001  -0.332  -0.008
 -0.005  -0.010  -0.001  -0.008  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.033  -0.239   0.214
 -0.406   0.059   0.005   0.035  -0.031
 -0.033   0.005   0.000   0.003  -0.003
 -0.239   0.035   0.003   0.020  -0.018
  0.214  -0.031  -0.003  -0.018   0.016


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1342: real time      0.1343
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0958: real time      0.0958
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.21714    -2.54515     7.17570    -1.21671     1.35832    -8.82352
  Hartree     9.10968     8.07841     9.36985    -0.15858     0.17703    -1.14995
  E(xc)      -5.74776    -5.84454    -5.72338    -0.01526     0.01703    -0.11065
  Local     -20.99731   -15.06394   -22.49434     0.92434    -1.03191     6.70313
  n-local    -5.42660    -5.08383    -5.51308     0.05404    -0.06033     0.39190
  augment     0.23661     0.25877     0.23103     0.00350    -0.00389     0.02536
  Kinetic    17.05140    20.15240    16.26911     0.48889    -0.54578     3.54547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.54710    -0.03813    -0.67535     0.08023    -0.08954     0.58174
  in kB      -0.87655    -0.06110    -1.08204     0.12855    -0.14346     0.93205
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -0.60 kB
  Total+kin.    -0.755      -0.058      -0.973       0.110      -0.161       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
 -----------------------------------------------------------------------------------------------
   0.129E+02 -.199E+01 -.145E+02   -.149E+02 0.229E+01 0.166E+02   0.294E+01 -.452E+00 -.328E+01   -.259E-04 0.472E-05 0.405E-04
   -.129E+02 0.199E+01 0.145E+02   0.149E+02 -.229E+01 -.166E+02   -.294E+01 0.452E+00 0.328E+01   0.259E-04 -.472E-05 -.405E-04
 -----------------------------------------------------------------------------------------------
   0.143E-10 -.481E-11 -.877E-11   0.000E+00 0.000E+00 0.000E+00   0.531E-12 0.127E-11 -.773E-11   -.110E-10 0.414E-11 0.633E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73451      5.04087      5.29639         0.979035     -0.150710     -1.092768
      5.26549      4.95913      4.70361        -0.979035      0.150710      1.092768
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354106 eV

  energy  without entropy=       -6.73354106  energy(sigma->0) =       -6.73354106
 d Force = 0.3487988E-05[-0.645E-03, 0.652E-03]  d Energy = 0.1840099E-05 0.165E-05
 d Force =-0.2608241E-05[ 0.987E-02,-0.988E-02]  d Ewald  =-0.2608927E-05 0.686E-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  =        -6.733541  see above
  kinetic energy EKIN   =         0.065591
  kin. lattice  EKIN_LAT=         0.000000  (temperature  761.15 K)
  nose potential ES     =        -0.101036
  nose kinetic   EPS    =         0.037141
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731844 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.707 BETA=-0.738
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1238: real time      1.1254


--------------------------------------- Ionic step      150  -------------------------------------------




--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0673
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0305: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1016: real time      0.1016
    MIXING:  cpu time      0.0954: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3424: real time      0.3426

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3053029E-05  (-0.2903100E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.25891E-04    rms(broyden)= 0.24494E-04
  rms(prec ) = 0.32826E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769544
  -Hartree energ DENC   =       -26.55818111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18637860
  PAW double counting   =        20.27732055      -20.32230853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14813485
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354348 eV

  energy without entropy =       -6.73354348  energy(sigma->0) =       -6.73354348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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      0.1235: real time      0.1236

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3084313E-06  (-0.1817043E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769544
  -Hartree energ DENC   =       -26.55809009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636464
  PAW double counting   =        20.27714757      -20.32213480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14821298
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354379 eV

  energy without entropy =       -6.73354379  energy(sigma->0) =       -6.73354379


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3936     alpha+bet : -0.0552

 val. band max:      -10.0741064880   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1737935132   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9003129748
 Fermi energy:        -9.9975598659

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1738      0.00000
      3       0.2074      0.00000
      4       0.9310      0.00000
      5       0.9360      0.00000
      6       1.3425      0.00000
      7       1.3663      0.00000
      8       1.3863      0.00000
      9       1.8612      0.00000
     10       2.2438      0.00000
     11       2.2677      0.00000
     12       2.6906      0.00000
     13       2.7019      0.00000
     14       2.7317      0.00000
     15       2.8307      0.00000
     16       2.8634      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.005
 -4.033  -6.864   0.001   0.011  -0.010
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.011   0.001  -0.332  -0.008
 -0.005  -0.010  -0.001  -0.008  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.032  -0.245   0.207
 -0.406   0.059   0.005   0.036  -0.030
 -0.032   0.005   0.000   0.003  -0.002
 -0.245   0.036   0.003   0.022  -0.018
  0.207  -0.030  -0.002  -0.018   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1338: real time      0.1338
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: real time      0.0842
    FORHAR:  cpu time      0.0116: real time      0.0116
    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       4.69695    -2.55728     7.70802    -1.13775     1.34870    -8.75610
  Hartree     9.04050     8.07677     9.44055    -0.14829     0.17578    -1.14118
  E(xc)      -5.75433    -5.84476    -5.71679    -0.01427     0.01691    -0.10980
  Local     -20.59960   -15.05464   -22.90121     0.86435    -1.02460     6.65190
  n-local    -5.40360    -5.08327    -5.53656     0.05054    -0.05991     0.38891
  augment     0.23811     0.25879     0.22953     0.00327    -0.00388     0.02516
  Kinetic    17.25920    20.15711    16.05626     0.45715    -0.54192     3.51842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.51304    -0.03753    -0.71045     0.07500    -0.08892     0.57730
  in kB      -0.82198    -0.06013    -1.13826     0.12016    -0.14246     0.92493
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -0.61 kB
  Total+kin.    -0.718      -0.058      -1.056       0.104      -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
 -----------------------------------------------------------------------------------------------
   0.125E+02 -.193E+01 -.148E+02   -.144E+02 0.222E+01 0.171E+02   0.284E+01 -.437E+00 -.336E+01   0.378E-04 -.534E-05 -.402E-04
   -.125E+02 0.193E+01 0.148E+02   0.144E+02 -.222E+01 -.171E+02   -.284E+01 0.437E+00 0.336E+01   -.378E-04 0.534E-05 0.402E-04
 -----------------------------------------------------------------------------------------------
   -.231E-10 0.541E-11 0.190E-10   0.000E+00 0.000E+00 0.000E+00   -.565E-11 0.417E-11 -.187E-11   0.200E-10 -.496E-11 -.996E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74334      5.03953      5.30425         0.946313     -0.145797     -1.121775
      5.25666      4.96047      4.69575        -0.946313      0.145797      1.121775
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354379 eV

  energy  without entropy=       -6.73354379  energy(sigma->0) =       -6.73354379
 d Force = 0.1905814E-05[-0.522E-03, 0.525E-03]  d Energy = 0.2729355E-05-0.824E-06
 d Force =-0.3982978E-05[ 0.794E-02,-0.795E-02]  d Ewald  =-0.3984172E-05 0.119E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733544  see above
  kinetic energy EKIN   =         0.052246
  kin. lattice  EKIN_LAT=         0.000000  (temperature  606.29 K)
  nose potential ES     =        -0.095145
  nose kinetic   EPS    =         0.044619
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731824 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.679 BETA=-0.710
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1215: real time      1.1231


--------------------------------------- Ionic step      151  -------------------------------------------




--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    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      0.1027: real time      0.1027
    MIXING:  cpu time      0.0959: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3451

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6450528E-06  (-0.2127126E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394124 magnetization 

 Broyden mixing:
  rms(total) = 0.39114E-04    rms(broyden)= 0.38711E-04
  rms(prec ) = 0.49439E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770023
  -Hartree energ DENC   =       -26.55763929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629683
  PAW double counting   =        20.27471957      -20.31970326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14860334
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354283 eV

  energy without entropy =       -6.73354283  energy(sigma->0) =       -6.73354283


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: 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      0.1280

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3084197E-06  (-0.1718431E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394124 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770023
  -Hartree energ DENC   =       -26.55784332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632690
  PAW double counting   =        20.27510012      -20.32008531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842820
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354314 eV

  energy without entropy =       -6.73354314  energy(sigma->0) =       -6.73354314


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3883     alpha+bet : -0.0552

 val. band max:      -10.0742141002   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691736559   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9050404443
 Fermi energy:        -9.9976312846

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1692      0.00000
      3       0.2036      0.00000
      4       0.9327      0.00000
      5       0.9541      0.00000
      6       1.3469      0.00000
      7       1.3724      0.00000
      8       1.3930      0.00000
      9       1.8353      0.00000
     10       2.2721      0.00000
     11       2.2752      0.00000
     12       2.6741      0.00000
     13       2.7023      0.00000
     14       2.7627      0.00000
     15       2.8357      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
 -2.341  -4.033   0.001   0.006  -0.005
 -4.033  -6.864   0.001   0.012  -0.009
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.012   0.001  -0.331  -0.008
 -0.005  -0.009  -0.001  -0.008  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.031  -0.251   0.200
 -0.406   0.059   0.004   0.036  -0.029
 -0.031   0.004   0.000   0.003  -0.002
 -0.251   0.036   0.003   0.023  -0.018
  0.200  -0.029  -0.002  -0.018   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1341: real time      0.1342
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.23933    -2.56795     8.17633    -1.06825     1.33619    -8.67031
  Hartree     8.97975     8.07538     9.50280    -0.13923     0.17415    -1.13000
  E(xc)      -5.75998    -5.84485    -5.71092    -0.01340     0.01675    -0.10872
  Local     -20.24986   -15.04649   -23.25922     0.81156    -1.01511     6.58676
  n-local    -5.38342    -5.08282    -5.55726     0.04745    -0.05935     0.38510
  augment     0.23943     0.25882     0.22819     0.00307    -0.00384     0.02492
  Kinetic    17.44209    20.16150    15.86929     0.42922    -0.53690     3.48398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.48293    -0.03667    -0.74104     0.07042    -0.08810     0.57172
  in kB      -0.77374    -0.05875    -1.18728     0.11283    -0.14116     0.91599
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -0.62 kB
  Total+kin.    -0.688      -0.057      -1.127       0.100      -0.152       0.988

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.121E+02 -.187E+01 -.152E+02   -.140E+02 0.215E+01 0.175E+02   0.275E+01 -.424E+00 -.344E+01   -.152E-04 0.234E-05 0.214E-04
   -.121E+02 0.187E+01 0.152E+02   0.140E+02 -.215E+01 -.175E+02   -.275E+01 0.424E+00 0.344E+01   0.152E-04 -.234E-05 -.214E-04
 -----------------------------------------------------------------------------------------------
   0.316E-10 -.497E-11 -.271E-10   0.000E+00 0.000E+00 0.000E+00   0.273E-11 0.462E-11 -.728E-12   -.283E-10 0.397E-11 0.195E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75137      5.03832      5.31099         0.916728     -0.141328     -1.146755
      5.24863      4.96168      4.68901        -0.916728      0.141328      1.146755
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354314 eV

  energy  without entropy=       -6.73354314  energy(sigma->0) =       -6.73354314
 d Force =-0.3047960E-06[-0.412E-03, 0.411E-03]  d Energy =-0.6450644E-06 0.340E-06
 d Force =-0.4796389E-05[ 0.625E-02,-0.626E-02]  d Ewald  =-0.4797685E-05 0.130E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1387: real time      0.1389


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733543  see above
  kinetic energy EKIN   =         0.040907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  474.70 K)
  nose potential ES     =        -0.088818
  nose kinetic   EPS    =         0.049603
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731851 eV

  maximum distance moved by ions :      0.93E-03

      MLFF:  cpu time      0.0005: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.661 BETA=-0.692
    WAVPRE:  cpu time      0.0860: real time      0.0860
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0108: real time      0.0108
     LOOP+:  cpu time      1.1396: real time      1.1413


--------------------------------------- Ionic step      152  -------------------------------------------




--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3490: real time      0.3491

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2125252E-05  (-0.1653005E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.30181E-04    rms(broyden)= 0.29860E-04
  rms(prec ) = 0.38252E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770541
  -Hartree energ DENC   =       -26.55799855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634989
  PAW double counting   =        20.27383822      -20.31882491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14829719
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354071 eV

  energy without entropy =       -6.73354071  energy(sigma->0) =       -6.73354071


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    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      0.1250: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4284006E-06  (-0.1490933E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770541
  -Hartree energ DENC   =       -26.55786342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632972
  PAW double counting   =        20.27361764      -20.31860359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841333
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354114 eV

  energy without entropy =       -6.73354114  energy(sigma->0) =       -6.73354114


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3924     alpha+bet : -0.0552

 val. band max:      -10.0742066644   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1724391454   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9017675191
 Fermi energy:        -9.9976206507

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1724      0.00000
      3       0.2032      0.00000
      4       0.9315      0.00000
      5       0.9538      0.00000
      6       1.3330      0.00000
      7       1.3771      0.00000
      8       1.3887      0.00000
      9       1.8267      0.00000
     10       2.2668      0.00000
     11       2.2715      0.00000
     12       2.6700      0.00000
     13       2.7002      0.00000
     14       2.7630      0.00000
     15       2.8219      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
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.012  -0.009
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.012   0.001  -0.331  -0.008
 -0.004  -0.009  -0.001  -0.008  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.030  -0.255   0.194
 -0.406   0.059   0.004   0.037  -0.028
 -0.030   0.004   0.000   0.003  -0.002
 -0.255   0.037   0.003   0.023  -0.018
  0.194  -0.028  -0.002  -0.018   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1335: real time      0.1335
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: 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      0.0982: real time      0.0982
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.84003    -2.57728     8.58495    -1.00758     1.32210    -8.57461
  Hartree     8.92669     8.07413     9.55707    -0.13132     0.17231    -1.11753
  E(xc)      -5.76497    -5.84497    -5.70583    -0.01264     0.01658    -0.10753
  Local     -19.94465   -15.03936   -23.57153     0.76546    -1.00440     6.51404
  n-local    -5.36579    -5.08240    -5.57530     0.04475    -0.05873     0.38085
  augment     0.24057     0.25885     0.22701     0.00290    -0.00380     0.02464
  Kinetic    17.60154    20.16517    15.70604     0.40485    -0.53124     3.44550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.45683    -0.03612    -0.76784     0.06643    -0.08717     0.56538
  in kB      -0.73192    -0.05787    -1.23022     0.10642    -0.13966     0.90584
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.63 kB
  Total+kin.    -0.663      -0.056      -1.186       0.096      -0.148       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
 -----------------------------------------------------------------------------------------------
   0.118E+02 -.182E+01 -.154E+02   -.135E+02 0.209E+01 0.178E+02   0.267E+01 -.412E+00 -.350E+01   -.493E-05 0.498E-06 0.823E-05
   -.118E+02 0.182E+01 0.154E+02   0.135E+02 -.209E+01 -.178E+02   -.267E+01 0.412E+00 0.350E+01   0.493E-05 -.498E-06 -.823E-05
 -----------------------------------------------------------------------------------------------
   -.103E-11 0.648E-12 0.762E-11   0.000E+00 0.000E+00 0.000E+00   -.729E-12 0.351E-11 0.369E-11   0.486E-12 -.649E-12 -.548E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75860      5.03722      5.31676         0.890023     -0.137288     -1.168043
      5.24140      4.96278      4.68324        -0.890023      0.137288      1.168043
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354114 eV

  energy  without entropy=       -6.73354114  energy(sigma->0) =       -6.73354114
 d Force =-0.1257508E-05[-0.321E-03, 0.319E-03]  d Energy =-0.2005271E-05 0.748E-06
 d Force =-0.5173355E-05[ 0.486E-02,-0.487E-02]  d Ewald  =-0.5174503E-05 0.115E-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  =        -6.733541  see above
  kinetic energy EKIN   =         0.031711
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.99 K)
  nose potential ES     =        -0.082240
  nose kinetic   EPS    =         0.052168
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731901 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.652 BETA=-0.682
    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      1.1368: real time      1.1385


--------------------------------------- Ionic step      153  -------------------------------------------




--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3438: real time      0.3439

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1879120E-05  (-0.1116343E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.12699E-04    rms(broyden)= 0.12354E-04
  rms(prec ) = 0.20577E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771065
  -Hartree energ DENC   =       -26.55783030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632480
  PAW double counting   =        20.27235039      -20.31733655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844425
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353883 eV

  energy without entropy =       -6.73353883  energy(sigma->0) =       -6.73353883


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1296: real time      0.1297

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2541201E-06  (-0.5573249E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771065
  -Hartree energ DENC   =       -26.55782948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632473
  PAW double counting   =        20.27236127      -20.31734725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844543
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353908 eV

  energy without entropy =       -6.73353908  energy(sigma->0) =       -6.73353908


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3922     alpha+bet : -0.0552

 val. band max:      -10.0742227167   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722162029   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9020065139
 Fermi energy:        -9.9976444745

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1722      0.00000
      3       0.2050      0.00000
      4       0.9315      0.00000
      5       0.9484      0.00000
      6       1.3344      0.00000
      7       1.3775      0.00000
      8       1.3871      0.00000
      9       1.8319      0.00000
     10       2.2670      0.00000
     11       2.2704      0.00000
     12       2.6767      0.00000
     13       2.6994      0.00000
     14       2.7558      0.00000
     15       2.8245      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
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.012  -0.009
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.012   0.001  -0.331  -0.008
 -0.004  -0.009  -0.001  -0.008  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.029  -0.259   0.189
 -0.406   0.059   0.004   0.038  -0.028
 -0.029   0.004   0.000   0.003  -0.002
 -0.259   0.038   0.003   0.024  -0.018
  0.189  -0.028  -0.002  -0.018   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1356: real time      0.1356
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0851: real time      0.0851
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.49308    -2.58539     8.94002    -0.95483     1.30736    -8.47514
  Hartree     8.88060     8.07305     9.60424    -0.12445     0.17039    -1.10456
  E(xc)      -5.76929    -5.84506    -5.70139    -0.01197     0.01639    -0.10628
  Local     -19.67945   -15.03316   -23.84294     0.72540    -0.99320     6.43848
  n-local    -5.35047    -5.08204    -5.59098     0.04241    -0.05807     0.37644
  augment     0.24154     0.25887     0.22599     0.00274    -0.00376     0.02436
  Kinetic    17.74014    20.16843    15.56421     0.38366    -0.52531     3.40553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.43411    -0.03556    -0.79111     0.06294    -0.08620     0.55882
  in kB      -0.69552    -0.05697    -1.26750     0.10085    -0.13810     0.89533
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.640      -0.056      -1.235       0.092      -0.145       0.938

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.157E+02   -.132E+02 0.203E+01 0.181E+02   0.260E+01 -.401E+00 -.356E+01   -.796E-05 0.789E-06 0.956E-05
   -.115E+02 0.177E+01 0.157E+02   0.132E+02 -.203E+01 -.181E+02   -.260E+01 0.401E+00 0.356E+01   0.796E-05 -.789E-06 -.956E-05
 -----------------------------------------------------------------------------------------------
   -.801E-11 0.467E-12 0.772E-11   0.000E+00 0.000E+00 0.000E+00   -.146E-11 0.220E-11 -.110E-11   0.611E-11 -.121E-11 -.572E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76505      5.03624      5.32169         0.866178     -0.133671     -1.186300
      5.23495      4.96376      4.67831        -0.866178      0.133671      1.186300
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353908 eV

  energy  without entropy=       -6.73353908  energy(sigma->0) =       -6.73353908
 d Force =-0.2234894E-05[-0.250E-03, 0.245E-03]  d Energy =-0.2053401E-05-0.181E-06
 d Force =-0.5243320E-05[ 0.375E-02,-0.376E-02]  d Ewald  =-0.5244246E-05 0.926E-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  =        -6.733539  see above
  kinetic energy EKIN   =         0.024484
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.12 K)
  nose potential ES     =        -0.075563
  nose kinetic   EPS    =         0.052661
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731958 eV

  maximum distance moved by ions :      0.72E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.650 BETA=-0.678
    WAVPRE:  cpu time      0.0836: real time      0.0837
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1384: real time      1.1400


--------------------------------------- Ionic step      154  -------------------------------------------




--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0690
    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      0.1031: real time      0.1031
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3429: real time      0.3430

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2738248E-05  (-0.8329080E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.91784E-05    rms(broyden)= 0.89795E-05
  rms(prec ) = 0.18042E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771577
  -Hartree energ DENC   =       -26.55786739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633077
  PAW double counting   =        20.27146316      -20.31644919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841564
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353609 eV

  energy without entropy =       -6.73353609  energy(sigma->0) =       -6.73353609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1289: real time      0.1290

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1545810E-06  (-0.2364722E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771577
  -Hartree energ DENC   =       -26.55786533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633023
  PAW double counting   =        20.27143644      -20.31642242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841736
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353625 eV

  energy without entropy =       -6.73353625  energy(sigma->0) =       -6.73353625


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3878     alpha+bet : -0.0552

 val. band max:      -10.0742086787   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1682116789   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9059969998
 Fermi energy:        -9.9976045875

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1682      0.00000
      3       0.2100      0.00000
      4       0.9326      0.00000
      5       0.9350      0.00000
      6       1.3520      0.00000
      7       1.3724      0.00000
      8       1.3889      0.00000
      9       1.8629      0.00000
     10       2.2594      0.00000
     11       2.2707      0.00000
     12       2.6963      0.00000
     13       2.7064      0.00000
     14       2.7320      0.00000
     15       2.8436      0.00000
     16       2.8730      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.012  -0.009
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.012   0.001  -0.330  -0.007
 -0.004  -0.009  -0.001  -0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.029  -0.263   0.185
 -0.406   0.059   0.004   0.038  -0.027
 -0.029   0.004   0.000   0.003  -0.002
 -0.263   0.038   0.003   0.025  -0.017
  0.185  -0.027  -0.002  -0.017   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1354: real time      0.1354
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0974: 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       3.19188    -2.59244     9.24827    -0.90903     1.29261    -8.37606
  Hartree     8.84058     8.07211     9.64519    -0.11848     0.16847    -1.09164
  E(xc)      -5.77306    -5.84516    -5.69755    -0.01140     0.01621    -0.10504
  Local     -19.44921   -15.02777   -24.07856     0.69060    -0.98199     6.36320
  n-local    -5.33717    -5.08172    -5.60459     0.04037    -0.05742     0.37204
  augment     0.24237     0.25888     0.22508     0.00261    -0.00372     0.02408
  Kinetic    17.86046    20.17123    15.44106     0.36525    -0.51938     3.36569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.41441    -0.03512    -0.81135     0.05992    -0.08522     0.55227
  in kB      -0.66395    -0.05626    -1.29993     0.09601    -0.13654     0.88483
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.620      -0.055      -1.276       0.089      -0.141       0.917

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.112E+02 -.172E+01 -.159E+02   -.129E+02 0.199E+01 0.183E+02   0.253E+01 -.391E+00 -.360E+01   -.221E-05 0.776E-07 -.371E-05
   -.112E+02 0.172E+01 0.159E+02   0.129E+02 -.199E+01 -.183E+02   -.253E+01 0.391E+00 0.360E+01   0.221E-05 -.776E-07 0.371E-05
 -----------------------------------------------------------------------------------------------
   0.447E-11 -.110E-11 -.119E-10   0.000E+00 0.000E+00 0.000E+00   -.233E-11 -.426E-11 0.587E-11   -.711E-11 0.235E-11 0.983E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77081      5.03537      5.32591         0.844941     -0.130447     -1.201921
      5.22919      4.96463      4.67409        -0.844941      0.130447      1.201921
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353625 eV

  energy  without entropy=       -6.73353625  energy(sigma->0) =       -6.73353625
 d Force =-0.2916067E-05[-0.194E-03, 0.188E-03]  d Energy =-0.2837787E-05-0.783E-07
 d Force =-0.5115843E-05[ 0.289E-02,-0.290E-02]  d Ewald  =-0.5116554E-05 0.711E-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  =        -6.733536  see above
  kinetic energy EKIN   =         0.018915
  kin. lattice  EKIN_LAT=         0.000000  (temperature  219.50 K)
  nose potential ES     =        -0.068907
  nose kinetic   EPS    =         0.051519
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732009 eV

  maximum distance moved by ions :      0.63E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.652 BETA=-0.679
    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      1.1341: real time      1.1357


--------------------------------------- Ionic step      155  -------------------------------------------




--------------------------------------- Iteration    155(   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      0.1024: real time      0.1024
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3426: real time      0.3427

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3097861E-05  (-0.7315109E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.70872E-05    rms(broyden)= 0.69740E-05
  rms(prec ) = 0.13020E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772064
  -Hartree energ DENC   =       -26.55789234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633369
  PAW double counting   =        20.27062517      -20.31561102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839555
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353299 eV

  energy without entropy =       -6.73353299  energy(sigma->0) =       -6.73353299


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1286: real time      0.1288

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2749285E-06  (-0.6978240E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772064
  -Hartree energ DENC   =       -26.55788580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633258
  PAW double counting   =        20.27061691      -20.31560280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840123
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353327 eV

  energy without entropy =       -6.73353327  energy(sigma->0) =       -6.73353327


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3909     alpha+bet : -0.0552

 val. band max:      -10.0742006139   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1707746693   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9034259446
 Fermi energy:        -9.9976308278

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1708      0.00000
      3       0.2105      0.00000
      4       0.9281      0.00000
      5       0.9333      0.00000
      6       1.3498      0.00000
      7       1.3701      0.00000
      8       1.3850      0.00000
      9       1.8735      0.00000
     10       2.2385      0.00000
     11       2.2677      0.00000
     12       2.6946      0.00000
     13       2.7089      0.00000
     14       2.7240      0.00000
     15       2.8426      0.00000
     16       2.8672      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.012  -0.008
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.012   0.001  -0.330  -0.007
 -0.004  -0.008  -0.001  -0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.028  -0.265   0.180
 -0.406   0.059   0.004   0.039  -0.026
 -0.028   0.004   0.000   0.003  -0.002
 -0.265   0.039   0.003   0.025  -0.017
  0.180  -0.026  -0.002  -0.017   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1410: real time      0.1410
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0843
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0968: 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       2.93003    -2.59857     9.51626    -0.86919     1.27827    -8.27997
  Hartree     8.80579     8.07130     9.68079    -0.11329     0.16660    -1.07912
  E(xc)      -5.77632    -5.84524    -5.69421    -0.01090     0.01603    -0.10383
  Local     -19.24906   -15.02309   -24.28341     0.66033    -0.97110     6.29020
  n-local    -5.32561    -5.08145    -5.61642     0.03860    -0.05678     0.36777
  augment     0.24311     0.25890     0.22429     0.00250    -0.00368     0.02380
  Kinetic    17.96508    20.17368    15.33399     0.34924    -0.51362     3.32708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.39725    -0.03472    -0.82896     0.05730    -0.08428     0.54593
  in kB      -0.63646    -0.05563    -1.32815     0.09180    -0.13503     0.87468
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.602      -0.055      -1.311       0.087      -0.139       0.899

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.109E+02 -.169E+01 -.161E+02   -.126E+02 0.194E+01 0.185E+02   0.248E+01 -.382E+00 -.364E+01   0.398E-06 -.202E-07 -.474E-05
   -.109E+02 0.169E+01 0.161E+02   0.126E+02 -.194E+01 -.185E+02   -.248E+01 0.382E+00 0.364E+01   -.398E-06 0.202E-07 0.474E-05
 -----------------------------------------------------------------------------------------------
   -.707E-11 0.222E-11 0.114E-10   0.000E+00 0.000E+00 0.000E+00   0.621E-11 -.123E-11 0.357E-11   0.512E-11 -.426E-11 -.930E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77593      5.03459      5.32954         0.826089     -0.127583     -1.215300
      5.22407      4.96541      4.67046        -0.826089      0.127583      1.215300
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353327 eV

  energy  without entropy=       -6.73353327  energy(sigma->0) =       -6.73353327
 d Force =-0.2800801E-05[-0.150E-03, 0.144E-03]  d Energy =-0.2977513E-05 0.177E-06
 d Force =-0.4873663E-05[ 0.224E-02,-0.225E-02]  d Ewald  =-0.4874194E-05 0.531E-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  =        -6.733533  see above
  kinetic energy EKIN   =         0.014675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  170.30 K)
  nose potential ES     =        -0.062364
  nose kinetic   EPS    =         0.049170
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732052 eV

  maximum distance moved by ions :      0.56E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.659 BETA=-0.684
    WAVPRE:  cpu time      0.0845: real time      0.0845
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0099
     LOOP+:  cpu time      1.1405: real time      1.1423


--------------------------------------- Ionic step      156  -------------------------------------------




--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0676
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0352: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3507: real time      0.3508

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1500284E-05  (-0.6180802E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.87710E-05    rms(broyden)= 0.87172E-05
  rms(prec ) = 0.13883E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772522
  -Hartree energ DENC   =       -26.55787947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633124
  PAW double counting   =        20.27007024      -20.31505626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840889
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353149 eV

  energy without entropy =       -6.73353149  energy(sigma->0) =       -6.73353149


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1245: real time      0.1246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8790669E-07  (-0.7692623E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772522
  -Hartree energ DENC   =       -26.55794208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634060
  PAW double counting   =        20.27017797      -20.31516427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835545
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353158 eV

  energy without entropy =       -6.73353158  energy(sigma->0) =       -6.73353158


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3900     alpha+bet : -0.0552

 val. band max:      -10.0741777237   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1706291947   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9035485291
 Fermi energy:        -9.9976457269

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1706      0.00000
      3       0.2075      0.00000
      4       0.9324      0.00000
      5       0.9379      0.00000
      6       1.3566      0.00000
      7       1.3627      0.00000
      8       1.3874      0.00000
      9       1.8645      0.00000
     10       2.2480      0.00000
     11       2.2708      0.00000
     12       2.6931      0.00000
     13       2.7022      0.00000
     14       2.7364      0.00000
     15       2.8417      0.00000
     16       2.8608      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.012  -0.008
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.012   0.001  -0.330  -0.007
 -0.004  -0.008  -0.001  -0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.027  -0.268   0.177
 -0.406   0.059   0.004   0.039  -0.026
 -0.027   0.004   0.000   0.003  -0.002
 -0.268   0.039   0.003   0.026  -0.017
  0.177  -0.026  -0.002  -0.017   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1350: real time      0.1351
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.70163    -2.60392     9.75001    -0.83443     1.26456    -8.18832
  Hartree     8.77543     8.07058     9.71184    -0.10876     0.16481    -1.06718
  E(xc)      -5.77918    -5.84531    -5.69131    -0.01046     0.01586    -0.10268
  Local     -19.07447   -15.01899   -24.46207     0.63392    -0.96068     6.22057
  n-local    -5.31553    -5.08120    -5.62674     0.03706    -0.05617     0.36370
  augment     0.24374     0.25891     0.22361     0.00240    -0.00363     0.02353
  Kinetic    18.05631    20.17580    15.24059     0.33527    -0.50812     3.29027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.38231    -0.03439    -0.84433     0.05500    -0.08337     0.53990
  in kB      -0.61252    -0.05511    -1.35277     0.08812    -0.13358     0.86501
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.585      -0.054      -1.340       0.084      -0.136       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
 -----------------------------------------------------------------------------------------------
   0.107E+02 -.165E+01 -.162E+02   -.123E+02 0.190E+01 0.187E+02   0.243E+01 -.375E+00 -.368E+01   0.112E-04 -.153E-05 -.111E-04
   -.107E+02 0.165E+01 0.162E+02   0.123E+02 -.190E+01 -.187E+02   -.243E+01 0.375E+00 0.368E+01   -.112E-04 0.153E-05 0.111E-04
 -----------------------------------------------------------------------------------------------
   0.805E-11 -.314E-11 -.169E-10   0.000E+00 0.000E+00 0.000E+00   -.322E-11 -.510E-11 0.166E-11   -.767E-11 0.288E-11 0.112E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.78049      5.03390      5.33267         0.809290     -0.125031     -1.226824
      5.21951      4.96610      4.66733        -0.809290      0.125031      1.226824
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353158 eV

  energy  without entropy=       -6.73353158  energy(sigma->0) =       -6.73353158
 d Force =-0.2157017E-05[-0.117E-03, 0.112E-03]  d Energy =-0.1687306E-05-0.470E-06
 d Force =-0.4574611E-05[ 0.174E-02,-0.175E-02]  d Ewald  =-0.4575002E-05 0.391E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1377: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733532  see above
  kinetic energy EKIN   =         0.011466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  133.06 K)
  nose potential ES     =        -0.056004
  nose kinetic   EPS    =         0.045982
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732087 eV

  maximum distance moved by ions :      0.49E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.669 BETA=-0.691
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1378: real time      1.1393


--------------------------------------- Ionic step      157  -------------------------------------------




--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1040
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3483: real time      0.3485

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2397792E-05  (-0.4686057E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.11355E-04    rms(broyden)= 0.11338E-04
  rms(prec ) = 0.21981E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772948
  -Hartree energ DENC   =       -26.55799099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634842
  PAW double counting   =        20.26989459      -20.31488109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14831593
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352910 eV

  energy without entropy =       -6.73352910  energy(sigma->0) =       -6.73352910


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   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      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2275419E-06  (-0.1920554E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772948
  -Hartree energ DENC   =       -26.55791248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633658
  PAW double counting   =        20.26977084      -20.31475693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838323
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352932 eV

  energy without entropy =       -6.73352932  energy(sigma->0) =       -6.73352932


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3896     alpha+bet : -0.0552

 val. band max:      -10.0741916170   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1706333186   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9035582984
 Fermi energy:        -9.9976763515

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1706      0.00000
      3       0.2058      0.00000
      4       0.9320      0.00000
      5       0.9454      0.00000
      6       1.3536      0.00000
      7       1.3655      0.00000
      8       1.3886      0.00000
      9       1.8522      0.00000
     10       2.2584      0.00000
     11       2.2683      0.00000
     12       2.6854      0.00000
     13       2.7016      0.00000
     14       2.7490      0.00000
     15       2.8426      0.00000
     16       2.8580      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.013  -0.008
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.013   0.001  -0.330  -0.007
 -0.004  -0.008  -0.001  -0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.027  -0.270   0.174
 -0.406   0.059   0.004   0.039  -0.025
 -0.027   0.004   0.000   0.003  -0.002
 -0.270   0.039   0.003   0.026  -0.017
  0.174  -0.025  -0.002  -0.017   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0835: real time      0.0835
    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       2.50149    -2.60861     9.95485    -0.80396     1.25160    -8.10180
  Hartree     8.74885     8.06996     9.73906    -0.10479     0.16312    -1.05590
  E(xc)      -5.78167    -5.84537    -5.68875    -0.01008     0.01569    -0.10160
  Local     -18.92149   -15.01541   -24.61865     0.61077    -0.95083     6.15485
  n-local    -5.30669    -5.08100    -5.63579     0.03571    -0.05560     0.35986
  augment     0.24431     0.25892     0.22301     0.00231    -0.00360     0.02328
  Kinetic    18.13626    20.17768    15.15875     0.32303    -0.50291     3.25551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.36918    -0.03408    -0.85777     0.05299    -0.08252     0.53420
  in kB      -0.59150    -0.05461    -1.37430     0.08490    -0.13221     0.85589
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.569      -0.054      -1.364       0.082      -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
 -----------------------------------------------------------------------------------------------
   0.105E+02 -.162E+01 -.164E+02   -.121E+02 0.187E+01 0.188E+02   0.238E+01 -.368E+00 -.371E+01   0.775E-05 -.873E-06 -.137E-05
   -.105E+02 0.162E+01 0.164E+02   0.121E+02 -.187E+01 -.188E+02   -.238E+01 0.368E+00 0.371E+01   -.775E-05 0.873E-06 0.137E-05
 -----------------------------------------------------------------------------------------------
   -.128E-11 -.104E-11 0.222E-11   0.000E+00 0.000E+00 0.000E+00   -.339E-11 0.650E-11 0.164E-11   0.752E-12 0.279E-11 -.217E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.78457      5.03328      5.33539         0.794282     -0.122750     -1.236816
      5.21543      4.96672      4.66461        -0.794282      0.122750      1.236816
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352932 eV

  energy  without entropy=       -6.73352932  energy(sigma->0) =       -6.73352932
 d Force =-0.1500451E-05[-0.913E-04, 0.883E-04]  d Energy =-0.2258156E-05 0.758E-06
 d Force =-0.4256484E-05[ 0.137E-02,-0.137E-02]  d Ewald  =-0.4256774E-05 0.290E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1378: real time      0.1378


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733529  see above
  kinetic energy EKIN   =         0.009041
  kin. lattice  EKIN_LAT=         0.000000  (temperature  104.92 K)
  nose potential ES     =        -0.049879
  nose kinetic   EPS    =         0.042256
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732112 eV

  maximum distance moved by ions :      0.44E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.681 BETA=-0.700
    WAVPRE:  cpu time      0.0838: real time      0.0839
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1380: real time      1.1397


--------------------------------------- Ionic step      158  -------------------------------------------




--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    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      0.1027: real time      0.1027
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3438: real time      0.3439

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1044457E-05  (-0.3042242E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.62088E-05    rms(broyden)= 0.61915E-05
  rms(prec ) = 0.17605E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773342
  -Hartree energ DENC   =       -26.55780126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632027
  PAW double counting   =        20.26944639      -20.31443180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848149
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352805 eV

  energy without entropy =       -6.73352805  energy(sigma->0) =       -6.73352805


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1285: real time      0.1286

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2384963E-06  (-0.1352696E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773342
  -Hartree energ DENC   =       -26.55782721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632397
  PAW double counting   =        20.26949516      -20.31448077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845929
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352829 eV

  energy without entropy =       -6.73352829  energy(sigma->0) =       -6.73352829


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3903     alpha+bet : -0.0552

 val. band max:      -10.0742296429   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712134480   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9030161949
 Fermi energy:        -9.9977079564

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1712      0.00000
      3       0.2053      0.00000
      4       0.9314      0.00000
      5       0.9470      0.00000
      6       1.3504      0.00000
      7       1.3695      0.00000
      8       1.3869      0.00000
      9       1.8425      0.00000
     10       2.2637      0.00000
     11       2.2682      0.00000
     12       2.6802      0.00000
     13       2.7000      0.00000
     14       2.7523      0.00000
     15       2.8451      0.00000
     16       2.8590      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.013  -0.008
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.013   0.001  -0.329  -0.007
 -0.004  -0.008  -0.001  -0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.026  -0.272   0.171
 -0.406   0.059   0.004   0.040  -0.025
 -0.026   0.004   0.000   0.003  -0.002
 -0.272   0.040   0.003   0.027  -0.017
  0.171  -0.025  -0.002  -0.017   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1334: real time      0.1334
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0975: 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       2.32514    -2.61275    10.13534    -0.77710     1.23941    -8.02062
  Hartree     8.72543     8.06942     9.76305    -0.10129     0.16154    -1.04532
  E(xc)      -5.78385    -5.84540    -5.68649    -0.00974     0.01554    -0.10058
  Local     -18.78670   -15.01225   -24.75663     0.59037    -0.94158     6.09319
  n-local    -5.29891    -5.08082    -5.64377     0.03451    -0.05505     0.35626
  augment     0.24482     0.25893     0.22250     0.00223    -0.00356     0.02305
  Kinetic    18.20675    20.17937    15.08668     0.31224    -0.49801     3.22290
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.35759    -0.03376    -0.86958     0.05122    -0.08172     0.52887
  in kB      -0.57292    -0.05410    -1.39322     0.08206    -0.13093     0.84734
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.555      -0.054      -1.386       0.079      -0.133       0.859

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.103E+02 -.160E+01 -.165E+02   -.119E+02 0.184E+01 0.190E+02   0.234E+01 -.362E+00 -.373E+01   -.604E-05 0.122E-05 0.178E-04
   -.103E+02 0.160E+01 0.165E+02   0.119E+02 -.184E+01 -.190E+02   -.234E+01 0.362E+00 0.373E+01   0.604E-05 -.122E-05 -.178E-04
 -----------------------------------------------------------------------------------------------
   -.446E-11 -.234E-12 0.715E-11   0.000E+00 0.000E+00 0.000E+00   -.167E-11 0.858E-11 0.135E-11   0.351E-11 -.191E-12 -.519E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.78823      5.03272      5.33776         0.780835     -0.120706     -1.245586
      5.21177      4.96728      4.66224        -0.780835      0.120706      1.245586
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352829 eV

  energy  without entropy=       -6.73352829  energy(sigma->0) =       -6.73352829
 d Force =-0.9664324E-06[-0.722E-04, 0.702E-04]  d Energy =-0.1033502E-05 0.671E-07
 d Force =-0.3942590E-05[ 0.108E-02,-0.109E-02]  d Ewald  =-0.3942803E-05 0.213E-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  =        -6.733528  see above
  kinetic energy EKIN   =         0.007206
  kin. lattice  EKIN_LAT=         0.000000  (temperature   83.62 K)
  nose potential ES     =        -0.044031
  nose kinetic   EPS    =         0.038222
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732131 eV

  maximum distance moved by ions :      0.39E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.695 BETA=-0.712
    WAVPRE:  cpu time      0.0835: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1331: real time      1.1348


--------------------------------------- Ionic step      159  -------------------------------------------




--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0314: real time      0.0314
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1061: real time      0.1062
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3510: real time      0.3511

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3857836E-06  (-0.1404483E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.19089E-04    rms(broyden)= 0.19085E-04
  rms(prec ) = 0.27202E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773706
  -Hartree energ DENC   =       -26.55808265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636146
  PAW double counting   =        20.26981896      -20.31480659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14824234
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352767 eV

  energy without entropy =       -6.73352767  energy(sigma->0) =       -6.73352767


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0497
    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      0.1284: real time      0.1285

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2244312E-06  (-0.3699228E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773706
  -Hartree energ DENC   =       -26.55798207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634640
  PAW double counting   =        20.26962373      -20.31461052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14832892
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352789 eV

  energy without entropy =       -6.73352789  energy(sigma->0) =       -6.73352789


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3366
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3878     alpha+bet : -0.0552

 val. band max:      -10.0741644625   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1683871165   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9057773460
 Fermi energy:        -9.9975774613

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1684      0.00000
      3       0.2106      0.00000
      4       0.9306      0.00000
      5       0.9334      0.00000
      6       1.3578      0.00000
      7       1.3690      0.00000
      8       1.3883      0.00000
      9       1.8693      0.00000
     10       2.2545      0.00000
     11       2.2699      0.00000
     12       2.6964      0.00000
     13       2.7081      0.00000
     14       2.7274      0.00000
     15       2.8516      0.00000
     16       2.8701      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.013  -0.008
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.013   0.001  -0.329  -0.007
 -0.004  -0.008  -0.001  -0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.026  -0.274   0.168
 -0.406   0.059   0.004   0.040  -0.024
 -0.026   0.004   0.000   0.003  -0.002
 -0.274   0.040   0.003   0.027  -0.016
  0.168  -0.024  -0.002  -0.016   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1378: real time      0.1378
    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      0.0118: real time      0.0118
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.16877    -2.61642    10.29539    -0.75328     1.22799    -7.94462
  Hartree     8.70464     8.06891     9.78428    -0.09818     0.16005    -1.03541
  E(xc)      -5.78583    -5.84548    -5.68451    -0.00945     0.01540    -0.09963
  Local     -18.66716   -15.00943   -24.87893     0.57227    -0.93290     6.03543
  n-local    -5.29200    -5.08065    -5.65082     0.03345    -0.05455     0.35288
  augment     0.24527     0.25894     0.22204     0.00216    -0.00353     0.02283
  Kinetic    18.26914    20.18077    15.02271     0.30267    -0.49342     3.19232
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.34742    -0.03361    -0.88010     0.04965    -0.08096     0.52381
  in kB      -0.55664    -0.05385    -1.41008     0.07955    -0.12971     0.83923
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.542      -0.054      -1.404       0.077      -0.131       0.848

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.102E+02 -.157E+01 -.166E+02   -.117E+02 0.181E+01 0.191E+02   0.230E+01 -.356E+00 -.376E+01   0.167E-04 -.273E-05 -.348E-04
   -.102E+02 0.157E+01 0.166E+02   0.117E+02 -.181E+01 -.191E+02   -.230E+01 0.356E+00 0.376E+01   -.167E-04 0.273E-05 0.348E-04
 -----------------------------------------------------------------------------------------------
   0.158E-10 -.269E-12 -.246E-10   0.000E+00 0.000E+00 0.000E+00   0.357E-12 0.354E-12 -.125E-11   -.125E-10 -.401E-13 0.186E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79153      5.03222      5.33986         0.768668     -0.118857     -1.253259
      5.20847      4.96778      4.66014        -0.768668      0.118857      1.253259
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352789 eV

  energy  without entropy=       -6.73352789  energy(sigma->0) =       -6.73352789
 d Force =-0.6195794E-06[-0.577E-04, 0.565E-04]  d Energy =-0.3998487E-06-0.220E-06
 d Force =-0.3646300E-05[ 0.867E-03,-0.875E-03]  d Ewald  =-0.3646460E-05 0.160E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1383: 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  =        -6.733528  see above
  kinetic energy EKIN   =         0.005812
  kin. lattice  EKIN_LAT=         0.000000  (temperature   67.44 K)
  nose potential ES     =        -0.038489
  nose kinetic   EPS    =         0.034060
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732146 eV

  maximum distance moved by ions :      0.35E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1451: real time      1.1467


--------------------------------------- Ionic step      160  -------------------------------------------




--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0676
    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      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3449

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5257533E-05  (-0.5486956E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.80361E-03    rms(broyden)= 0.79863E-03
  rms(prec ) = 0.91528E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774044
  -Hartree energ DENC   =       -26.55787454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633216
  PAW double counting   =        20.26942684      -20.31441266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842108
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352241 eV

  energy without entropy =       -6.73352241  energy(sigma->0) =       -6.73352241


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    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) :-0.2603857E-05  (-0.1481636E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.54395E-03    rms(broyden)= 0.54338E-03
  rms(prec ) = 0.62753E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8707
  2.8707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774044
  -Hartree energ DENC   =       -26.55782607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632419
  PAW double counting   =        20.26933883      -20.31432436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846447
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352501 eV

  energy without entropy =       -6.73352501  energy(sigma->0) =       -6.73352501


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0304: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3310: real time      0.3313

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1302566E-05  (-0.1228532E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.55138E-04    rms(broyden)= 0.54737E-04
  rms(prec ) = 0.78968E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8592
  1.0226  2.6958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774044
  -Hartree energ DENC   =       -26.55790967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633574
  PAW double counting   =        20.26957210      -20.31455818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839318
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352631 eV

  energy without entropy =       -6.73352631  energy(sigma->0) =       -6.73352631


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4858375E-06  (-0.1194802E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774044
  -Hartree energ DENC   =       -26.55789573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633349
  PAW double counting   =        20.26950723      -20.31449320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840545
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352680 eV

  energy without entropy =       -6.73352680  energy(sigma->0) =       -6.73352680


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3852     alpha+bet : -0.0552

 val. band max:      -10.0742027245   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1666056582   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9075970663
 Fermi energy:        -9.9975998170

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1666      0.00000
      3       0.2103      0.00000
      4       0.9326      0.00000
      5       0.9342      0.00000
      6       1.3514      0.00000
      7       1.3820      0.00000
      8       1.3908      0.00000
      9       1.8769      0.00000
     10       2.2518      0.00000
     11       2.2723      0.00000
     12       2.7000      0.00000
     13       2.7060      0.00000
     14       2.7311      0.00000
     15       2.8519      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
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.013  -0.008
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.013   0.001  -0.329  -0.007
 -0.004  -0.008  -0.001  -0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.026  -0.275   0.165
 -0.406   0.059   0.004   0.040  -0.024
 -0.026   0.004   0.000   0.003  -0.002
 -0.275   0.040   0.003   0.027  -0.016
  0.165  -0.024  -0.002  -0.016   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0837
    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       2.02918    -2.61970    10.43826    -0.73201     1.21730    -7.87351
  Hartree     8.68607     8.06849     9.80332    -0.09540     0.15865    -1.02613
  E(xc)      -5.78755    -5.84550    -5.68273    -0.00918     0.01526    -0.09874
  Local     -18.56044   -15.00693   -24.98821     0.55611    -0.92477     5.98141
  n-local    -5.28585    -5.08051    -5.65714     0.03251    -0.05407     0.34973
  augment     0.24569     0.25895     0.22164     0.00210    -0.00350     0.02262
  Kinetic    18.32506    20.18213    14.96555     0.29410    -0.48912     3.16371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.33809    -0.03333    -0.88956     0.04823    -0.08025     0.51909
  in kB      -0.54168    -0.05340    -1.42523     0.07727    -0.12857     0.83168
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.530      -0.053      -1.421       0.075      -0.130       0.839

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+02 -.155E+01 -.167E+02   -.115E+02 0.178E+01 0.192E+02   0.227E+01 -.351E+00 -.378E+01   -.115E-04 0.195E-05 -.943E-05
   -.100E+02 0.155E+01 0.167E+02   0.115E+02 -.178E+01 -.192E+02   -.227E+01 0.351E+00 0.378E+01   0.115E-04 -.195E-05 0.943E-05
 -----------------------------------------------------------------------------------------------
   0.204E-12 0.276E-12 0.195E-12   0.000E+00 0.000E+00 0.000E+00   0.228E-11 0.565E-11 0.452E-11   -.109E-12 -.344E-12 -.703E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79452      5.03177      5.34171         0.757680     -0.117188     -1.260125
      5.20548      4.96823      4.65829        -0.757680      0.117188      1.260125
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352680 eV

  energy  without entropy=       -6.73352680  energy(sigma->0) =       -6.73352680
 d Force =-0.3923744E-06[-0.468E-04, 0.460E-04]  d Energy =-0.1089704E-05 0.697E-06
 d Force =-0.3374508E-05[ 0.704E-03,-0.710E-03]  d Ewald  =-0.3374627E-05 0.119E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1384: real time      0.1385


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733527  see above
  kinetic energy EKIN   =         0.004748
  kin. lattice  EKIN_LAT=         0.000000  (temperature   55.10 K)
  nose potential ES     =        -0.033277
  nose kinetic   EPS    =         0.029900
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732156 eV

  maximum distance moved by ions :      0.32E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7966: real time      1.7987


--------------------------------------- Ionic step      161  -------------------------------------------




--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    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      0.1043: real time      0.1043
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3491: real time      0.3492

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3997238E-05  (-0.4514759E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.72551E-03    rms(broyden)= 0.72094E-03
  rms(prec ) = 0.82838E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774357
  -Hartree energ DENC   =       -26.55788586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633353
  PAW double counting   =        20.26941739      -20.31440327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841409
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352232 eV

  energy without entropy =       -6.73352232  energy(sigma->0) =       -6.73352232


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1046
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3325: real time      0.3326

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1516409E-05  (-0.1201282E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.49073E-03    rms(broyden)= 0.49021E-03
  rms(prec ) = 0.56854E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8638
  2.8638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774357
  -Hartree energ DENC   =       -26.55786359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633016
  PAW double counting   =        20.26948239      -20.31446802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843477
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352383 eV

  energy without entropy =       -6.73352383  energy(sigma->0) =       -6.73352383


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9591673E-06  (-0.8988191E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774357
  -Hartree energ DENC   =       -26.55788187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633218
  PAW double counting   =        20.26950493      -20.31449086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841917
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352479 eV

  energy without entropy =       -6.73352479  energy(sigma->0) =       -6.73352479


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3893     alpha+bet : -0.0552

 val. band max:      -10.0742095840   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705746199   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9036349641
 Fermi energy:        -9.9976566610

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1706      0.00000
      3       0.2099      0.00000
      4       0.9313      0.00000
      5       0.9348      0.00000
      6       1.3465      0.00000
      7       1.3743      0.00000
      8       1.3883      0.00000
      9       1.8715      0.00000
     10       2.2464      0.00000
     11       2.2667      0.00000
     12       2.6996      0.00000
     13       2.7033      0.00000
     14       2.7309      0.00000
     15       2.8442      0.00000
     16       2.8643      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.013  -0.008
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.013   0.001  -0.329  -0.007
 -0.004  -0.008  -0.001  -0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.025  -0.277   0.163
 -0.406   0.059   0.004   0.040  -0.024
 -0.025   0.004   0.000   0.003  -0.001
 -0.277   0.040   0.003   0.027  -0.016
  0.163  -0.024  -0.001  -0.016   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.90367    -2.62265    10.56672    -0.71288     1.20726    -7.80687
  Hartree     8.66941     8.06810     9.82038    -0.09291     0.15734    -1.01745
  E(xc)      -5.78910    -5.84554    -5.68114    -0.00894     0.01514    -0.09791
  Local     -18.46453   -15.00468   -25.08638     0.54158    -0.91715     5.93080
  n-local    -5.28031    -5.08038    -5.66282     0.03166    -0.05363     0.34677
  augment     0.24606     0.25896     0.22127     0.00205    -0.00347     0.02243
  Kinetic    18.37518    20.18331    14.91428     0.28642    -0.48509     3.13697
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.32988    -0.03313    -0.89794     0.04697    -0.07960     0.51473
  in kB      -0.52852    -0.05308    -1.43865     0.07526    -0.12753     0.82469
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.519      -0.053      -1.435       0.074      -0.128       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
 -----------------------------------------------------------------------------------------------
   0.989E+01 -.153E+01 -.167E+02   -.114E+02 0.176E+01 0.193E+02   0.224E+01 -.347E+00 -.380E+01   -.135E-04 0.266E-05 -.130E-05
   -.989E+01 0.153E+01 0.167E+02   0.114E+02 -.176E+01 -.193E+02   -.224E+01 0.347E+00 0.380E+01   0.135E-04 -.266E-05 0.130E-05
 -----------------------------------------------------------------------------------------------
   0.355E-13 0.628E-12 -.309E-12   0.000E+00 0.000E+00 0.000E+00   0.204E-11 -.646E-11 0.768E-12   -.367E-12 -.108E-11 0.193E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79725      5.03135      5.34338         0.747609     -0.115657     -1.266259
      5.20275      4.96865      4.65662        -0.747609      0.115657      1.266259
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352479 eV

  energy  without entropy=       -6.73352479  energy(sigma->0) =       -6.73352479
 d Force =-0.3444177E-06[-0.386E-04, 0.379E-04]  d Energy =-0.2007500E-05 0.166E-05
 d Force =-0.3130116E-05[ 0.578E-03,-0.585E-03]  d Ewald  =-0.3130208E-05 0.922E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1392: real time      0.1393


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733525  see above
  kinetic energy EKIN   =         0.003931
  kin. lattice  EKIN_LAT=         0.000000  (temperature   45.62 K)
  nose potential ES     =        -0.028411
  nose kinetic   EPS    =         0.025843
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732162 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      0.0846: real time      0.0846
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.4784: real time      1.4800


--------------------------------------- Ionic step      162  -------------------------------------------




--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3468: real time      0.3470

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2889194E-05  (-0.3768727E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.66439E-03    rms(broyden)= 0.66007E-03
  rms(prec ) = 0.77307E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774648
  -Hartree energ DENC   =       -26.55789066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633493
  PAW double counting   =        20.26949508      -20.31448101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841219
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352094 eV

  energy without entropy =       -6.73352094  energy(sigma->0) =       -6.73352094


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    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      0.1041: real time      0.1041
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3281: real time      0.3282

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1262920E-05  (-0.9450642E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.44713E-03    rms(broyden)= 0.44665E-03
  rms(prec ) = 0.52863E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8384
  2.8384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774648
  -Hartree energ DENC   =       -26.55779318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632020
  PAW double counting   =        20.26939343      -20.31437877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849680
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352221 eV

  energy without entropy =       -6.73352221  energy(sigma->0) =       -6.73352221


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0488: real time      0.0495
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3338: real time      0.3345

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1162381E-05  (-0.7836217E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.44826E-04    rms(broyden)= 0.44496E-04
  rms(prec ) = 0.82301E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8614
  1.0094  2.7133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774648
  -Hartree energ DENC   =       -26.55791255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633767
  PAW double counting   =        20.26968549      -20.31467157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839532
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352337 eV

  energy without entropy =       -6.73352337  energy(sigma->0) =       -6.73352337


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1256: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7093148E-06  (-0.8952306E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774648
  -Hartree energ DENC   =       -26.55790477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633617
  PAW double counting   =        20.26963400      -20.31462001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840238
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352408 eV

  energy without entropy =       -6.73352408  energy(sigma->0) =       -6.73352408


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3917     alpha+bet : -0.0552

 val. band max:      -10.0742011915   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1728566909   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9013445005
 Fermi energy:        -9.9976642162

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1729      0.00000
      3       0.2097      0.00000
      4       0.9304      0.00000
      5       0.9341      0.00000
      6       1.3432      0.00000
      7       1.3716      0.00000
      8       1.3865      0.00000
      9       1.8695      0.00000
     10       2.2425      0.00000
     11       2.2635      0.00000
     12       2.6987      0.00000
     13       2.7022      0.00000
     14       2.7296      0.00000
     15       2.8407      0.00000
     16       2.8616      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.013   0.001  -0.329  -0.007
 -0.004  -0.007  -0.001  -0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.025  -0.278   0.161
 -0.406   0.059   0.004   0.040  -0.023
 -0.025   0.004   0.000   0.002  -0.001
 -0.278   0.040   0.002   0.028  -0.016
  0.161  -0.023  -0.001  -0.016   0.009


------------------------ 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      0.0840
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0986: real time      0.0987
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.79001    -2.62532    10.68306    -0.69555     1.19782    -7.74425
  Hartree     8.65430     8.06774     9.83585    -0.09065     0.15611    -1.00928
  E(xc)      -5.79053    -5.84557    -5.67968    -0.00872     0.01502    -0.09712
  Local     -18.37763   -15.00264   -25.17533     0.52841    -0.90998     5.88321
  n-local    -5.27529    -5.08026    -5.66796     0.03089    -0.05321     0.34399
  augment     0.24639     0.25897     0.22095     0.00200    -0.00344     0.02226
  Kinetic    18.42062    20.18438    14.86776     0.27945    -0.48129     3.11177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.32239    -0.03296    -0.90561     0.04582    -0.07897     0.51058
  in kB      -0.51652    -0.05280    -1.45094     0.07341    -0.12652     0.81803
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.508      -0.053      -1.448       0.072      -0.127       0.823

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.976E+01 -.151E+01 -.168E+02   -.112E+02 0.174E+01 0.194E+02   0.221E+01 -.342E+00 -.381E+01   -.304E-05 0.108E-05 -.234E-06
   -.976E+01 0.151E+01 0.168E+02   0.112E+02 -.174E+01 -.194E+02   -.221E+01 0.342E+00 0.381E+01   0.304E-05 -.108E-05 0.234E-06
 -----------------------------------------------------------------------------------------------
   -.115E-12 -.292E-12 -.238E-12   0.000E+00 0.000E+00 0.000E+00   -.322E-11 -.455E-11 0.243E-11   -.450E-13 0.353E-12 -.186E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79975      5.03097      5.34488         0.738422     -0.114265     -1.271748
      5.20025      4.96903      4.65512        -0.738422      0.114265      1.271748
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352408 eV

  energy  without entropy=       -6.73352408  energy(sigma->0) =       -6.73352408
 d Force =-0.2312415E-06[-0.320E-04, 0.315E-04]  d Energy =-0.7137462E-06 0.483E-06
 d Force =-0.2913488E-05[ 0.482E-03,-0.488E-03]  d Ewald  =-0.2913559E-05 0.702E-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  =        -6.733524  see above
  kinetic energy EKIN   =         0.003301
  kin. lattice  EKIN_LAT=         0.000000  (temperature   38.30 K)
  nose potential ES     =        -0.023906
  nose kinetic   EPS    =         0.021962
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732167 eV

  maximum distance moved by ions :      0.27E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0830: 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      1.7972: real time      1.7999


--------------------------------------- Ionic step      163  -------------------------------------------




--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0976: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3431: real time      0.3432

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9858106E-06  (-0.3185629E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.61086E-03    rms(broyden)= 0.60703E-03
  rms(prec ) = 0.69738E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774921
  -Hartree energ DENC   =       -26.55789366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633465
  PAW double counting   =        20.26953046      -20.31451633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841313
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352238 eV

  energy without entropy =       -6.73352238  energy(sigma->0) =       -6.73352238


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1140198E-05  (-0.8334769E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.41241E-03    rms(broyden)= 0.41197E-03
  rms(prec ) = 0.47764E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8521
  2.8521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774921
  -Hartree energ DENC   =       -26.55787129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633092
  PAW double counting   =        20.26962615      -20.31461176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843317
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352352 eV

  energy without entropy =       -6.73352352  energy(sigma->0) =       -6.73352352


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1021
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3254: real time      0.3255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1105169E-05  (-0.6173925E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.41045E-04    rms(broyden)= 0.40735E-04
  rms(prec ) = 0.68700E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8572
  1.0205  2.6938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774921
  -Hartree energ DENC   =       -26.55790275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633522
  PAW double counting   =        20.26973795      -20.31472392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840675
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352463 eV

  energy without entropy =       -6.73352463  energy(sigma->0) =       -6.73352463


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0497
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1239: real time      0.1240

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5067717E-06  (-0.6294449E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774921
  -Hartree energ DENC   =       -26.55789728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633418
  PAW double counting   =        20.26970499      -20.31469092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841174
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352514 eV

  energy without entropy =       -6.73352514  energy(sigma->0) =       -6.73352514


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3914     alpha+bet : -0.0552

 val. band max:      -10.0742058687   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1725190187   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9016868500
 Fermi energy:        -9.9976700911

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1725      0.00000
      3       0.2092      0.00000
      4       0.9307      0.00000
      5       0.9349      0.00000
      6       1.3455      0.00000
      7       1.3701      0.00000
      8       1.3867      0.00000
      9       1.8677      0.00000
     10       2.2440      0.00000
     11       2.2644      0.00000
     12       2.6987      0.00000
     13       2.7010      0.00000
     14       2.7306      0.00000
     15       2.8414      0.00000
     16       2.8614      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.013   0.001  -0.329  -0.007
 -0.004  -0.007  -0.001  -0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.025  -0.279   0.159
 -0.406   0.059   0.004   0.041  -0.023
 -0.025   0.004   0.000   0.002  -0.001
 -0.279   0.041   0.002   0.028  -0.016
  0.159  -0.023  -0.001  -0.016   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0987: real time      0.0987
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.68629    -2.62776    10.78923    -0.67973     1.18891    -7.68517
  Hartree     8.64052     8.06742     9.84995    -0.08859     0.15495    -1.00159
  E(xc)      -5.79182    -5.84560    -5.67835    -0.00852     0.01491    -0.09638
  Local     -18.29835   -15.00077   -25.25648     0.51639    -0.90321     5.83833
  n-local    -5.27071    -5.08016    -5.67265     0.03019    -0.05281     0.34136
  augment     0.24670     0.25898     0.22065     0.00195    -0.00342     0.02209
  Kinetic    18.46203    20.18536    14.82537     0.27310    -0.47771     3.08805
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.31560    -0.03279    -0.91254     0.04478    -0.07838     0.50670
  in kB      -0.50565    -0.05253    -1.46204     0.07175    -0.12558     0.81182
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.499      -0.052      -1.460       0.071      -0.126       0.816

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.965E+01 -.149E+01 -.169E+02   -.111E+02 0.172E+01 0.194E+02   0.219E+01 -.339E+00 -.383E+01   -.539E-05 0.136E-05 0.249E-06
   -.965E+01 0.149E+01 0.169E+02   0.111E+02 -.172E+01 -.194E+02   -.219E+01 0.339E+00 0.383E+01   0.539E-05 -.136E-05 -.249E-06
 -----------------------------------------------------------------------------------------------
   0.231E-13 0.355E-13 -.110E-12   0.000E+00 0.000E+00 0.000E+00   -.450E-11 -.552E-11 -.604E-13   0.247E-13 -.506E-13 0.137E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.80206      5.03062      5.34624         0.729888     -0.112970     -1.276761
      5.19794      4.96938      4.65376        -0.729888      0.112970      1.276761
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352514 eV

  energy  without entropy=       -6.73352514  energy(sigma->0) =       -6.73352514
 d Force =-0.1129293E-06[-0.271E-04, 0.269E-04]  d Energy = 0.1057012E-05-0.117E-05
 d Force =-0.2723913E-05[ 0.408E-03,-0.413E-03]  d Ewald  =-0.2723969E-05 0.567E-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  =        -6.733525  see above
  kinetic energy EKIN   =         0.002812
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.63 K)
  nose potential ES     =        -0.019772
  nose kinetic   EPS    =         0.018313
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732172 eV

  maximum distance moved by ions :      0.25E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7837: real time      1.7856


--------------------------------------- Ionic step      164  -------------------------------------------




--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    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      0.1048: real time      0.1049
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3465: real time      0.3466

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1282180E-05  (-0.2734281E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.56644E-03    rms(broyden)= 0.56288E-03
  rms(prec ) = 0.64664E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775177
  -Hartree energ DENC   =       -26.55789428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633410
  PAW double counting   =        20.26965346      -20.31463936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841546
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352335 eV

  energy without entropy =       -6.73352335  energy(sigma->0) =       -6.73352335


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1256: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8981174E-06  (-0.6919415E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775177
  -Hartree energ DENC   =       -26.55786044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632866
  PAW double counting   =        20.26968475      -20.31467040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844501
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352425 eV

  energy without entropy =       -6.73352425  energy(sigma->0) =       -6.73352425


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3910     alpha+bet : -0.0552

 val. band max:      -10.0742225026   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719764664   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9022460362
 Fermi energy:        -9.9976850573

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1720      0.00000
      3       0.2090      0.00000
      4       0.9311      0.00000
      5       0.9353      0.00000
      6       1.3474      0.00000
      7       1.3689      0.00000
      8       1.3873      0.00000
      9       1.8673      0.00000
     10       2.2457      0.00000
     11       2.2657      0.00000
     12       2.6987      0.00000
     13       2.7008      0.00000
     14       2.7316      0.00000
     15       2.8413      0.00000
     16       2.8617      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.013   0.001  -0.329  -0.007
 -0.004  -0.007  -0.001  -0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.024  -0.280   0.158
 -0.406   0.059   0.004   0.041  -0.023
 -0.024   0.004   0.000   0.002  -0.001
 -0.280   0.041   0.002   0.028  -0.016
  0.158  -0.023  -0.001  -0.016   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1350: real time      0.1350
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: 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      0.0977: 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       1.59091    -2.63001    10.88685    -0.66518     1.18045    -7.62919
  Hartree     8.62773     8.06711     9.86306    -0.08668     0.15384    -0.99422
  E(xc)      -5.79324    -5.84563    -5.67689    -0.00831     0.01478    -0.09553
  Local     -18.22523   -14.99904   -25.33134     0.50530    -0.89676     5.79568
  n-local    -5.26647    -5.08006    -5.67700     0.02953    -0.05243     0.33886
  augment     0.24699     0.25899     0.22038     0.00191    -0.00339     0.02192
  Kinetic    18.50061    20.18629    14.78587     0.26718    -0.47427     3.06527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.30895    -0.03259    -0.91933     0.04377    -0.07779     0.50279
  in kB      -0.49500    -0.05222    -1.47293     0.07012    -0.12463     0.80556
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.489      -0.052      -1.471       0.069      -0.125       0.809

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+01 -.148E+01 -.169E+02   -.110E+02 0.170E+01 0.195E+02   0.216E+01 -.335E+00 -.384E+01   -.888E-04 0.138E-04 -.367E-04
   -.955E+01 0.148E+01 0.169E+02   0.110E+02 -.170E+01 -.195E+02   -.216E+01 0.335E+00 0.384E+01   0.888E-04 -.138E-04 0.367E-04
 -----------------------------------------------------------------------------------------------
   0.313E-12 0.304E-11 -.853E-12   0.000E+00 0.000E+00 0.000E+00   0.322E-11 0.285E-11 0.402E-11   -.624E-13 -.220E-11 0.818E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.80420      5.03029      5.34748         0.721267     -0.111663     -1.281737
      5.19580      4.96971      4.65252        -0.721267      0.111663      1.281737
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352425 eV

  energy  without entropy=       -6.73352425  energy(sigma->0) =       -6.73352425
 d Force =-0.2144621E-05[-0.273E-04, 0.230E-04]  d Energy =-0.8908347E-06-0.125E-05
 d Force =-0.2559677E-05[ 0.350E-03,-0.355E-03]  d Ewald  =-0.2559722E-05 0.451E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1382: real time      0.1384


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733524  see above
  kinetic energy EKIN   =         0.002429
  kin. lattice  EKIN_LAT=         0.000000  (temperature   28.19 K)
  nose potential ES     =        -0.016017
  nose kinetic   EPS    =         0.014935
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732177 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1361: real time      1.1378


--------------------------------------- Ionic step      165  -------------------------------------------




--------------------------------------- Iteration    165(   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      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3457: real time      0.3458

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1200877E-05  (-0.2394062E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.51177E-03    rms(broyden)= 0.50778E-03
  rms(prec ) = 0.59995E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775418
  -Hartree energ DENC   =       -26.55790313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633597
  PAW double counting   =        20.26986362      -20.31484959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840962
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352215 eV

  energy without entropy =       -6.73352215  energy(sigma->0) =       -6.73352215


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    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      0.1252: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9063657E-06  (-0.5815313E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775418
  -Hartree energ DENC   =       -26.55784108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632720
  PAW double counting   =        20.26982077      -20.31480639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846418
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352305 eV

  energy without entropy =       -6.73352305  energy(sigma->0) =       -6.73352305


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3908     alpha+bet : -0.0552

 val. band max:      -10.0742320880   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719667810   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9022653070
 Fermi energy:        -9.9976920638

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1720      0.00000
      3       0.2096      0.00000
      4       0.9310      0.00000
      5       0.9347      0.00000
      6       1.3454      0.00000
      7       1.3714      0.00000
      8       1.3871      0.00000
      9       1.8690      0.00000
     10       2.2448      0.00000
     11       2.2651      0.00000
     12       2.6993      0.00000
     13       2.7020      0.00000
     14       2.7308      0.00000
     15       2.8414      0.00000
     16       2.8621      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.013   0.001  -0.329  -0.007
 -0.004  -0.007  -0.001  -0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.024  -0.281   0.156
 -0.406   0.059   0.004   0.041  -0.023
 -0.024   0.004   0.000   0.002  -0.001
 -0.281   0.041   0.002   0.028  -0.016
  0.156  -0.023  -0.001  -0.016   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1356: real time      0.1356
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    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       1.50260    -2.63209    10.97725    -0.65170     1.17240    -7.57590
  Hartree     8.61599     8.06685     9.87508    -0.08492     0.15279    -0.98727
  E(xc)      -5.79431    -5.84565    -5.67578    -0.00814     0.01468    -0.09488
  Local     -18.15772   -14.99747   -25.40045     0.49506    -0.89064     5.75519
  n-local    -5.26258    -5.07997    -5.68099     0.02893    -0.05208     0.33649
  augment     0.24725     0.25900     0.22013     0.00187    -0.00337     0.02177
  Kinetic    18.53594    20.18711    14.74976     0.26176    -0.47103     3.04384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.30310    -0.03248    -0.92526     0.04287    -0.07726     0.49924
  in kB      -0.48562    -0.05203    -1.48243     0.06868    -0.12378     0.79988
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.480      -0.052      -1.481       0.068      -0.124       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
 -----------------------------------------------------------------------------------------------
   0.945E+01 -.146E+01 -.170E+02   -.109E+02 0.168E+01 0.196E+02   0.214E+01 -.332E+00 -.385E+01   -.991E-04 0.159E-04 -.315E-04
   -.945E+01 0.146E+01 0.170E+02   0.109E+02 -.168E+01 -.196E+02   -.214E+01 0.332E+00 0.385E+01   0.991E-04 -.159E-04 0.315E-04
 -----------------------------------------------------------------------------------------------
   -.211E-12 -.190E-12 0.159E-11   0.000E+00 0.000E+00 0.000E+00   -.102E-10 0.106E-11 -.546E-11   -.364E-12 0.399E-12 -.165E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.80621      5.02999      5.34864         0.713891     -0.110542     -1.285952
      5.19379      4.97001      4.65136        -0.713891      0.110542      1.285952
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352305 eV

  energy  without entropy=       -6.73352305  energy(sigma->0) =       -6.73352305
 d Force =-0.3771511E-05[-0.238E-04, 0.162E-04]  d Energy =-0.1192628E-05-0.258E-05
 d Force =-0.2417021E-05[ 0.304E-03,-0.309E-03]  d Ewald  =-0.2417059E-05 0.383E-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  =        -6.733523  see above
  kinetic energy EKIN   =         0.002128
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.69 K)
  nose potential ES     =        -0.012647
  nose kinetic   EPS    =         0.011860
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732182 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      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1331: real time      1.1347


--------------------------------------- Ionic step      166  -------------------------------------------




--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3426: real time      0.3427

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1142237E-05  (-0.2113539E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.48040E-03    rms(broyden)= 0.47666E-03
  rms(prec ) = 0.56563E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775648
  -Hartree energ DENC   =       -26.55791526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633804
  PAW double counting   =        20.27003659      -20.31502259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840070
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352100 eV

  energy without entropy =       -6.73352100  energy(sigma->0) =       -6.73352100


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9573344E-06  (-0.5348645E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775648
  -Hartree energ DENC   =       -26.55785663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632956
  PAW double counting   =        20.27002174      -20.31500739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845216
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352196 eV

  energy without entropy =       -6.73352196  energy(sigma->0) =       -6.73352196


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3918     alpha+bet : -0.0552

 val. band max:      -10.0742260796   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1729377970   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9012882826
 Fermi energy:        -9.9976904819

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1729      0.00000
      3       0.2099      0.00000
      4       0.9305      0.00000
      5       0.9339      0.00000
      6       1.3429      0.00000
      7       1.3713      0.00000
      8       1.3863      0.00000
      9       1.8696      0.00000
     10       2.2425      0.00000
     11       2.2636      0.00000
     12       2.6988      0.00000
     13       2.7024      0.00000
     14       2.7299      0.00000
     15       2.8398      0.00000
     16       2.8614      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.013   0.001  -0.329  -0.007
 -0.004  -0.007  -0.001  -0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.024  -0.282   0.154
 -0.406   0.059   0.003   0.041  -0.022
 -0.024   0.003   0.000   0.002  -0.001
 -0.282   0.041   0.002   0.028  -0.016
  0.154  -0.022  -0.001  -0.016   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1353: real time      0.1354
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0968: real time      0.0968
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.42019    -2.63403    11.06160    -0.63911     1.16468    -7.52489
  Hartree     8.60505     8.06659     9.88627    -0.08328     0.15178    -0.98062
  E(xc)      -5.79533    -5.84568    -5.67475    -0.00798     0.01459    -0.09424
  Local     -18.09475   -14.99598   -25.46491     0.48550    -0.88478     5.71644
  n-local    -5.25894    -5.07988    -5.68471     0.02838    -0.05173     0.33423
  augment     0.24749     0.25901     0.21989     0.00183    -0.00335     0.02163
  Kinetic    18.56882    20.18788    14.71610     0.25670    -0.46793     3.02334
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.29772    -0.03235    -0.93076     0.04204    -0.07675     0.49588
  in kB      -0.47700    -0.05183    -1.49125     0.06735    -0.12296     0.79449
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.472      -0.052      -1.490       0.067      -0.123       0.797

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.936E+01 -.145E+01 -.171E+02   -.108E+02 0.167E+01 0.196E+02   0.212E+01 -.328E+00 -.387E+01   -.893E-04 0.145E-04 -.298E-04
   -.936E+01 0.145E+01 0.171E+02   0.108E+02 -.167E+01 -.196E+02   -.212E+01 0.328E+00 0.387E+01   0.893E-04 -.145E-04 0.298E-04
 -----------------------------------------------------------------------------------------------
   -.908E-12 -.374E-12 0.458E-12   0.000E+00 0.000E+00 0.000E+00   -.226E-11 -.343E-11 -.444E-11   0.128E-11 0.134E-12 0.175E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.80811      5.02970      5.34971         0.706913     -0.109484     -1.289876
      5.19189      4.97030      4.65029        -0.706913      0.109484      1.289876
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352196 eV

  energy  without entropy=       -6.73352196  energy(sigma->0) =       -6.73352196
 d Force =-0.3402693E-05[-0.211E-04, 0.143E-04]  d Energy =-0.1091268E-05-0.231E-05
 d Force =-0.2296194E-05[ 0.268E-03,-0.273E-03]  d Ewald  =-0.2296224E-05 0.309E-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  =        -6.733522  see above
  kinetic energy EKIN   =         0.001892
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.96 K)
  nose potential ES     =        -0.009667
  nose kinetic   EPS    =         0.009111
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732186 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      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1297: real time      1.1312


--------------------------------------- Ionic step      167  -------------------------------------------




--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3449

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5583186E-06  (-0.1894910E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.45319E-03    rms(broyden)= 0.44962E-03
  rms(prec ) = 0.53460E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775868
  -Hartree energ DENC   =       -26.55791493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633809
  PAW double counting   =        20.27018434      -20.31517031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840274
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352045 eV

  energy without entropy =       -6.73352045  energy(sigma->0) =       -6.73352045


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9511911E-06  (-0.4720911E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775868
  -Hartree energ DENC   =       -26.55783709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632652
  PAW double counting   =        20.27014104      -20.31512655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847042
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352140 eV

  energy without entropy =       -6.73352140  energy(sigma->0) =       -6.73352140


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3926     alpha+bet : -0.0552

 val. band max:      -10.0742352101   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1737522096   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9004830005
 Fermi energy:        -9.9977044098

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1738      0.00000
      3       0.2099      0.00000
      4       0.9301      0.00000
      5       0.9334      0.00000
      6       1.3415      0.00000
      7       1.3705      0.00000
      8       1.3857      0.00000
      9       1.8695      0.00000
     10       2.2408      0.00000
     11       2.2624      0.00000
     12       2.6984      0.00000
     13       2.7021      0.00000
     14       2.7293      0.00000
     15       2.8385      0.00000
     16       2.8605      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.006  -0.004
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.001
  0.006   0.013   0.001  -0.329  -0.007
 -0.004  -0.007  -0.001  -0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.024  -0.283   0.153
 -0.406   0.059   0.003   0.041  -0.022
 -0.024   0.003   0.000   0.002  -0.001
 -0.283   0.041   0.002   0.029  -0.016
  0.153  -0.022  -0.001  -0.016   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1350: real time      0.1351
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.34269    -2.63586    11.14093    -0.62728     1.15723    -7.47576
  Hartree     8.59476     8.06635     9.89681    -0.08174     0.15081    -0.97422
  E(xc)      -5.79628    -5.84570    -5.67377    -0.00784     0.01449    -0.09363
  Local     -18.03552   -14.99459   -25.52554     0.47651    -0.87913     5.67913
  n-local    -5.25553    -5.07980    -5.68822     0.02785    -0.05140     0.33205
  augment     0.24772     0.25902     0.21967     0.00180    -0.00332     0.02148
  Kinetic    18.59976    20.18862    14.68444     0.25195    -0.46494     3.00362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.29266    -0.03222    -0.93593     0.04126    -0.07626     0.49266
  in kB      -0.46889    -0.05162    -1.49953     0.06611    -0.12218     0.78932
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.465      -0.052      -1.498       0.065      -0.123       0.792

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.927E+01 -.143E+01 -.171E+02   -.107E+02 0.165E+01 0.197E+02   0.210E+01 -.325E+00 -.388E+01   -.864E-04 0.139E-04 -.198E-04
   -.927E+01 0.143E+01 0.171E+02   0.107E+02 -.165E+01 -.197E+02   -.210E+01 0.325E+00 0.388E+01   0.864E-04 -.139E-04 0.198E-04
 -----------------------------------------------------------------------------------------------
   -.835E-12 -.637E-12 -.824E-12   0.000E+00 0.000E+00 0.000E+00   -.311E-14 0.540E-11 0.680E-11   0.177E-12 0.543E-12 0.101E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.80991      5.02943      5.35071         0.700293     -0.108479     -1.293550
      5.19009      4.97057      4.64929        -0.700293      0.108479      1.293550
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352140 eV

  energy  without entropy=       -6.73352140  energy(sigma->0) =       -6.73352140
 d Force =-0.3129410E-05[-0.190E-04, 0.127E-04]  d Energy =-0.5644618E-06-0.256E-05
 d Force =-0.2195368E-05[ 0.240E-03,-0.245E-03]  d Ewald  =-0.2195395E-05 0.267E-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  =        -6.733521  see above
  kinetic energy EKIN   =         0.001709
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.83 K)
  nose potential ES     =        -0.007081
  nose kinetic   EPS    =         0.006704
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732189 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      0.0857: 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      1.1377: real time      1.1392


--------------------------------------- Ionic step      168  -------------------------------------------




--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3450

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2812557E-06  (-0.1724364E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.43253E-03    rms(broyden)= 0.42915E-03
  rms(prec ) = 0.51005E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776079
  -Hartree energ DENC   =       -26.55792278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633926
  PAW double counting   =        20.27038171      -20.31536773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839785
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352016 eV

  energy without entropy =       -6.73352016  energy(sigma->0) =       -6.73352016


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1261: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9316508E-06  (-0.4488693E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776079
  -Hartree energ DENC   =       -26.55781214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632272
  PAW double counting   =        20.27026539      -20.31525082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849346
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352110 eV

  energy without entropy =       -6.73352110  energy(sigma->0) =       -6.73352110


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3930     alpha+bet : -0.0552

 val. band max:      -10.0742467281   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1741224864   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9001242417
 Fermi energy:        -9.9977185116

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1741      0.00000
      3       0.2098      0.00000
      4       0.9300      0.00000
      5       0.9332      0.00000
      6       1.3411      0.00000
      7       1.3699      0.00000
      8       1.3854      0.00000
      9       1.8692      0.00000
     10       2.2401      0.00000
     11       2.2620      0.00000
     12       2.6982      0.00000
     13       2.7019      0.00000
     14       2.7290      0.00000
     15       2.8380      0.00000
     16       2.8601      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007  -0.004
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.001
  0.007   0.013   0.001  -0.329  -0.007
 -0.004  -0.007  -0.001  -0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.023  -0.283   0.152
 -0.406   0.059   0.003   0.041  -0.022
 -0.023   0.003   0.000   0.002  -0.001
 -0.283   0.041   0.002   0.029  -0.015
  0.152  -0.022  -0.001  -0.015   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1369: real time      0.1369
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0116: real time      0.0116
    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       1.26922    -2.63760    11.21613    -0.61605     1.15001    -7.42814
  Hartree     8.58501     8.06612     9.90679    -0.08027     0.14987    -0.96802
  E(xc)      -5.79718    -5.84572    -5.67284    -0.00770     0.01440    -0.09304
  Local     -17.97939   -14.99326   -25.58301     0.46798    -0.87364     5.64296
  n-local    -5.25229    -5.07973    -5.69154     0.02735    -0.05108     0.32993
  augment     0.24793     0.25903     0.21946     0.00177    -0.00330     0.02134
  Kinetic    18.62908    20.18932    14.65443     0.24745    -0.46204     2.98450
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.28787    -0.03210    -0.94083     0.04052    -0.07578     0.48953
  in kB      -0.46121    -0.05142    -1.50737     0.06493    -0.12142     0.78431
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.457      -0.051      -1.506       0.064      -0.122       0.786

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.919E+01 -.142E+01 -.171E+02   -.106E+02 0.164E+01 0.197E+02   0.208E+01 -.322E+00 -.389E+01   -.856E-04 0.137E-04 -.128E-04
   -.919E+01 0.142E+01 0.171E+02   0.106E+02 -.164E+01 -.197E+02   -.208E+01 0.322E+00 0.389E+01   0.856E-04 -.137E-04 0.128E-04
 -----------------------------------------------------------------------------------------------
   -.711E-14 -.252E-11 -.803E-12   0.000E+00 0.000E+00 0.000E+00   0.353E-11 0.389E-11 0.347E-11   -.323E-12 0.161E-11 0.274E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.81163      5.02916      5.35166         0.693942     -0.107514     -1.297026
      5.18837      4.97084      4.64834        -0.693942      0.107514      1.297026
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352110 eV

  energy  without entropy=       -6.73352110  energy(sigma->0) =       -6.73352110
 d Force =-0.2923485E-05[-0.174E-04, 0.116E-04]  d Energy =-0.3007961E-06-0.262E-05
 d Force =-0.2113001E-05[ 0.218E-03,-0.223E-03]  d Ewald  =-0.2113026E-05 0.250E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1363: real time      0.1363


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733521  see above
  kinetic energy EKIN   =         0.001567
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.19 K)
  nose potential ES     =        -0.004892
  nose kinetic   EPS    =         0.004653
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732193 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      0.0835: 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      1.1330: real time      1.1344


--------------------------------------- Ionic step      169  -------------------------------------------




--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0689
    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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3441: real time      0.3441

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1585604E-06  (-0.1594037E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.41749E-03    rms(broyden)= 0.41419E-03
  rms(prec ) = 0.49238E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776284
  -Hartree energ DENC   =       -26.55792497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633955
  PAW double counting   =        20.27058694      -20.31557296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839782
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352001 eV

  energy without entropy =       -6.73352001  energy(sigma->0) =       -6.73352001


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8475443E-06  (-0.3932026E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776284
  -Hartree energ DENC   =       -26.55786295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632969
  PAW double counting   =        20.27054686      -20.31553260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845112
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352085 eV

  energy without entropy =       -6.73352085  energy(sigma->0) =       -6.73352085


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3931     alpha+bet : -0.0552

 val. band max:      -10.0742255612   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1742484244   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8999771368
 Fermi energy:        -9.9976985428

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1742      0.00000
      3       0.2098      0.00000
      4       0.9300      0.00000
      5       0.9331      0.00000
      6       1.3411      0.00000
      7       1.3696      0.00000
      8       1.3853      0.00000
      9       1.8691      0.00000
     10       2.2399      0.00000
     11       2.2619      0.00000
     12       2.6982      0.00000
     13       2.7018      0.00000
     14       2.7289      0.00000
     15       2.8378      0.00000
     16       2.8599      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007  -0.003
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.001
  0.007   0.013   0.001  -0.328  -0.007
 -0.003  -0.007  -0.001  -0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.023  -0.284   0.150
 -0.406   0.059   0.003   0.041  -0.022
 -0.023   0.003   0.000   0.002  -0.001
 -0.284   0.041   0.002   0.029  -0.015
  0.150  -0.022  -0.001  -0.015   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0117: 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       1.19905    -2.63926    11.28797    -0.60532     1.14295    -7.38167
  Hartree     8.57569     8.06589     9.91633    -0.07888     0.14895    -0.96196
  E(xc)      -5.79806    -5.84574    -5.67196    -0.00757     0.01432    -0.09246
  Local     -17.92575   -14.99199   -25.63791     0.45984    -0.86828     5.60765
  n-local    -5.24919    -5.07965    -5.69471     0.02687    -0.05077     0.32787
  augment     0.24813     0.25903     0.21926     0.00174    -0.00328     0.02121
  Kinetic    18.65708    20.18997    14.62574     0.24314    -0.45921     2.96583
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.28331    -0.03200    -0.94554     0.03983    -0.07532     0.48647
  in kB      -0.45391    -0.05127    -1.51492     0.06381    -0.12067     0.77941
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.450      -0.051      -1.514       0.063      -0.121       0.781

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.910E+01 -.141E+01 -.172E+02   -.105E+02 0.162E+01 0.198E+02   0.206E+01 -.320E+00 -.390E+01   -.751E-04 0.122E-04 -.239E-04
   -.910E+01 0.141E+01 0.172E+02   0.105E+02 -.162E+01 -.198E+02   -.206E+01 0.320E+00 0.390E+01   0.751E-04 -.122E-04 0.239E-04
 -----------------------------------------------------------------------------------------------
   0.723E-12 0.178E-11 -.159E-11   0.000E+00 0.000E+00 0.000E+00   0.453E-11 -.707E-12 -.102E-10   -.695E-12 -.154E-11 0.109E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.81328      5.02891      5.35256         0.687832     -0.106584     -1.300339
      5.18672      4.97109      4.64744        -0.687832      0.106584      1.300339
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352085 eV

  energy  without entropy=       -6.73352085  energy(sigma->0) =       -6.73352085
 d Force =-0.2769247E-05[-0.161E-04, 0.106E-04]  d Energy =-0.2426669E-06-0.253E-05
 d Force =-0.2047724E-05[ 0.202E-03,-0.206E-03]  d Ewald  =-0.2047744E-05 0.200E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1366: real time      0.1366


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733521  see above
  kinetic energy EKIN   =         0.001460
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.94 K)
  nose potential ES     =        -0.003103
  nose kinetic   EPS    =         0.002968
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732196 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      0.0832: 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      1.1303: real time      1.1319


--------------------------------------- Ionic step      170  -------------------------------------------




--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0977: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3446: real time      0.3447

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1644888E-06  (-0.1496056E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.40449E-03    rms(broyden)= 0.40128E-03
  rms(prec ) = 0.47692E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776483
  -Hartree energ DENC   =       -26.55791166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633731
  PAW double counting   =        20.27073597      -20.31572188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841085
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351984 eV

  energy without entropy =       -6.73351984  energy(sigma->0) =       -6.73351984


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7801430E-06  (-0.3558438E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776483
  -Hartree energ DENC   =       -26.55787487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633111
  PAW double counting   =        20.27075355      -20.31573927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844241
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352062 eV

  energy without entropy =       -6.73352062  energy(sigma->0) =       -6.73352062


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3931     alpha+bet : -0.0552

 val. band max:      -10.0742212039   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1741998174   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9000213865
 Fermi energy:        -9.9976942019

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1742      0.00000
      3       0.2097      0.00000
      4       0.9300      0.00000
      5       0.9331      0.00000
      6       1.3413      0.00000
      7       1.3696      0.00000
      8       1.3854      0.00000
      9       1.8690      0.00000
     10       2.2400      0.00000
     11       2.2620      0.00000
     12       2.6982      0.00000
     13       2.7017      0.00000
     14       2.7289      0.00000
     15       2.8379      0.00000
     16       2.8599      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007  -0.003
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.001
  0.007   0.013   0.001  -0.328  -0.007
 -0.003  -0.007  -0.001  -0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.023  -0.285   0.149
 -0.406   0.059   0.003   0.041  -0.022
 -0.023   0.003   0.000   0.002  -0.001
 -0.285   0.041   0.002   0.029  -0.015
  0.149  -0.022  -0.001  -0.015   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1358: real time      0.1358
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0117: 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       1.13148    -2.64086    11.35713    -0.59499     1.13601    -7.33601
  Hartree     8.56672     8.06568     9.92551    -0.07753     0.14804    -0.95602
  E(xc)      -5.79889    -5.84576    -5.67110    -0.00744     0.01423    -0.09189
  Local     -17.87412   -14.99076   -25.69077     0.45199    -0.86300     5.57297
  n-local    -5.24620    -5.07958    -5.69776     0.02642    -0.05046     0.32584
  augment     0.24832     0.25903     0.21906     0.00171    -0.00326     0.02107
  Kinetic    18.68405    20.19061    14.59812     0.23899    -0.45642     2.94749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.27890    -0.03189    -0.95006     0.03915    -0.07486     0.48346
  in kB      -0.44684    -0.05110    -1.52216     0.06272    -0.11994     0.77459
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.443      -0.051      -1.521       0.062      -0.120       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
 -----------------------------------------------------------------------------------------------
   0.903E+01 -.140E+01 -.172E+02   -.104E+02 0.161E+01 0.198E+02   0.205E+01 -.317E+00 -.391E+01   -.718E-04 0.116E-04 -.242E-04
   -.903E+01 0.140E+01 0.172E+02   0.104E+02 -.161E+01 -.198E+02   -.205E+01 0.317E+00 0.391E+01   0.718E-04 -.116E-04 0.242E-04
 -----------------------------------------------------------------------------------------------
   -.654E-12 -.726E-12 0.294E-11   0.000E+00 0.000E+00 0.000E+00   0.347E-11 -.131E-11 0.485E-12   0.765E-12 0.728E-12 -.207E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.81490      5.02866      5.35343         0.681893     -0.105679     -1.303524
      5.18510      4.97134      4.64657        -0.681893      0.105679      1.303524
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352062 eV

  energy  without entropy=       -6.73352062  energy(sigma->0) =       -6.73352062
 d Force =-0.2636080E-05[-0.152E-04, 0.992E-05]  d Energy =-0.2318902E-06-0.240E-05
 d Force =-0.1998501E-05[ 0.189E-03,-0.193E-03]  d Ewald  =-0.1998524E-05 0.224E-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  =        -6.733521  see above
  kinetic energy EKIN   =         0.001380
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.02 K)
  nose potential ES     =        -0.001715
  nose kinetic   EPS    =         0.001656
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732199 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      0.0832: 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      1.1325: real time      1.1343


--------------------------------------- Ionic step      171  -------------------------------------------




--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1022
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3418: real time      0.3419

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2377243E-06  (-0.1425925E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.39528E-03    rms(broyden)= 0.39217E-03
  rms(prec ) = 0.46605E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776680
  -Hartree energ DENC   =       -26.55790983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633671
  PAW double counting   =        20.27091404      -20.31589995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841380
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351960 eV

  energy without entropy =       -6.73351960  energy(sigma->0) =       -6.73351960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    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      0.1243: real time      0.1244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7373006E-06  (-0.3414466E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776680
  -Hartree energ DENC   =       -26.55788680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633276
  PAW double counting   =        20.27095484      -20.31594061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843376
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352034 eV

  energy without entropy =       -6.73352034  energy(sigma->0) =       -6.73352034


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3930     alpha+bet : -0.0552

 val. band max:      -10.0742168808   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1740467030   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9001701777
 Fermi energy:        -9.9976891548

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1740      0.00000
      3       0.2097      0.00000
      4       0.9301      0.00000
      5       0.9331      0.00000
      6       1.3416      0.00000
      7       1.3697      0.00000
      8       1.3854      0.00000
      9       1.8691      0.00000
     10       2.2403      0.00000
     11       2.2622      0.00000
     12       2.6983      0.00000
     13       2.7018      0.00000
     14       2.7289      0.00000
     15       2.8381      0.00000
     16       2.8600      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007  -0.003
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.001
  0.007   0.013   0.001  -0.328  -0.007
 -0.003  -0.007  -0.001  -0.007  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.023  -0.285   0.148
 -0.406   0.059   0.003   0.042  -0.022
 -0.023   0.003   0.000   0.002  -0.001
 -0.285   0.042   0.002   0.029  -0.015
  0.148  -0.022  -0.001  -0.015   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1412: real time      0.1413
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    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       1.06592    -2.64241    11.42425    -0.58496     1.12913    -7.29083
  Hartree     8.55801     8.06547     9.93442    -0.07622     0.14715    -0.95013
  E(xc)      -5.79971    -5.84579    -5.67027    -0.00731     0.01414    -0.09132
  Local     -17.82401   -14.98958   -25.74206     0.44437    -0.85777     5.53865
  n-local    -5.24331    -5.07951    -5.70072     0.02597    -0.05016     0.32384
  augment     0.24851     0.25904     0.21888     0.00168    -0.00324     0.02094
  Kinetic    18.71023    20.19123    14.57132     0.23496    -0.45365     2.92934
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.27461    -0.03180    -0.95444     0.03849    -0.07441     0.48048
  in kB      -0.43998    -0.05094    -1.52919     0.06166    -0.11921     0.76982
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.437      -0.051      -1.528       0.061      -0.119       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
 -----------------------------------------------------------------------------------------------
   0.895E+01 -.139E+01 -.173E+02   -.103E+02 0.160E+01 0.199E+02   0.203E+01 -.314E+00 -.392E+01   -.694E-04 0.112E-04 -.246E-04
   -.895E+01 0.139E+01 0.173E+02   0.103E+02 -.160E+01 -.199E+02   -.203E+01 0.314E+00 0.392E+01   0.694E-04 -.112E-04 0.246E-04
 -----------------------------------------------------------------------------------------------
   -.117E-12 -.202E-11 0.150E-11   0.000E+00 0.000E+00 0.000E+00   0.232E-11 -.817E-11 0.358E-11   0.702E-12 0.136E-11 -.866E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.81647      5.02842      5.35427         0.676073     -0.104792     -1.306613
      5.18353      4.97158      4.64573        -0.676073      0.104792      1.306613
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352034 eV

  energy  without entropy=       -6.73352034  energy(sigma->0) =       -6.73352034
 d Force =-0.2556976E-05[-0.145E-04, 0.943E-05]  d Energy =-0.2805667E-06-0.228E-05
 d Force =-0.1964526E-05[ 0.180E-03,-0.184E-03]  d Ewald  =-0.1964542E-05 0.158E-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  =        -6.733520  see above
  kinetic energy EKIN   =         0.001326
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.39 K)
  nose potential ES     =        -0.000730
  nose kinetic   EPS    =         0.000722
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732202 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      0.0846: real time      0.0846
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1364: real time      1.1379


--------------------------------------- Ionic step      172  -------------------------------------------




--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3452

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3205788E-06  (-0.1380590E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.38904E-03    rms(broyden)= 0.38600E-03
  rms(prec ) = 0.45857E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776874
  -Hartree energ DENC   =       -26.55791113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633661
  PAW double counting   =        20.27110695      -20.31609285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841404
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351928 eV

  energy without entropy =       -6.73351928  energy(sigma->0) =       -6.73351928


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       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) :-0.7023109E-06  (-0.3308108E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776874
  -Hartree energ DENC   =       -26.55789786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633430
  PAW double counting   =        20.27116473      -20.31615054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842578
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351999 eV

  energy without entropy =       -6.73351999  energy(sigma->0) =       -6.73351999


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3928     alpha+bet : -0.0552

 val. band max:      -10.0742128910   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738573611   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9003555299
 Fermi energy:        -9.9976839852

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1739      0.00000
      3       0.2097      0.00000
      4       0.9301      0.00000
      5       0.9331      0.00000
      6       1.3419      0.00000
      7       1.3699      0.00000
      8       1.3856      0.00000
      9       1.8693      0.00000
     10       2.2406      0.00000
     11       2.2625      0.00000
     12       2.6984      0.00000
     13       2.7018      0.00000
     14       2.7290      0.00000
     15       2.8384      0.00000
     16       2.8603      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007  -0.003
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.001
  0.007   0.013   0.001  -0.328  -0.006
 -0.003  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.023  -0.286   0.146
 -0.406   0.059   0.003   0.042  -0.021
 -0.023   0.003   0.000   0.002  -0.001
 -0.286   0.042   0.002   0.029  -0.015
  0.146  -0.021  -0.001  -0.015   0.008


------------------------ 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      0.0132: 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      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.00181    -2.64393    11.48989    -0.57514     1.12226    -7.24579
  Hartree     8.54950     8.06527     9.94314    -0.07495     0.14625    -0.94426
  E(xc)      -5.80050    -5.84581    -5.66946    -0.00719     0.01406    -0.09076
  Local     -17.77500   -14.98842   -25.79223     0.43691    -0.85256     5.50443
  n-local    -5.24048    -5.07945    -5.70362     0.02553    -0.04985     0.32184
  augment     0.24869     0.25904     0.21869     0.00165    -0.00322     0.02081
  Kinetic    18.73583    20.19184    14.54511     0.23102    -0.45089     2.91124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.27043    -0.03170    -0.95874     0.03784    -0.07395     0.47751
  in kB      -0.43327    -0.05079    -1.53606     0.06063    -0.11849     0.76506
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.430      -0.051      -1.535       0.060      -0.119       0.767

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.887E+01 -.137E+01 -.173E+02   -.102E+02 0.158E+01 0.199E+02   0.201E+01 -.312E+00 -.393E+01   -.675E-04 0.109E-04 -.261E-04
   -.887E+01 0.137E+01 0.173E+02   0.102E+02 -.158E+01 -.199E+02   -.201E+01 0.312E+00 0.393E+01   0.675E-04 -.109E-04 0.261E-04
 -----------------------------------------------------------------------------------------------
   0.574E-12 0.368E-11 -.126E-11   0.000E+00 0.000E+00 0.000E+00   0.667E-11 -.381E-11 0.826E-12   -.786E-12 -.309E-11 0.863E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.81803      5.02818      5.35509         0.670330     -0.103916     -1.309627
      5.18197      4.97182      4.64491        -0.670330      0.103916      1.309627
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351999 eV

  energy  without entropy=       -6.73351999  energy(sigma->0) =       -6.73351999
 d Force =-0.2522243E-05[-0.141E-04, 0.909E-05]  d Energy =-0.3555684E-06-0.217E-05
 d Force =-0.1945251E-05[ 0.175E-03,-0.179E-03]  d Ewald  =-0.1945270E-05 0.183E-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  =        -6.733520  see above
  kinetic energy EKIN   =         0.001294
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.02 K)
  nose potential ES     =        -0.000148
  nose kinetic   EPS    =         0.000170
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732204 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      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1321: real time      1.1336


--------------------------------------- Ionic step      173  -------------------------------------------




--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3456: real time      0.3457

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4093025E-06  (-0.1357696E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.38591E-03    rms(broyden)= 0.38289E-03
  rms(prec ) = 0.45464E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777069
  -Hartree energ DENC   =       -26.55790943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633612
  PAW double counting   =        20.27130628      -20.31629216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841679
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351887 eV

  energy without entropy =       -6.73351887  energy(sigma->0) =       -6.73351887


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6768102E-06  (-0.3247101E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777069
  -Hartree energ DENC   =       -26.55790362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633506
  PAW double counting   =        20.27138000      -20.31636584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842226
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351955 eV

  energy without entropy =       -6.73351955  energy(sigma->0) =       -6.73351955


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3926     alpha+bet : -0.0552

 val. band max:      -10.0742111313   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1736682215   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9005429098
 Fermi energy:        -9.9976808901

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1737      0.00000
      3       0.2098      0.00000
      4       0.9302      0.00000
      5       0.9331      0.00000
      6       1.3422      0.00000
      7       1.3701      0.00000
      8       1.3857      0.00000
      9       1.8695      0.00000
     10       2.2409      0.00000
     11       2.2628      0.00000
     12       2.6984      0.00000
     13       2.7020      0.00000
     14       2.7291      0.00000
     15       2.8387      0.00000
     16       2.8605      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007  -0.003
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.001
  0.007   0.013   0.001  -0.328  -0.006
 -0.003  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.023  -0.287   0.145
 -0.406   0.059   0.003   0.042  -0.021
 -0.023   0.003   0.000   0.002  -0.001
 -0.287   0.042   0.002   0.029  -0.015
  0.145  -0.021  -0.001  -0.015   0.008


------------------------ 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      0.0131: real time      0.0131
    STRESS:  cpu time      0.0854: real time      0.0854
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.93862    -2.64543    11.55457    -0.56546     1.11535    -7.20056
  Hartree     8.54110     8.06507     9.95173    -0.07368     0.14535    -0.93836
  E(xc)      -5.80129    -5.84583    -5.66866    -0.00707     0.01397    -0.09019
  Local     -17.72671   -14.98727   -25.84167     0.42956    -0.84731     5.47007
  n-local    -5.23769    -5.07938    -5.70648     0.02510    -0.04954     0.31983
  augment     0.24886     0.25905     0.21851     0.00163    -0.00320     0.02067
  Kinetic    18.76106    20.19243    14.51928     0.22713    -0.44812     2.89306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.26630    -0.03161    -0.96297     0.03720    -0.07350     0.47453
  in kB      -0.42665    -0.05065    -1.54284     0.05960    -0.11776     0.76027
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.423      -0.051      -1.542       0.059      -0.118       0.762

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.880E+01 -.136E+01 -.174E+02   -.101E+02 0.157E+01 0.200E+02   0.199E+01 -.309E+00 -.393E+01   -.666E-04 0.108E-04 -.269E-04
   -.880E+01 0.136E+01 0.174E+02   0.101E+02 -.157E+01 -.200E+02   -.199E+01 0.309E+00 0.393E+01   0.666E-04 -.108E-04 0.269E-04
 -----------------------------------------------------------------------------------------------
   -.290E-11 -.201E-11 0.537E-11   0.000E+00 0.000E+00 0.000E+00   -.737E-11 -.144E-11 0.172E-11   0.175E-11 0.274E-11 -.404E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.81957      5.02795      5.35590         0.664620     -0.103044     -1.312592
      5.18043      4.97205      4.64410        -0.664620      0.103044      1.312592
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351955 eV

  energy  without entropy=       -6.73351955  energy(sigma->0) =       -6.73351955
 d Force =-0.2514265E-05[-0.139E-04, 0.891E-05]  d Energy =-0.4348032E-06-0.208E-05
 d Force =-0.1940423E-05[ 0.172E-03,-0.176E-03]  d Ewald  =-0.1940441E-05 0.180E-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  =        -6.733520  see above
  kinetic energy EKIN   =         0.001283
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.89 K)
  nose potential ES     =         0.000030
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732206 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      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1360: real time      1.1376


--------------------------------------- Ionic step      174  -------------------------------------------




--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3430: real time      0.3431

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4987397E-06  (-0.1356187E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.38583E-03    rms(broyden)= 0.38281E-03
  rms(prec ) = 0.45428E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777264
  -Hartree energ DENC   =       -26.55790804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633571
  PAW double counting   =        20.27151920      -20.31650507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841924
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351837 eV

  energy without entropy =       -6.73351837  energy(sigma->0) =       -6.73351837


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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      0.1247: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6642052E-06  (-0.3231839E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777264
  -Hartree energ DENC   =       -26.55790788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633558
  PAW double counting   =        20.27160845      -20.31659430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841995
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351904 eV

  energy without entropy =       -6.73351904  energy(sigma->0) =       -6.73351904


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3924     alpha+bet : -0.0552

 val. band max:      -10.0742099775   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1735024420   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9007075355
 Fermi energy:        -9.9976784742

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1735      0.00000
      3       0.2098      0.00000
      4       0.9303      0.00000
      5       0.9330      0.00000
      6       1.3424      0.00000
      7       1.3704      0.00000
      8       1.3858      0.00000
      9       1.8697      0.00000
     10       2.2412      0.00000
     11       2.2631      0.00000
     12       2.6985      0.00000
     13       2.7021      0.00000
     14       2.7291      0.00000
     15       2.8390      0.00000
     16       2.8607      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007  -0.003
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.000
  0.007   0.013   0.001  -0.328  -0.006
 -0.003  -0.007  -0.000  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.022  -0.287   0.144
 -0.406   0.059   0.003   0.042  -0.021
 -0.022   0.003   0.000   0.002  -0.001
 -0.287   0.042   0.002   0.030  -0.015
  0.144  -0.021  -0.001  -0.015   0.007


------------------------ 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      0.0134: real time      0.0134
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0972: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.87587    -2.64692    11.61882    -0.55585     1.10835    -7.15480
  Hartree     8.53277     8.06487     9.96026    -0.07243     0.14444    -0.93240
  E(xc)      -5.80207    -5.84585    -5.66786    -0.00695     0.01388    -0.08961
  Local     -17.67874   -14.98613   -25.89077     0.42225    -0.84199     5.43530
  n-local    -5.23492    -5.07931    -5.70931     0.02468    -0.04923     0.31780
  augment     0.24904     0.25905     0.21833     0.00160    -0.00318     0.02054
  Kinetic    18.78613    20.19302    14.49361     0.22327    -0.44531     2.87467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.26219    -0.03152    -0.96717     0.03657    -0.07304     0.47150
  in kB      -0.42008    -0.05050    -1.54958     0.05859    -0.11702     0.75543
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.417      -0.050      -1.549       0.058      -0.117       0.757

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.872E+01 -.135E+01 -.174E+02   -.100E+02 0.156E+01 0.200E+02   0.198E+01 -.306E+00 -.394E+01   -.664E-04 0.107E-04 -.278E-04
   -.872E+01 0.135E+01 0.174E+02   0.100E+02 -.156E+01 -.200E+02   -.198E+01 0.306E+00 0.394E+01   0.664E-04 -.107E-04 0.278E-04
 -----------------------------------------------------------------------------------------------
   -.307E-12 -.552E-11 0.831E-12   0.000E+00 0.000E+00 0.000E+00   0.452E-11 0.126E-11 0.566E-11   0.940E-12 0.411E-11 -.384E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82112      5.02771      5.35670         0.658900     -0.102169     -1.315530
      5.17888      4.97229      4.64330        -0.658900      0.102169      1.315530
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351904 eV

  energy  without entropy=       -6.73351904  energy(sigma->0) =       -6.73351904
 d Force =-0.2531306E-05[-0.139E-04, 0.888E-05]  d Energy =-0.5113447E-06-0.202E-05
 d Force =-0.1950073E-05[ 0.172E-03,-0.176E-03]  d Ewald  =-0.1950088E-05 0.158E-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  =        -6.733519  see above
  kinetic energy EKIN   =         0.001291
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.99 K)
  nose potential ES     =        -0.000196
  nose kinetic   EPS    =         0.000216
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732208 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      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1329: real time      1.1347


--------------------------------------- Ionic step      175  -------------------------------------------




--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0684
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5863235E-06  (-0.1376006E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.38890E-03    rms(broyden)= 0.38586E-03
  rms(prec ) = 0.45762E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777461
  -Hartree energ DENC   =       -26.55790608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633528
  PAW double counting   =        20.27174415      -20.31673001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842218
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351779 eV

  energy without entropy =       -6.73351779  energy(sigma->0) =       -6.73351779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    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      0.1247: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6623508E-06  (-0.3259487E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777461
  -Hartree energ DENC   =       -26.55791121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633598
  PAW double counting   =        20.27185022      -20.31683609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841840
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351845 eV

  energy without entropy =       -6.73351845  energy(sigma->0) =       -6.73351845


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3923     alpha+bet : -0.0552

 val. band max:      -10.0742091976   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1733743740   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9008348235
 Fermi energy:        -9.9976766286

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1734      0.00000
      3       0.2098      0.00000
      4       0.9303      0.00000
      5       0.9330      0.00000
      6       1.3426      0.00000
      7       1.3706      0.00000
      8       1.3859      0.00000
      9       1.8700      0.00000
     10       2.2414      0.00000
     11       2.2632      0.00000
     12       2.6986      0.00000
     13       2.7022      0.00000
     14       2.7292      0.00000
     15       2.8391      0.00000
     16       2.8609      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007  -0.003
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.000
  0.007   0.013   0.001  -0.328  -0.006
 -0.003  -0.007  -0.000  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.022  -0.288   0.143
 -0.406   0.059   0.003   0.042  -0.021
 -0.022   0.003   0.000   0.002  -0.001
 -0.288   0.042   0.002   0.030  -0.015
  0.143  -0.021  -0.001  -0.015   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1383: real time      0.1383
    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      0.0120: 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       0.81306    -2.64841    11.68312    -0.54621     1.10121    -7.10815
  Hartree     8.52442     8.06467     9.96880    -0.07118     0.14351    -0.92632
  E(xc)      -5.80286    -5.84586    -5.66706    -0.00683     0.01379    -0.08903
  Local     -17.63073   -14.98499   -25.93992     0.41493    -0.83656     5.39986
  n-local    -5.23215    -5.07925    -5.71215     0.02425    -0.04892     0.31573
  augment     0.24922     0.25905     0.21816     0.00157    -0.00317     0.02041
  Kinetic    18.81121    20.19362    14.46792     0.21940    -0.44243     2.85592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.25808    -0.03143    -0.97138     0.03593    -0.07257     0.46842
  in kB      -0.41349    -0.05035    -1.55633     0.05757    -0.11627     0.75050
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.410      -0.050      -1.555       0.057      -0.117       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
 -----------------------------------------------------------------------------------------------
   0.865E+01 -.134E+01 -.174E+02   -.995E+01 0.154E+01 0.201E+02   0.196E+01 -.304E+00 -.395E+01   -.667E-04 0.108E-04 -.290E-04
   -.865E+01 0.134E+01 0.174E+02   0.995E+01 -.154E+01 -.201E+02   -.196E+01 0.304E+00 0.395E+01   0.667E-04 -.108E-04 0.290E-04
 -----------------------------------------------------------------------------------------------
   0.314E-11 0.745E-11 -.647E-12   0.000E+00 0.000E+00 0.000E+00   -.615E-11 -.303E-11 -.119E-10   -.168E-11 -.660E-11 0.883E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82268      5.02747      5.35750         0.653124     -0.101285     -1.318464
      5.17732      4.97253      4.64250        -0.653124      0.101285      1.318464
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351845 eV

  energy  without entropy=       -6.73351845  energy(sigma->0) =       -6.73351845
 d Force =-0.2573657E-05[-0.142E-04, 0.901E-05]  d Energy =-0.5881779E-06-0.199E-05
 d Force =-0.1974520E-05[ 0.174E-03,-0.178E-03]  d Ewald  =-0.1974539E-05 0.196E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1366: real time      0.1366


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733518  see above
  kinetic energy EKIN   =         0.001321
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.33 K)
  nose potential ES     =        -0.000826
  nose kinetic   EPS    =         0.000814
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732210 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      1.1341: real time      1.1357


--------------------------------------- Ionic step      176  -------------------------------------------




--------------------------------------- Iteration    176(   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      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3452

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6740237E-06  (-0.1418099E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.39519E-03    rms(broyden)= 0.39209E-03
  rms(prec ) = 0.46468E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777662
  -Hartree energ DENC   =       -26.55790383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633485
  PAW double counting   =        20.27198270      -20.31696854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842535
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351711 eV

  energy without entropy =       -6.73351711  energy(sigma->0) =       -6.73351711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6716533E-06  (-0.3331650E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777662
  -Hartree energ DENC   =       -26.55791157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633595
  PAW double counting   =        20.27210110      -20.31708697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841935
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351779 eV

  energy without entropy =       -6.73351779  energy(sigma->0) =       -6.73351779


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3922     alpha+bet : -0.0552

 val. band max:      -10.0742096758   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732882583   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9009214175
 Fermi energy:        -9.9976762868

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1733      0.00000
      3       0.2099      0.00000
      4       0.9303      0.00000
      5       0.9329      0.00000
      6       1.3426      0.00000
      7       1.3709      0.00000
      8       1.3860      0.00000
      9       1.8702      0.00000
     10       2.2415      0.00000
     11       2.2634      0.00000
     12       2.6986      0.00000
     13       2.7023      0.00000
     14       2.7292      0.00000
     15       2.8392      0.00000
     16       2.8610      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007  -0.003
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.000
  0.007   0.013   0.001  -0.328  -0.006
 -0.003  -0.007  -0.000  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.022  -0.289   0.141
 -0.406   0.059   0.003   0.042  -0.021
 -0.022   0.003   0.000   0.002  -0.001
 -0.289   0.042   0.002   0.030  -0.015
  0.141  -0.021  -0.001  -0.015   0.007


------------------------ 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      0.0847: real time      0.0847
    FORHAR:  cpu time      0.0118: real time      0.0119
    MIXING:  cpu time      0.0980: real time      0.0981
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.74973    -2.64992    11.74797    -0.53650     1.09386    -7.06021
  Hartree     8.51600     8.06447     9.97742    -0.06991     0.14255    -0.92007
  E(xc)      -5.80365    -5.84588    -5.66625    -0.00670     0.01370    -0.08842
  Local     -17.58232   -14.98384   -25.98949     0.40755    -0.83098     5.36344
  n-local    -5.22935    -5.07918    -5.71502     0.02382    -0.04859     0.31360
  augment     0.24939     0.25906     0.21798     0.00154    -0.00314     0.02027
  Kinetic    18.83652    20.19422    14.44201     0.21549    -0.43948     2.83665
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.25393    -0.03133    -0.97564     0.03529    -0.07208     0.46526
  in kB      -0.40684    -0.05019    -1.56314     0.05655    -0.11549     0.74542
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.403      -0.050      -1.562       0.056      -0.116       0.747

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.857E+01 -.133E+01 -.175E+02   -.986E+01 0.153E+01 0.201E+02   0.194E+01 -.301E+00 -.396E+01   -.679E-04 0.110E-04 -.297E-04
   -.857E+01 0.133E+01 0.175E+02   0.986E+01 -.153E+01 -.201E+02   -.194E+01 0.301E+00 0.396E+01   0.679E-04 -.110E-04 0.297E-04
 -----------------------------------------------------------------------------------------------
   -.548E-11 -.686E-11 0.292E-11   0.000E+00 0.000E+00 0.000E+00   0.677E-11 -.795E-11 0.109E-10   0.330E-11 0.622E-11 -.254E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82427      5.02723      5.35830         0.647246     -0.100383     -1.321419
      5.17573      4.97277      4.64170        -0.647246      0.100383      1.321419
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351779 eV

  energy  without entropy=       -6.73351779  energy(sigma->0) =       -6.73351779
 d Force =-0.2641669E-05[-0.146E-04, 0.930E-05]  d Energy =-0.6647212E-06-0.198E-05
 d Force =-0.2014394E-05[ 0.180E-03,-0.184E-03]  d Ewald  =-0.2014413E-05 0.185E-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  =        -6.733518  see above
  kinetic energy EKIN   =         0.001372
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.92 K)
  nose potential ES     =        -0.001860
  nose kinetic   EPS    =         0.001794
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732212 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      0.0832: 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      1.1374: real time      1.1389


--------------------------------------- Ionic step      177  -------------------------------------------




--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3461: real time      0.3462

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7573604E-06  (-0.1484484E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.40480E-03    rms(broyden)= 0.40162E-03
  rms(prec ) = 0.47565E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777869
  -Hartree energ DENC   =       -26.55790229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633457
  PAW double counting   =        20.27224002      -20.31722585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842793
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351636 eV

  energy without entropy =       -6.73351636  energy(sigma->0) =       -6.73351636


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0262: 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) :-0.6911294E-06  (-0.3448216E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777869
  -Hartree energ DENC   =       -26.55790696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633519
  PAW double counting   =        20.27235965      -20.31734551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842455
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351705 eV

  energy without entropy =       -6.73351705  energy(sigma->0) =       -6.73351705


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3921     alpha+bet : -0.0552

 val. band max:      -10.0742122732   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732443388   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9009679345
 Fermi energy:        -9.9976782927

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1732      0.00000
      3       0.2100      0.00000
      4       0.9303      0.00000
      5       0.9328      0.00000
      6       1.3425      0.00000
      7       1.3711      0.00000
      8       1.3860      0.00000
      9       1.8705      0.00000
     10       2.2415      0.00000
     11       2.2634      0.00000
     12       2.6986      0.00000
     13       2.7024      0.00000
     14       2.7292      0.00000
     15       2.8393      0.00000
     16       2.8611      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007  -0.003
 -4.033  -6.864   0.001   0.013  -0.007
  0.001   0.001  -0.341   0.001  -0.000
  0.007   0.013   0.001  -0.328  -0.006
 -0.003  -0.007  -0.000  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.022  -0.289   0.140
 -0.406   0.059   0.003   0.042  -0.020
 -0.022   0.003   0.000   0.002  -0.001
 -0.289   0.042   0.002   0.030  -0.015
  0.140  -0.020  -0.001  -0.015   0.007


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.68537    -2.65145    11.81386    -0.52662     1.08624    -7.01058
  Hartree     8.50745     8.06427     9.98618    -0.06862     0.14156    -0.91359
  E(xc)      -5.80445    -5.84590    -5.66542    -0.00658     0.01360    -0.08780
  Local     -17.53312   -14.98266   -26.03986     0.40004    -0.82519     5.32573
  n-local    -5.22651    -5.07911    -5.71793     0.02338    -0.04825     0.31139
  augment     0.24957     0.25906     0.21779     0.00152    -0.00312     0.02013
  Kinetic    18.86223    20.19483    14.41568     0.21152    -0.43641     2.81670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24971    -0.03123    -0.97996     0.03464    -0.07158     0.46197
  in kB      -0.40009    -0.05003    -1.57006     0.05550    -0.11468     0.74016
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.397      -0.050      -1.569       0.055      -0.115       0.742

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.849E+01 -.132E+01 -.175E+02   -.977E+01 0.151E+01 0.202E+02   0.192E+01 -.298E+00 -.397E+01   -.702E-04 0.113E-04 -.296E-04
   -.849E+01 0.132E+01 0.175E+02   0.977E+01 -.151E+01 -.202E+02   -.192E+01 0.298E+00 0.397E+01   0.702E-04 -.113E-04 0.296E-04
 -----------------------------------------------------------------------------------------------
   0.245E-11 -.425E-11 -.277E-11   0.000E+00 0.000E+00 0.000E+00   0.235E-11 0.265E-11 0.253E-11   -.203E-11 0.264E-11 0.244E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82591      5.02697      5.35912         0.641220     -0.099458     -1.324417
      5.17409      4.97303      4.64088        -0.641220      0.099458      1.324417
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351705 eV

  energy  without entropy=       -6.73351705  energy(sigma->0) =       -6.73351705
 d Force =-0.2735637E-05[-0.152E-04, 0.977E-05]  d Energy =-0.7378842E-06-0.200E-05
 d Force =-0.2070662E-05[ 0.188E-03,-0.192E-03]  d Ewald  =-0.2070682E-05 0.200E-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  =        -6.733517  see above
  kinetic energy EKIN   =         0.001448
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.80 K)
  nose potential ES     =        -0.003297
  nose kinetic   EPS    =         0.003153
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732213 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      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1352: real time      1.1368


--------------------------------------- Ionic step      178  -------------------------------------------




--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3454: real time      0.3455

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8400657E-06  (-0.1578346E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.41782E-03    rms(broyden)= 0.41454E-03
  rms(prec ) = 0.49067E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778084
  -Hartree energ DENC   =       -26.55790205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633453
  PAW double counting   =        20.27252143      -20.31750725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842944
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351552 eV

  energy without entropy =       -6.73351552  energy(sigma->0) =       -6.73351552


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    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      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7214046E-06  (-0.3644168E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778084
  -Hartree energ DENC   =       -26.55789460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633327
  PAW double counting   =        20.27262624      -20.31761205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843637
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351624 eV

  energy without entropy =       -6.73351624  energy(sigma->0) =       -6.73351624


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3921     alpha+bet : -0.0552

 val. band max:      -10.0742181837   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732448532   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9009733305
 Fermi energy:        -9.9976838627

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1732      0.00000
      3       0.2100      0.00000
      4       0.9303      0.00000
      5       0.9326      0.00000
      6       1.3423      0.00000
      7       1.3713      0.00000
      8       1.3860      0.00000
      9       1.8707      0.00000
     10       2.2414      0.00000
     11       2.2634      0.00000
     12       2.6986      0.00000
     13       2.7024      0.00000
     14       2.7293      0.00000
     15       2.8392      0.00000
     16       2.8612      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.003
 -4.033  -6.864   0.001   0.013  -0.006
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.013   0.001  -0.328  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.022  -0.290   0.139
 -0.406   0.059   0.003   0.042  -0.020
 -0.022   0.003   0.000   0.002  -0.001
 -0.290   0.042   0.002   0.030  -0.014
  0.139  -0.020  -0.001  -0.014   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1346: real time      0.1347
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.61949    -2.65303    11.88132    -0.51650     1.07827    -6.95878
  Hartree     8.49870     8.06406     9.99514    -0.06730     0.14052    -0.90684
  E(xc)      -5.80527    -5.84592    -5.66457    -0.00645     0.01350    -0.08714
  Local     -17.48276   -14.98146   -26.09143     0.39235    -0.81913     5.28638
  n-local    -5.22360    -5.07904    -5.72091     0.02293    -0.04790     0.30909
  augment     0.24975     0.25906     0.21761     0.00149    -0.00310     0.01998
  Kinetic    18.88856    20.19546    14.38872     0.20745    -0.43321     2.79587
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24539    -0.03112    -0.98438     0.03397    -0.07105     0.45855
  in kB      -0.39316    -0.04986    -1.57715     0.05443    -0.11384     0.73467
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.389      -0.050      -1.576       0.054      -0.114       0.737

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.841E+01 -.130E+01 -.176E+02   -.968E+01 0.150E+01 0.202E+02   0.191E+01 -.295E+00 -.398E+01   -.738E-04 0.119E-04 -.282E-04
   -.841E+01 0.130E+01 0.176E+02   0.968E+01 -.150E+01 -.202E+02   -.191E+01 0.295E+00 0.398E+01   0.738E-04 -.119E-04 0.282E-04
 -----------------------------------------------------------------------------------------------
   -.961E-12 -.168E-10 -.568E-13   0.000E+00 0.000E+00 0.000E+00   0.362E-11 -.100E-10 -.346E-11   0.197E-11 0.118E-10 0.968E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82759      5.02671      5.35995         0.634991     -0.098500     -1.327481
      5.17241      4.97329      4.64005        -0.634991      0.098500      1.327481
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351624 eV

  energy  without entropy=       -6.73351624  energy(sigma->0) =       -6.73351624
 d Force =-0.2860605E-05[-0.162E-04, 0.104E-04]  d Energy =-0.8097906E-06-0.205E-05
 d Force =-0.2144657E-05[ 0.200E-03,-0.204E-03]  d Ewald  =-0.2144680E-05 0.228E-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  =        -6.733516  see above
  kinetic energy EKIN   =         0.001552
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.01 K)
  nose potential ES     =        -0.005134
  nose kinetic   EPS    =         0.004884
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732215 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: 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      1.1343: real time      1.1359


--------------------------------------- Ionic step      179  -------------------------------------------




--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    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      0.1023: real time      0.1023
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3428: real time      0.3429

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9322535E-06  (-0.1704402E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.43433E-03    rms(broyden)= 0.43094E-03
  rms(prec ) = 0.50992E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778308
  -Hartree energ DENC   =       -26.55790280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633470
  PAW double counting   =        20.27283128      -20.31781710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843017
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351458 eV

  energy without entropy =       -6.73351458  energy(sigma->0) =       -6.73351458


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    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
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7760407E-06  (-0.3958962E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778308
  -Hartree energ DENC   =       -26.55787306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633006
  PAW double counting   =        20.27290628      -20.31789200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845615
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351536 eV

  energy without entropy =       -6.73351536  energy(sigma->0) =       -6.73351536


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3922     alpha+bet : -0.0552

 val. band max:      -10.0742280728   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732971099   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9009309629
 Fermi energy:        -9.9976936888

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1733      0.00000
      3       0.2101      0.00000
      4       0.9303      0.00000
      5       0.9325      0.00000
      6       1.3420      0.00000
      7       1.3714      0.00000
      8       1.3859      0.00000
      9       1.8710      0.00000
     10       2.2412      0.00000
     11       2.2633      0.00000
     12       2.6986      0.00000
     13       2.7024      0.00000
     14       2.7293      0.00000
     15       2.8390      0.00000
     16       2.8612      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.003
 -4.033  -6.864   0.001   0.013  -0.006
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.013   0.001  -0.328  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.021  -0.291   0.137
 -0.406   0.059   0.003   0.042  -0.020
 -0.021   0.003   0.000   0.002  -0.001
 -0.291   0.042   0.002   0.030  -0.014
  0.137  -0.020  -0.001  -0.014   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0842
    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       0.55154    -2.65465    11.95089    -0.50605     1.06988    -6.90429
  Hartree     8.48967     8.06385    10.00439    -0.06594     0.13942    -0.89973
  E(xc)      -5.80612    -5.84594    -5.66370    -0.00632     0.01340    -0.08645
  Local     -17.43082   -14.98022   -26.14462     0.38442    -0.81276     5.24497
  n-local    -5.22060    -5.07897    -5.72398     0.02246    -0.04752     0.30667
  augment     0.24994     0.25907     0.21741     0.00146    -0.00308     0.01982
  Kinetic    18.91572    20.19612    14.36092     0.20326    -0.42984     2.77395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24093    -0.03101    -0.98895     0.03328    -0.07050     0.45494
  in kB      -0.38601    -0.04968    -1.58447     0.05332    -0.11295     0.72890
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.382      -0.050      -1.583       0.053      -0.113       0.731

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.832E+01 -.129E+01 -.176E+02   -.958E+01 0.148E+01 0.203E+02   0.189E+01 -.292E+00 -.399E+01   -.790E-04 0.127E-04 -.247E-04
   -.832E+01 0.129E+01 0.176E+02   0.958E+01 -.148E+01 -.203E+02   -.189E+01 0.292E+00 0.399E+01   0.790E-04 -.127E-04 0.247E-04
 -----------------------------------------------------------------------------------------------
   0.993E-12 -.969E-12 -.249E-11   0.000E+00 0.000E+00 0.000E+00   -.587E-11 0.253E-11 0.161E-11   -.186E-11 0.592E-12 0.186E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82935      5.02644      5.36080         0.628499     -0.097501     -1.330638
      5.17065      4.97356      4.63920        -0.628499      0.097501      1.330638
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351536 eV

  energy  without entropy=       -6.73351536  energy(sigma->0) =       -6.73351536
 d Force =-0.3030104E-05[-0.174E-04, 0.113E-04]  d Energy =-0.8776174E-06-0.215E-05
 d Force =-0.2238123E-05[ 0.216E-03,-0.220E-03]  d Ewald  =-0.2238147E-05 0.238E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1374


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733515  see above
  kinetic energy EKIN   =         0.001689
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.60 K)
  nose potential ES     =        -0.007372
  nose kinetic   EPS    =         0.006982
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732216 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      0.0830: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1318: real time      1.1335


--------------------------------------- Ionic step      180  -------------------------------------------




--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0690
    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      0.1041: real time      0.1041
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3450: real time      0.3452

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1024325E-05  (-0.1869282E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.45511E-03    rms(broyden)= 0.45157E-03
  rms(prec ) = 0.53424E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778543
  -Hartree energ DENC   =       -26.55790600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633530
  PAW double counting   =        20.27317320      -20.31815904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842888
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351356 eV

  energy without entropy =       -6.73351356  energy(sigma->0) =       -6.73351356


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8473111E-06  (-0.4394649E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778543
  -Hartree energ DENC   =       -26.55785083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632686
  PAW double counting   =        20.27321551      -20.31820113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847667
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351441 eV

  energy without entropy =       -6.73351441  energy(sigma->0) =       -6.73351441


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3923     alpha+bet : -0.0552

 val. band max:      -10.0742383368   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1734116008   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9008267360
 Fermi energy:        -9.9977042683

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1734      0.00000
      3       0.2102      0.00000
      4       0.9302      0.00000
      5       0.9323      0.00000
      6       1.3416      0.00000
      7       1.3715      0.00000
      8       1.3858      0.00000
      9       1.8712      0.00000
     10       2.2409      0.00000
     11       2.2631      0.00000
     12       2.6985      0.00000
     13       2.7024      0.00000
     14       2.7294      0.00000
     15       2.8388      0.00000
     16       2.8611      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.003
 -4.033  -6.864   0.001   0.014  -0.006
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.328  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.021  -0.291   0.136
 -0.406   0.059   0.003   0.042  -0.020
 -0.021   0.003   0.000   0.002  -0.001
 -0.291   0.042   0.002   0.030  -0.014
  0.136  -0.020  -0.001  -0.014   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1360: real time      0.1361
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.48096    -2.65634    12.02316    -0.49520     1.06096    -6.84650
  Hartree     8.48029     8.06362    10.01400    -0.06452     0.13826    -0.89220
  E(xc)      -5.80701    -5.84595    -5.66279    -0.00618     0.01328    -0.08572
  Local     -17.37686   -14.97894   -26.19988     0.37617    -0.80598     5.20106
  n-local    -5.21749    -5.07890    -5.72718     0.02198    -0.04713     0.30410
  augment     0.25013     0.25907     0.21721     0.00142    -0.00305     0.01965
  Kinetic    18.94394    20.19680    14.33204     0.19889    -0.42625     2.75071
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.23629    -0.03089    -0.99369     0.03256    -0.06991     0.45112
  in kB      -0.37858    -0.04949    -1.59207     0.05217    -0.11201     0.72277
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.374      -0.049      -1.591       0.051      -0.112       0.725

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.823E+01 -.128E+01 -.176E+02   -.948E+01 0.147E+01 0.203E+02   0.187E+01 -.289E+00 -.400E+01   -.852E-04 0.137E-04 -.210E-04
   -.823E+01 0.128E+01 0.176E+02   0.948E+01 -.147E+01 -.203E+02   -.187E+01 0.289E+00 0.400E+01   0.852E-04 -.137E-04 0.210E-04
 -----------------------------------------------------------------------------------------------
   -.297E-11 -.295E-10 -.140E-11   0.000E+00 0.000E+00 0.000E+00   -.226E-11 -.130E-10 -.310E-11   0.329E-11 0.190E-10 0.140E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.83119      5.02616      5.36169         0.621680     -0.096448     -1.333915
      5.16881      4.97384      4.63831        -0.621680      0.096448      1.333915
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351441 eV

  energy  without entropy=       -6.73351441  energy(sigma->0) =       -6.73351441
 d Force =-0.3258542E-05[-0.190E-04, 0.125E-04]  d Energy =-0.9530549E-06-0.231E-05
 d Force =-0.2353263E-05[ 0.237E-03,-0.242E-03]  d Ewald  =-0.2353292E-05 0.291E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: real time      0.1369


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733514  see above
  kinetic energy EKIN   =         0.001867
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.67 K)
  nose potential ES     =        -0.010007
  nose kinetic   EPS    =         0.009437
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732217 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1326: real time      1.1340


--------------------------------------- Ionic step      181  -------------------------------------------




--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    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      0.1044: real time      0.1044
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3443

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1140636E-05  (-0.2081935E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.48089E-03    rms(broyden)= 0.47719E-03
  rms(prec ) = 0.56440E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778792
  -Hartree energ DENC   =       -26.55791017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633609
  PAW double counting   =        20.27354230      -20.31852817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842683
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351242 eV

  energy without entropy =       -6.73351242  energy(sigma->0) =       -6.73351242


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9511985E-06  (-0.4963450E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778792
  -Hartree energ DENC   =       -26.55782511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632323
  PAW double counting   =        20.27354671      -20.31853221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850034
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351337 eV

  energy without entropy =       -6.73351337  energy(sigma->0) =       -6.73351337


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3924     alpha+bet : -0.0552

 val. band max:      -10.0742501700   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1735894587   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9006607114
 Fermi energy:        -9.9977167833

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1736      0.00000
      3       0.2103      0.00000
      4       0.9300      0.00000
      5       0.9321      0.00000
      6       1.3411      0.00000
      7       1.3715      0.00000
      8       1.3856      0.00000
      9       1.8714      0.00000
     10       2.2405      0.00000
     11       2.2628      0.00000
     12       2.6984      0.00000
     13       2.7023      0.00000
     14       2.7295      0.00000
     15       2.8384      0.00000
     16       2.8610      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.003
 -4.033  -6.864   0.001   0.014  -0.006
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.328  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.021  -0.292   0.134
 -0.406   0.059   0.003   0.043  -0.020
 -0.021   0.003   0.000   0.002  -0.001
 -0.292   0.043   0.002   0.031  -0.014
  0.134  -0.020  -0.001  -0.014   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1360: real time      0.1361
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.40712    -2.65811    12.09877    -0.48384     1.05143    -6.78472
  Hartree     8.47047     8.06339    10.02405    -0.06304     0.13701    -0.88414
  E(xc)      -5.80793    -5.84597    -5.66183    -0.00604     0.01316    -0.08494
  Local     -17.32041   -14.97759   -26.25769     0.36754    -0.79874     5.15412
  n-local    -5.21423    -5.07883    -5.73052     0.02148    -0.04670     0.30136
  augment     0.25034     0.25908     0.21700     0.00139    -0.00303     0.01948
  Kinetic    18.97347    20.19751    14.30182     0.19433    -0.42241     2.72586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.23143    -0.03077    -0.99865     0.03181    -0.06928     0.44702
  in kB      -0.37079    -0.04929    -1.60002     0.05096    -0.11100     0.71621
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.366      -0.049      -1.599       0.050      -0.111       0.719

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.814E+01 -.126E+01 -.177E+02   -.937E+01 0.145E+01 0.204E+02   0.184E+01 -.286E+00 -.401E+01   -.928E-04 0.149E-04 -.164E-04
   -.814E+01 0.126E+01 0.177E+02   0.937E+01 -.145E+01 -.204E+02   -.184E+01 0.286E+00 0.401E+01   0.928E-04 -.149E-04 0.164E-04
 -----------------------------------------------------------------------------------------------
   0.202E-11 0.121E-10 -.364E-11   0.000E+00 0.000E+00 0.000E+00   0.338E-11 0.889E-11 0.300E-11   -.250E-11 -.640E-11 0.223E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.83314      5.02586      5.36261         0.614462     -0.095333     -1.337338
      5.16686      4.97414      4.63739        -0.614462      0.095333      1.337338
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351337 eV

  energy  without entropy=       -6.73351337  energy(sigma->0) =       -6.73351337
 d Force =-0.3555897E-05[-0.211E-04, 0.140E-04]  d Energy =-0.1036749E-05-0.252E-05
 d Force =-0.2492813E-05[ 0.264E-03,-0.269E-03]  d Ewald  =-0.2492850E-05 0.368E-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  =        -6.733513  see above
  kinetic energy EKIN   =         0.002096
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.33 K)
  nose potential ES     =        -0.013036
  nose kinetic   EPS    =         0.012236
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732218 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      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1323: real time      1.1339


--------------------------------------- Ionic step      182  -------------------------------------------




--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3443

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1283231E-05  (-0.2354451E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.51251E-03    rms(broyden)= 0.50860E-03
  rms(prec ) = 0.60132E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779059
  -Hartree energ DENC   =       -26.55791567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633715
  PAW double counting   =        20.27394722      -20.31893313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842373
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351114 eV

  energy without entropy =       -6.73351114  energy(sigma->0) =       -6.73351114


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: 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      0.1079: real time      0.1080
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3306: real time      0.3308

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1078641E-05  (-0.5673508E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.34396E-03    rms(broyden)= 0.34355E-03
  rms(prec ) = 0.41211E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8256
  2.8256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779059
  -Hartree energ DENC   =       -26.55780071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631987
  PAW double counting   =        20.27391832      -20.31890369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852303
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351222 eV

  energy without entropy =       -6.73351222  energy(sigma->0) =       -6.73351222


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1103: real time      0.1103
    MIXING:  cpu time      0.0984: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3340: real time      0.3341

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1342777E-05  (-0.4752312E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.35302E-04    rms(broyden)= 0.35025E-04
  rms(prec ) = 0.70632E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8648
  1.0111  2.7185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779059
  -Hartree energ DENC   =       -26.55791658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633647
  PAW double counting   =        20.27438948      -20.31937542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842452
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351356 eV

  energy without entropy =       -6.73351356  energy(sigma->0) =       -6.73351356


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    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      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6987471E-06  (-0.7197833E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779059
  -Hartree energ DENC   =       -26.55791053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633516
  PAW double counting   =        20.27432770      -20.31931360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843001
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351426 eV

  energy without entropy =       -6.73351426  energy(sigma->0) =       -6.73351426


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3927     alpha+bet : -0.0552

 val. band max:      -10.0742150059   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738798891   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9003351168
 Fermi energy:        -9.9976833513

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1739      0.00000
      3       0.2101      0.00000
      4       0.9299      0.00000
      5       0.9318      0.00000
      6       1.3412      0.00000
      7       1.3711      0.00000
      8       1.3853      0.00000
      9       1.8711      0.00000
     10       2.2398      0.00000
     11       2.2625      0.00000
     12       2.6981      0.00000
     13       2.7020      0.00000
     14       2.7287      0.00000
     15       2.8386      0.00000
     16       2.8607      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.003
 -4.033  -6.864   0.001   0.014  -0.006
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.328  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.021  -0.293   0.133
 -0.406   0.059   0.003   0.043  -0.019
 -0.021   0.003   0.000   0.002  -0.001
 -0.293   0.043   0.002   0.031  -0.014
  0.133  -0.019  -0.001  -0.014   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1419: real time      0.1419
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0846: real time      0.0846
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0989: real time      0.0989
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.32933    -2.65997    12.17843    -0.47187     1.04114    -6.71814
  Hartree     8.46025     8.06314    10.03451    -0.06150     0.13569    -0.87555
  E(xc)      -5.80874    -5.84600    -5.66103    -0.00592     0.01306    -0.08425
  Local     -17.26114   -14.97616   -26.31836     0.35848    -0.79094     5.10369
  n-local    -5.21082    -5.07874    -5.73401     0.02095    -0.04625     0.29843
  augment     0.25055     0.25908     0.21678     0.00136    -0.00300     0.01929
  Kinetic    19.00411    20.19823    14.27042     0.18958    -0.41834     2.69946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22671    -0.03068    -1.00353     0.03107    -0.06865     0.44292
  in kB      -0.36323    -0.04915    -1.60783     0.04979    -0.10999     0.70964
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.357      -0.049      -1.607       0.049      -0.110       0.712

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.803E+01 -.125E+01 -.177E+02   -.925E+01 0.143E+01 0.204E+02   0.182E+01 -.282E+00 -.402E+01   -.106E-05 0.706E-06 0.288E-05
   -.803E+01 0.125E+01 0.177E+02   0.925E+01 -.143E+01 -.204E+02   -.182E+01 0.282E+00 0.402E+01   0.106E-05 -.706E-06 -.288E-05
 -----------------------------------------------------------------------------------------------
   0.979E-12 0.457E-11 -.892E-12   0.000E+00 0.000E+00 0.000E+00   0.559E-11 0.483E-11 0.735E-12   -.796E-12 -.535E-11 0.947E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.83522      5.02554      5.36359         0.607421     -0.094242     -1.340641
      5.16478      4.97446      4.63641        -0.607421      0.094242      1.340641
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351426 eV

  energy  without entropy=       -6.73351426  energy(sigma->0) =       -6.73351426
 d Force =-0.2246230E-05[-0.205E-04, 0.160E-04]  d Energy = 0.8857358E-06-0.313E-05
 d Force =-0.2660139E-05[ 0.299E-03,-0.304E-03]  d Ewald  =-0.2670005E-05 0.987E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1393: real time      0.1393


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733514  see above
  kinetic energy EKIN   =         0.002391
  kin. lattice  EKIN_LAT=         0.000000  (temperature   27.75 K)
  nose potential ES     =        -0.016457
  nose kinetic   EPS    =         0.015361
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732218 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      0.0844: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.8086: real time      1.8106


--------------------------------------- Ionic step      183  -------------------------------------------




--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0677
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1038
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3425: real time      0.3426

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8138108E-06  (-0.2691367E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.56250E-03    rms(broyden)= 0.55897E-03
  rms(prec ) = 0.64121E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779346
  -Hartree energ DENC   =       -26.55789911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633312
  PAW double counting   =        20.27419337      -20.31917917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844083
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351274 eV

  energy without entropy =       -6.73351274  energy(sigma->0) =       -6.73351274


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   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
    CHARGE:  cpu time      0.1019: real time      0.1019
    MIXING:  cpu time      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3242: real time      0.3243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1049392E-05  (-0.6997910E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.37959E-03    rms(broyden)= 0.37918E-03
  rms(prec ) = 0.43882E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8530
  2.8530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779346
  -Hartree energ DENC   =       -26.55786738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632801
  PAW double counting   =        20.27439885      -20.31938439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846876
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351379 eV

  energy without entropy =       -6.73351379  energy(sigma->0) =       -6.73351379


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1263: real time      0.1263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8952108E-06  (-0.5191873E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779346
  -Hartree energ DENC   =       -26.55791598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633493
  PAW double counting   =        20.27481247      -20.31979842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842758
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351469 eV

  energy without entropy =       -6.73351469  energy(sigma->0) =       -6.73351469


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3910     alpha+bet : -0.0552

 val. band max:      -10.0742137917   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721697795   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9020440122
 Fermi energy:        -9.9976730349

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1722      0.00000
      3       0.2099      0.00000
      4       0.9308      0.00000
      5       0.9328      0.00000
      6       1.3447      0.00000
      7       1.3719      0.00000
      8       1.3868      0.00000
      9       1.8707      0.00000
     10       2.2440      0.00000
     11       2.2653      0.00000
     12       2.6991      0.00000
     13       2.7026      0.00000
     14       2.7297      0.00000
     15       2.8410      0.00000
     16       2.8623      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.003
 -4.033  -6.864   0.001   0.014  -0.006
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.328  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.020  -0.294   0.131
 -0.406   0.059   0.003   0.043  -0.019
 -0.020   0.003   0.000   0.002  -0.001
 -0.294   0.043   0.002   0.031  -0.014
  0.131  -0.019  -0.001  -0.014   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1443: real time      0.1443
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0849: real time      0.0849
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0982: real time      0.0983
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.24678    -2.66195    12.26296    -0.45916     1.02993    -6.64574
  Hartree     8.44929     8.06287    10.04573    -0.05984     0.13423    -0.86612
  E(xc)      -5.80976    -5.84603    -5.65999    -0.00576     0.01292    -0.08335
  Local     -17.19806   -14.97465   -26.38296     0.34882    -0.78244     5.04871
  n-local    -5.20718    -5.07865    -5.73774     0.02038    -0.04575     0.29521
  augment     0.25078     0.25909     0.21654     0.00132    -0.00297     0.01908
  Kinetic    19.03705    20.19901    14.23668     0.18448    -0.41384     2.67039
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22135    -0.03055    -1.00903     0.03024    -0.06792     0.43818
  in kB      -0.35464    -0.04895    -1.61665     0.04845    -0.10881     0.70204
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.348      -0.049      -1.615       0.047      -0.109       0.705

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.793E+01 -.123E+01 -.178E+02   -.912E+01 0.141E+01 0.205E+02   0.180E+01 -.279E+00 -.403E+01   -.859E-05 0.167E-05 -.390E-05
   -.793E+01 0.123E+01 0.178E+02   0.912E+01 -.141E+01 -.205E+02   -.180E+01 0.279E+00 0.403E+01   0.859E-05 -.167E-05 0.390E-05
 -----------------------------------------------------------------------------------------------
   -.231E-13 -.539E-12 -.142E-12   0.000E+00 0.000E+00 0.000E+00   -.547E-11 0.641E-11 0.231E-11   -.394E-13 0.545E-13 0.680E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.83746      5.02519      5.36462         0.599157     -0.092962     -1.344451
      5.16254      4.97481      4.63538        -0.599157      0.092962      1.344451
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351469 eV

  energy  without entropy=       -6.73351469  energy(sigma->0) =       -6.73351469
 d Force =-0.7518246E-06[-0.236E-04, 0.221E-04]  d Energy = 0.4320454E-06-0.118E-05
 d Force =-0.2861362E-05[ 0.344E-03,-0.350E-03]  d Ewald  =-0.2861413E-05 0.502E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1408: real time      0.1408


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733515  see above
  kinetic energy EKIN   =         0.002771
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.15 K)
  nose potential ES     =        -0.020263
  nose kinetic   EPS    =         0.018790
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732216 eV

  maximum distance moved by ions :      0.27E-03

      MLFF:  cpu time      0.0003: real time      0.0033
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0873: real time      0.0873
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0113: real time      0.0113
     LOOP+:  cpu time      1.4758: real time      1.4800


--------------------------------------- Ionic step      184  -------------------------------------------




--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0698: real time      0.0699
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1111: real time      0.1111
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3538: real time      0.3540

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2832415E-05  (-0.3142683E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.60941E-03    rms(broyden)= 0.60544E-03
  rms(prec ) = 0.70656E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779655
  -Hartree energ DENC   =       -26.55791237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633546
  PAW double counting   =        20.27475506      -20.31974095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843115
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351096 eV

  energy without entropy =       -6.73351096  energy(sigma->0) =       -6.73351096


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1144: real time      0.1144
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3388: real time      0.3390

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1091657E-05  (-0.7448527E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.40771E-03    rms(broyden)= 0.40727E-03
  rms(prec ) = 0.48011E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8318
  2.8318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779655
  -Hartree energ DENC   =       -26.55786276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632745
  PAW double counting   =        20.27493393      -20.31991947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847418
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351205 eV

  energy without entropy =       -6.73351205  energy(sigma->0) =       -6.73351205


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1264: real time      0.1265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9287950E-06  (-0.6320553E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779655
  -Hartree energ DENC   =       -26.55790887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633433
  PAW double counting   =        20.27533411      -20.32032001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843552
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351298 eV

  energy without entropy =       -6.73351298  energy(sigma->0) =       -6.73351298


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3912     alpha+bet : -0.0552

 val. band max:      -10.0742177600   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1724516799   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9017660801
 Fermi energy:        -9.9976758518

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1725      0.00000
      3       0.2104      0.00000
      4       0.9304      0.00000
      5       0.9321      0.00000
      6       1.3427      0.00000
      7       1.3732      0.00000
      8       1.3864      0.00000
      9       1.8723      0.00000
     10       2.2428      0.00000
     11       2.2644      0.00000
     12       2.6989      0.00000
     13       2.7027      0.00000
     14       2.7301      0.00000
     15       2.8402      0.00000
     16       2.8624      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.003
 -4.033  -6.864   0.001   0.014  -0.006
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.327  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.020  -0.295   0.129
 -0.406   0.059   0.003   0.043  -0.019
 -0.020   0.003   0.000   0.002  -0.001
 -0.295   0.043   0.002   0.031  -0.014
  0.129  -0.019  -0.001  -0.014   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1503: real time      0.1503
    FORLOC:  cpu time      0.0119: real time      0.0120
    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      0.0118
    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       0.15862    -2.66406    12.35323    -0.44558     1.01764    -6.56639
  Hartree     8.43757     8.06260    10.05773    -0.05807     0.13263    -0.85577
  E(xc)      -5.81086    -5.84606    -5.65886    -0.00559     0.01276    -0.08235
  Local     -17.13067   -14.97303   -26.45198     0.33851    -0.77310     4.98842
  n-local    -5.20329    -5.07856    -5.74173     0.01978    -0.04521     0.29169
  augment     0.25103     0.25910     0.21629     0.00128    -0.00293     0.01886
  Kinetic    19.07230    20.19986    14.20059     0.17902    -0.40890     2.63848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21554    -0.03041    -1.01497     0.02934    -0.06710     0.43293
  in kB      -0.34534    -0.04872    -1.62616     0.04701    -0.10751     0.69363
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.338      -0.049      -1.625       0.046      -0.108       0.697

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.781E+01 -.121E+01 -.178E+02   -.899E+01 0.139E+01 0.205E+02   0.177E+01 -.274E+00 -.404E+01   -.102E-04 0.205E-05 -.674E-06
   -.781E+01 0.121E+01 0.178E+02   0.899E+01 -.139E+01 -.205E+02   -.177E+01 0.274E+00 0.404E+01   0.102E-04 -.205E-05 0.674E-06
 -----------------------------------------------------------------------------------------------
   0.457E-12 0.354E-11 -.252E-12   0.000E+00 0.000E+00 0.000E+00   0.121E-11 -.171E-12 0.316E-11   -.353E-12 -.365E-11 0.251E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.83988      5.02482      5.36571         0.590241     -0.091579     -1.348510
      5.16012      4.97518      4.63429        -0.590241      0.091579      1.348510
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351298 eV

  energy  without entropy=       -6.73351298  energy(sigma->0) =       -6.73351298
 d Force =-0.8646036E-06[-0.274E-04, 0.257E-04]  d Energy =-0.1707174E-05 0.843E-06
 d Force =-0.3099421E-05[ 0.401E-03,-0.408E-03]  d Ewald  =-0.3099489E-05 0.675E-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  =        -6.733513  see above
  kinetic energy EKIN   =         0.003258
  kin. lattice  EKIN_LAT=         0.000000  (temperature   37.80 K)
  nose potential ES     =        -0.024448
  nose kinetic   EPS    =         0.022492
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732211 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      0.0863: real time      0.0863
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.5056: real time      1.5073


--------------------------------------- Ionic step      185  -------------------------------------------




--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0697
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1079: real time      0.1080
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3485: real time      0.3487

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3332083E-05  (-0.3721362E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.65991E-03    rms(broyden)= 0.65554E-03
  rms(prec ) = 0.76654E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779993
  -Hartree energ DENC   =       -26.55791125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633593
  PAW double counting   =        20.27528395      -20.32026982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843389
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350872 eV

  energy without entropy =       -6.73350872  energy(sigma->0) =       -6.73350872


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: 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
    CHARGE:  cpu time      0.1015: real time      0.1015
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3219: real time      0.3220

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1419127E-05  (-0.8905068E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.44209E-03    rms(broyden)= 0.44163E-03
  rms(prec ) = 0.52196E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8389
  2.8389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779993
  -Hartree energ DENC   =       -26.55783993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632461
  PAW double counting   =        20.27541476      -20.32040020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849574
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351014 eV

  energy without entropy =       -6.73351014  energy(sigma->0) =       -6.73351014


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3229: real time      0.3230

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1308135E-05  (-0.7587323E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.44331E-04    rms(broyden)= 0.44003E-04
  rms(prec ) = 0.80095E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8622
  1.0137  2.7108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779993
  -Hartree energ DENC   =       -26.55791338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633540
  PAW double counting   =        20.27593514      -20.32092107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843390
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351145 eV

  energy without entropy =       -6.73351145  energy(sigma->0) =       -6.73351145


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7356270E-06  (-0.8485550E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779993
  -Hartree energ DENC   =       -26.55791041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633459
  PAW double counting   =        20.27587667      -20.32086256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843684
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351218 eV

  energy without entropy =       -6.73351218  energy(sigma->0) =       -6.73351218


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3921     alpha+bet : -0.0552

 val. band max:      -10.0742184202   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732393334   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9009790868
 Fermi energy:        -9.9976807036

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1732      0.00000
      3       0.2105      0.00000
      4       0.9298      0.00000
      5       0.9316      0.00000
      6       1.3414      0.00000
      7       1.3729      0.00000
      8       1.3856      0.00000
      9       1.8723      0.00000
     10       2.2410      0.00000
     11       2.2632      0.00000
     12       2.6984      0.00000
     13       2.7021      0.00000
     14       2.7298      0.00000
     15       2.8394      0.00000
     16       2.8617      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.003
 -4.033  -6.864   0.001   0.014  -0.006
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.327  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.020  -0.296   0.127
 -0.406   0.059   0.003   0.043  -0.018
 -0.020   0.003   0.000   0.002  -0.001
 -0.296   0.043   0.002   0.031  -0.013
  0.127  -0.018  -0.001  -0.013   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1404: real time      0.1404
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0878: real time      0.0878
    FORHAR:  cpu time      0.0127: real time      0.0127
    MIXING:  cpu time      0.0980: real time      0.0981
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.06390    -2.66634    12.45023    -0.43099     1.00405    -6.47869
  Hartree     8.42498     8.06229    10.07062    -0.05617     0.13085    -0.84434
  E(xc)      -5.81204    -5.84608    -5.65765    -0.00541     0.01259    -0.08125
  Local     -17.05825   -14.97130   -26.52613     0.32742    -0.76277     4.92178
  n-local    -5.19910    -5.07846    -5.74601     0.01913    -0.04460     0.28779
  augment     0.25130     0.25910     0.21602     0.00124    -0.00289     0.01861
  Kinetic    19.11016    20.20078    14.16183     0.17315    -0.40343     2.60323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20931    -0.03026    -1.02135     0.02837    -0.06620     0.42713
  in kB      -0.33536    -0.04848    -1.63638     0.04546    -0.10607     0.68434
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.326      -0.048      -1.635       0.044      -0.107       0.688

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.768E+01 -.119E+01 -.179E+02   -.884E+01 0.137E+01 0.206E+02   0.174E+01 -.270E+00 -.406E+01   -.545E-05 0.131E-05 0.223E-05
   -.768E+01 0.119E+01 0.179E+02   0.884E+01 -.137E+01 -.206E+02   -.174E+01 0.270E+00 0.406E+01   0.545E-05 -.131E-05 -.223E-05
 -----------------------------------------------------------------------------------------------
   0.888E-14 0.178E-13 0.146E-12   0.000E+00 0.000E+00 0.000E+00   -.447E-11 -.110E-11 0.662E-11   0.490E-13 -.313E-13 -.306E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.84252      5.02441      5.36689         0.580553     -0.090075     -1.352835
      5.15748      4.97559      4.63311        -0.580553      0.090075      1.352835
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351218 eV

  energy  without entropy=       -6.73351218  energy(sigma->0) =       -6.73351218
 d Force =-0.7561900E-06[-0.321E-04, 0.306E-04]  d Energy =-0.7979896E-06 0.418E-07
 d Force =-0.3380151E-05[ 0.476E-03,-0.482E-03]  d Ewald  =-0.3380234E-05 0.829E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1414: real time      0.1415


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733512  see above
  kinetic energy EKIN   =         0.003887
  kin. lattice  EKIN_LAT=         0.000000  (temperature   45.10 K)
  nose potential ES     =        -0.029006
  nose kinetic   EPS    =         0.026426
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732206 eV

  maximum distance moved by ions :      0.32E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0882: real time      0.0882
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0102: real time      0.0103
     LOOP+:  cpu time      1.8006: real time      1.8027


--------------------------------------- Ionic step      186  -------------------------------------------




--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0696
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0276: real time      0.0283
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1065
    MIXING:  cpu time      0.0966: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3478: real time      0.3486

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2643108E-05  (-0.4467039E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.72516E-03    rms(broyden)= 0.72059E-03
  rms(prec ) = 0.82742E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780365
  -Hartree energ DENC   =       -26.55790746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633466
  PAW double counting   =        20.27576321      -20.32074902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844027
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350881 eV

  energy without entropy =       -6.73350881  energy(sigma->0) =       -6.73350881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3244: real time      0.3245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1687190E-05  (-0.1143993E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.48824E-03    rms(broyden)= 0.48770E-03
  rms(prec ) = 0.56453E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8412
  2.8412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780365
  -Hartree energ DENC   =       -26.55785483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632597
  PAW double counting   =        20.27607123      -20.32105657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848637
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351049 eV

  energy without entropy =       -6.73351049  energy(sigma->0) =       -6.73351049


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1008: real time      0.1009
    MIXING:  cpu time      0.0964: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3229: real time      0.3230

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1355278E-05  (-0.8636170E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.46663E-04    rms(broyden)= 0.46272E-04
  rms(prec ) = 0.76809E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8568
  1.0191  2.6945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780365
  -Hartree energ DENC   =       -26.55790953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633409
  PAW double counting   =        20.27656858      -20.32155450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844056
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351185 eV

  energy without entropy =       -6.73351185  energy(sigma->0) =       -6.73351185


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6004277E-06  (-0.8158558E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780365
  -Hartree energ DENC   =       -26.55790499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633310
  PAW double counting   =        20.27650489      -20.32149075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844476
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351245 eV

  energy without entropy =       -6.73351245  energy(sigma->0) =       -6.73351245


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3913     alpha+bet : -0.0552

 val. band max:      -10.0742223806   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1724545879   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9017677928
 Fermi energy:        -9.9976810483

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1725      0.00000
      3       0.2102      0.00000
      4       0.9304      0.00000
      5       0.9320      0.00000
      6       1.3432      0.00000
      7       1.3730      0.00000
      8       1.3863      0.00000
      9       1.8718      0.00000
     10       2.2429      0.00000
     11       2.2646      0.00000
     12       2.6989      0.00000
     13       2.7025      0.00000
     14       2.7297      0.00000
     15       2.8407      0.00000
     16       2.8623      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.003
 -4.033  -6.864   0.001   0.014  -0.006
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.327  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.019  -0.297   0.124
 -0.406   0.059   0.003   0.043  -0.018
 -0.019   0.003   0.000   0.002  -0.001
 -0.297   0.043   0.002   0.032  -0.013
  0.124  -0.018  -0.001  -0.013   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1349: real time      0.1350
    FORLOC:  cpu time      0.0123: real time      0.0123
    FORNL :  cpu time      0.0144: real time      0.0144
    STRESS:  cpu time      0.0872: real time      0.0872
    FORHAR:  cpu time      0.0126: real time      0.0126
    MIXING:  cpu time      0.0966: real time      0.0967
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.03844    -2.66880    12.55503    -0.41522     0.98890    -6.38099
  Hartree     8.41139     8.06197    10.08454    -0.05412     0.12888    -0.83161
  E(xc)      -5.81332    -5.84611    -5.65633    -0.00521     0.01240    -0.08002
  Local     -16.98003   -14.96942   -26.60624     0.31544    -0.75126     4.84756
  n-local    -5.19459    -5.07836    -5.75064     0.01843    -0.04393     0.28345
  augment     0.25159     0.25911     0.21572     0.00119    -0.00285     0.01833
  Kinetic    19.15103    20.20176    14.11997     0.16682    -0.39735     2.56397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20261    -0.03010    -1.02821     0.02734    -0.06521     0.42070
  in kB      -0.32462    -0.04822    -1.64737     0.04380    -0.10447     0.67403
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.313      -0.048      -1.645       0.042      -0.105       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
 -----------------------------------------------------------------------------------------------
   0.754E+01 -.117E+01 -.180E+02   -.868E+01 0.134E+01 0.207E+02   0.171E+01 -.265E+00 -.407E+01   -.966E-05 0.192E-05 0.111E-05
   -.754E+01 0.117E+01 0.180E+02   0.868E+01 -.134E+01 -.207E+02   -.171E+01 0.265E+00 0.407E+01   0.966E-05 -.192E-05 -.111E-05
 -----------------------------------------------------------------------------------------------
   -.728E-13 0.879E-13 -.462E-13   0.000E+00 0.000E+00 0.000E+00   0.108E-11 0.334E-11 -.284E-13   0.943E-13 -.821E-13 0.490E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.84543      5.02395      5.36815         0.569853     -0.088411     -1.357514
      5.15457      4.97605      4.63185        -0.569853      0.088411      1.357514
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351245 eV

  energy  without entropy=       -6.73351245  energy(sigma->0) =       -6.73351245
 d Force =-0.6125526E-06[-0.384E-04, 0.372E-04]  d Energy = 0.2641610E-06-0.877E-06
 d Force =-0.3710311E-05[ 0.572E-03,-0.579E-03]  d Ewald  =-0.3710421E-05 0.110E-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  =        -6.733512  see above
  kinetic energy EKIN   =         0.004703
  kin. lattice  EKIN_LAT=         0.000000  (temperature   54.57 K)
  nose potential ES     =        -0.033924
  nose kinetic   EPS    =         0.030535
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732199 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      0.0828: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.7867: real time      1.7892


--------------------------------------- Ionic step      187  -------------------------------------------




--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0691
    SETDIJ:  cpu time      0.0474: real time      0.0476
     EDDAV:  cpu time      0.0274: real time      0.0274
       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      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3419: real time      0.3422

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4213103E-05  (-0.5440595E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394103 magnetization 

 Broyden mixing:
  rms(total) = 0.80274E-03    rms(broyden)= 0.79767E-03
  rms(prec ) = 0.91620E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780774
  -Hartree energ DENC   =       -26.55790965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633494
  PAW double counting   =        20.27641497      -20.32140080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844128
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350763 eV

  energy without entropy =       -6.73350763  energy(sigma->0) =       -6.73350763


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1021
    MIXING:  cpu time      0.0962: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3240: real time      0.3242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1902215E-05  (-0.1330643E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.53750E-03    rms(broyden)= 0.53692E-03
  rms(prec ) = 0.62173E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8215
  2.8215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780774
  -Hartree energ DENC   =       -26.55783399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632251
  PAW double counting   =        20.27672801      -20.32171322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850702
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350954 eV

  energy without entropy =       -6.73350954  energy(sigma->0) =       -6.73350954


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0475: real time      0.0476
     EDDAV:  cpu time      0.0276: real time      0.0276
       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      0.3250: real time      0.3251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1516337E-05  (-0.1032746E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.48634E-04    rms(broyden)= 0.48185E-04
  rms(prec ) = 0.82184E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8574
  1.0184  2.6963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780774
  -Hartree energ DENC   =       -26.55791548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633478
  PAW double counting   =        20.27732448      -20.32231044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843856
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351105 eV

  energy without entropy =       -6.73351105  energy(sigma->0) =       -6.73351105


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0476: real time      0.0477
     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) :-0.6525012E-06  (-0.9317098E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780774
  -Hartree energ DENC   =       -26.55790935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633355
  PAW double counting   =        20.27724738      -20.32223327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844419
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351171 eV

  energy without entropy =       -6.73351171  energy(sigma->0) =       -6.73351171


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3910     alpha+bet : -0.0552

 val. band max:      -10.0742220937   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721855514   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9020365423
 Fermi energy:        -9.9976775475

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1722      0.00000
      3       0.2105      0.00000
      4       0.9303      0.00000
      5       0.9319      0.00000
      6       1.3431      0.00000
      7       1.3740      0.00000
      8       1.3864      0.00000
      9       1.8725      0.00000
     10       2.2433      0.00000
     11       2.2648      0.00000
     12       2.6990      0.00000
     13       2.7025      0.00000
     14       2.7303      0.00000
     15       2.8409      0.00000
     16       2.8629      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.003
 -4.033  -6.864   0.001   0.014  -0.006
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.327  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.019  -0.298   0.122
 -0.406   0.059   0.003   0.043  -0.018
 -0.019   0.003   0.000   0.002  -0.001
 -0.298   0.043   0.002   0.032  -0.013
  0.122  -0.018  -0.001  -0.013   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1329: real time      0.1329
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0144: real time      0.0144
    STRESS:  cpu time      0.0868: real time      0.0869
    FORHAR:  cpu time      0.0127: real time      0.0127
    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      -0.14955    -2.67147    12.66883    -0.39809     0.97187    -6.27127
  Hartree     8.39663     8.06161    10.09966    -0.05188     0.12666    -0.81730
  E(xc)      -5.81471    -5.84615    -5.65492    -0.00499     0.01219    -0.07865
  Local     -16.89509   -14.96738   -26.69323     0.30242    -0.73832     4.76420
  n-local    -5.18968    -5.07824    -5.75567     0.01767    -0.04318     0.27858
  augment     0.25191     0.25912     0.21540     0.00114    -0.00280     0.01802
  Kinetic    19.19543    20.20283    14.07450     0.15993    -0.39050     2.51987
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19532    -0.02992    -1.03568     0.02620    -0.06408     0.41346
  in kB      -0.31294    -0.04794    -1.65934     0.04198    -0.10267     0.66243
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.299      -0.048      -1.657       0.040      -0.104       0.668

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.738E+01 -.114E+01 -.180E+02   -.850E+01 0.132E+01 0.207E+02   0.167E+01 -.259E+00 -.409E+01   -.109E-04 0.209E-05 -.232E-06
   -.738E+01 0.114E+01 0.180E+02   0.850E+01 -.132E+01 -.207E+02   -.167E+01 0.259E+00 0.409E+01   0.109E-04 -.209E-05 0.232E-06
 -----------------------------------------------------------------------------------------------
   -.160E-12 -.197E-12 0.540E-12   0.000E+00 0.000E+00 0.000E+00   0.101E-10 -.456E-11 -.425E-11   0.388E-14 0.275E-12 -.544E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.84865      5.02345      5.36952         0.558001     -0.086566     -1.362579
      5.15135      4.97655      4.63048        -0.558001      0.086566      1.362579
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351171 eV

  energy  without entropy=       -6.73351171  energy(sigma->0) =       -6.73351171
 d Force =-0.6013900E-06[-0.466E-04, 0.454E-04]  d Energy =-0.7424778E-06 0.141E-06
 d Force =-0.4097205E-05[ 0.697E-03,-0.705E-03]  d Ewald  =-0.4097356E-05 0.150E-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  =        -6.733512  see above
  kinetic energy EKIN   =         0.005767
  kin. lattice  EKIN_LAT=         0.000000  (temperature   66.93 K)
  nose potential ES     =        -0.039190
  nose kinetic   EPS    =         0.034747
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732188 eV

  maximum distance moved by ions :      0.39E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0846: real time      0.0846
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.7816: real time      1.7838


--------------------------------------- Ionic step      188  -------------------------------------------




--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0684
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1075: real time      0.1075
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3472: real time      0.3473

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5431729E-05  (-0.6714095E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394101 magnetization 

 Broyden mixing:
  rms(total) = 0.89172E-03    rms(broyden)= 0.88609E-03
  rms(prec ) = 0.10180E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781229
  -Hartree energ DENC   =       -26.55791190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633562
  PAW double counting   =        20.27712408      -20.32210989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844225
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350562 eV

  energy without entropy =       -6.73350562  energy(sigma->0) =       -6.73350562


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0524: real time      0.0524
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0284: real time      0.0284
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1161: real time      0.1162
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3415: real time      0.3416

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2490446E-05  (-0.1661083E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.59755E-03    rms(broyden)= 0.59691E-03
  rms(prec ) = 0.69111E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8196
  2.8196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781229
  -Hartree energ DENC   =       -26.55782152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632080
  PAW double counting   =        20.27750523      -20.32249027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852107
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350811 eV

  energy without entropy =       -6.73350811  energy(sigma->0) =       -6.73350811


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0518
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0288: real time      0.0288
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1153: real time      0.1153
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3412: real time      0.3414

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1820936E-05  (-0.1270090E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.53512E-04    rms(broyden)= 0.53005E-04
  rms(prec ) = 0.90532E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8571
  1.0168  2.6974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781229
  -Hartree energ DENC   =       -26.55792113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633566
  PAW double counting   =        20.27814721      -20.32313320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843720
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350993 eV

  energy without entropy =       -6.73350993  energy(sigma->0) =       -6.73350993


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0288: real time      0.0288
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1279: real time      0.1280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7429290E-06  (-0.1097010E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781229
  -Hartree energ DENC   =       -26.55791426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633426
  PAW double counting   =        20.27806026      -20.32304617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844349
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351068 eV

  energy without entropy =       -6.73351068  energy(sigma->0) =       -6.73351068


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3913     alpha+bet : -0.0552

 val. band max:      -10.0742217450   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1725231588   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9016985862
 Fermi energy:        -9.9976782765

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1725      0.00000
      3       0.2107      0.00000
      4       0.9299      0.00000
      5       0.9316      0.00000
      6       1.3420      0.00000
      7       1.3742      0.00000
      8       1.3860      0.00000
      9       1.8729      0.00000
     10       2.2425      0.00000
     11       2.2642      0.00000
     12       2.6987      0.00000
     13       2.7020      0.00000
     14       2.7310      0.00000
     15       2.8403      0.00000
     16       2.8627      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.003
 -4.033  -6.864   0.001   0.014  -0.006
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.327  -0.005
 -0.003  -0.006  -0.000  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.018  -0.299   0.119
 -0.406   0.059   0.003   0.044  -0.017
 -0.018   0.003   0.000   0.002  -0.001
 -0.299   0.044   0.002   0.032  -0.013
  0.119  -0.017  -0.001  -0.013   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1481: real time      0.1483
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0142: real time      0.0142
    STRESS:  cpu time      0.0888: real time      0.0888
    FORHAR:  cpu time      0.0129: real time      0.0129
    MIXING:  cpu time      0.0989: real time      0.0990
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.27071    -2.67438    12.79290    -0.37941     0.95259    -6.14708
  Hartree     8.38053     8.06123    10.11615    -0.04945     0.12415    -0.80112
  E(xc)      -5.81622    -5.84618    -5.65337    -0.00476     0.01195    -0.07709
  Local     -16.80248   -14.96515   -26.78807     0.28823    -0.72367     4.66986
  n-local    -5.18433    -5.07811    -5.76115     0.01684    -0.04232     0.27307
  augment     0.25226     0.25913     0.21504     0.00109    -0.00274     0.01766
  Kinetic    19.24384    20.20399    14.02493     0.15243    -0.38275     2.46996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18737    -0.02974    -1.04383     0.02497    -0.06280     0.40526
  in kB      -0.30020    -0.04764    -1.67240     0.04001    -0.10062     0.64930
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.67 kB
  Total+kin.    -0.283      -0.047      -1.669       0.037      -0.102       0.656

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.721E+01 -.112E+01 -.181E+02   -.829E+01 0.129E+01 0.208E+02   0.163E+01 -.253E+00 -.410E+01   -.123E-04 0.232E-05 -.729E-06
   -.721E+01 0.112E+01 0.181E+02   0.829E+01 -.129E+01 -.208E+02   -.163E+01 0.253E+00 0.410E+01   0.123E-04 -.232E-05 0.729E-06
 -----------------------------------------------------------------------------------------------
   0.147E-12 -.488E-12 0.110E-11   0.000E+00 0.000E+00 0.000E+00   0.246E-11 -.269E-12 -.968E-11   -.394E-12 0.680E-12 -.107E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.85224      5.02290      5.37100         0.544775     -0.084504     -1.368085
      5.14776      4.97710      4.62900        -0.544775      0.084504      1.368085
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351068 eV

  energy  without entropy=       -6.73351068  energy(sigma->0) =       -6.73351068
 d Force =-0.6166256E-06[-0.574E-04, 0.562E-04]  d Energy =-0.1029920E-05 0.413E-06
 d Force =-0.4548844E-05[ 0.861E-03,-0.870E-03]  d Ewald  =-0.4549049E-05 0.205E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1411: real time      0.1411


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733511  see above
  kinetic energy EKIN   =         0.007165
  kin. lattice  EKIN_LAT=         0.000000  (temperature   83.14 K)
  nose potential ES     =        -0.044787
  nose kinetic   EPS    =         0.038960
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732173 eV

  maximum distance moved by ions :      0.44E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0928: real time      0.0928
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0121: real time      0.0121
     LOOP+:  cpu time      1.8589: real time      1.8608


--------------------------------------- Ionic step      189  -------------------------------------------




--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0702: real time      0.0703
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0282: real time      0.0282
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1164: real time      0.1164
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3620: real time      0.3621

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6937086E-05  (-0.8389470E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394099 magnetization 

 Broyden mixing:
  rms(total) = 0.99674E-03    rms(broyden)= 0.99044E-03
  rms(prec ) = 0.11380E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781737
  -Hartree energ DENC   =       -26.55791653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633692
  PAW double counting   =        20.27791372      -20.32289953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844136
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350300 eV

  energy without entropy =       -6.73350300  energy(sigma->0) =       -6.73350300


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0522: real time      0.0523
    SETDIJ:  cpu time      0.0476: real time      0.0477
     EDDAV:  cpu time      0.0283: real time      0.0283
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1128: real time      0.1128
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3375: real time      0.3377

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3304405E-05  (-0.2085157E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.66811E-03    rms(broyden)= 0.66738E-03
  rms(prec ) = 0.77262E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8178
  2.8178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781737
  -Hartree energ DENC   =       -26.55780922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631929
  PAW double counting   =        20.27834737      -20.32333224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853528
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350630 eV

  energy without entropy =       -6.73350630  energy(sigma->0) =       -6.73350630


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0517
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3261: real time      0.3263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2236023E-05  (-0.1583343E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.59424E-04    rms(broyden)= 0.58853E-04
  rms(prec ) = 0.10065E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8570
  1.0162  2.6979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781737
  -Hartree energ DENC   =       -26.55792867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633699
  PAW double counting   =        20.27904819      -20.32403422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843462
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350854 eV

  energy without entropy =       -6.73350854  energy(sigma->0) =       -6.73350854


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0282: real time      0.0282
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1265: real time      0.1266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8661951E-06  (-0.1326391E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781737
  -Hartree energ DENC   =       -26.55792038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633530
  PAW double counting   =        20.27894906      -20.32393499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844219
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350940 eV

  energy without entropy =       -6.73350940  energy(sigma->0) =       -6.73350940


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3919     alpha+bet : -0.0552

 val. band max:      -10.0742210934   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1731029956   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9011180978
 Fermi energy:        -9.9976804642

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1731      0.00000
      3       0.2109      0.00000
      4       0.9294      0.00000
      5       0.9313      0.00000
      6       1.3407      0.00000
      7       1.3740      0.00000
      8       1.3855      0.00000
      9       1.8731      0.00000
     10       2.2412      0.00000
     11       2.2633      0.00000
     12       2.6980      0.00000
     13       2.7012      0.00000
     14       2.7318      0.00000
     15       2.8392      0.00000
     16       2.8622      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.003
 -4.033  -6.864   0.001   0.014  -0.005
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.327  -0.005
 -0.003  -0.005  -0.000  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.018  -0.300   0.116
 -0.406   0.059   0.003   0.044  -0.017
 -0.018   0.003   0.000   0.002  -0.001
 -0.300   0.044   0.002   0.032  -0.012
  0.116  -0.017  -0.001  -0.012   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1476: real time      0.1476
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0142: real time      0.0142
    STRESS:  cpu time      0.0891: real time      0.0892
    FORHAR:  cpu time      0.0125: real time      0.0125
    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      -0.40325    -2.67757    12.92864    -0.35897     0.93059    -6.00546
  Hartree     8.36292     8.06080    10.13419    -0.04678     0.12128    -0.78265
  E(xc)      -5.81787    -5.84623    -5.65168    -0.00450     0.01167    -0.07532
  Local     -16.70117   -14.96272   -26.89183     0.27270    -0.70696     4.56227
  n-local    -5.17848    -5.07798    -5.76715     0.01593    -0.04134     0.26678
  augment     0.25264     0.25914     0.21465     0.00103    -0.00267     0.01725
  Kinetic    19.29680    20.20527    13.97070     0.14421    -0.37391     2.41304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17867    -0.02953    -1.05275     0.02362    -0.06135     0.39591
  in kB      -0.28626    -0.04731    -1.68669     0.03785    -0.09829     0.63431
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.265      -0.047      -1.683       0.034      -0.100       0.643

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.701E+01 -.109E+01 -.182E+02   -.807E+01 0.125E+01 0.209E+02   0.159E+01 -.246E+00 -.412E+01   -.140E-04 0.260E-05 -.114E-05
   -.701E+01 0.109E+01 0.182E+02   0.807E+01 -.125E+01 -.209E+02   -.159E+01 0.246E+00 0.412E+01   0.140E-04 -.260E-05 0.114E-05
 -----------------------------------------------------------------------------------------------
   0.684E-13 0.521E-12 -.200E-11   0.000E+00 0.000E+00 0.000E+00   -.465E-11 -.977E-11 -.147E-11   0.199E-12 -.686E-12 0.171E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.85627      5.02227      5.37262         0.529918     -0.082188     -1.374081
      5.14373      4.97773      4.62738        -0.529918      0.082188      1.374081
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350940 eV

  energy  without entropy=       -6.73350940  energy(sigma->0) =       -6.73350940
 d Force =-0.7018132E-06[-0.717E-04, 0.703E-04]  d Energy =-0.1273392E-05 0.572E-06
 d Force =-0.5073243E-05[ 0.108E-02,-0.109E-02]  d Ewald  =-0.5073529E-05 0.286E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733509  see above
  kinetic energy EKIN   =         0.009007
  kin. lattice  EKIN_LAT=         0.000000  (temperature  104.52 K)
  nose potential ES     =        -0.050690
  nose kinetic   EPS    =         0.043040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732152 eV

  maximum distance moved by ions :      0.49E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1001: real time      0.1001
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      1.8603: real time      1.8623


--------------------------------------- Ionic step      190  -------------------------------------------




--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0696
    SETDIJ:  cpu time      0.0474: 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      0.1087: real time      0.1087
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3497: real time      0.3500

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8964496E-05  (-0.1060326E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394096 magnetization 

 Broyden mixing:
  rms(total) = 0.11207E-02    rms(broyden)= 0.11136E-02
  rms(prec ) = 0.12795E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782304
  -Hartree energ DENC   =       -26.55792245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633868
  PAW double counting   =        20.27877804      -20.32376385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843947
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349957 eV

  energy without entropy =       -6.73349957  energy(sigma->0) =       -6.73349957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1106: real time      0.1107
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3348: real time      0.3350

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4344409E-05  (-0.2638743E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.75115E-03    rms(broyden)= 0.75034E-03
  rms(prec ) = 0.86856E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8148
  2.8148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782304
  -Hartree energ DENC   =       -26.55779048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631704
  PAW double counting   =        20.27925119      -20.32423585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855529
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350392 eV

  energy without entropy =       -6.73350392  energy(sigma->0) =       -6.73350392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    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      0.1099: real time      0.1101
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3324: real time      0.3326

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2852734E-05  (-0.1996356E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.66209E-04    rms(broyden)= 0.65560E-04
  rms(prec ) = 0.11256E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8569
  1.0156  2.6982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782304
  -Hartree energ DENC   =       -26.55793928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633890
  PAW double counting   =        20.28001559      -20.32500167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842977
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350677 eV

  energy without entropy =       -6.73350677  energy(sigma->0) =       -6.73350677


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1085: real time      0.1085
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3314: real time      0.3315

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1039963E-05  (-0.1639972E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.39575E-04    rms(broyden)= 0.39525E-04
  rms(prec ) = 0.84830E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2126
  1.0108  3.1393  2.4877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782304
  -Hartree energ DENC   =       -26.55792838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633673
  PAW double counting   =        20.27990072      -20.32488668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843967
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350781 eV

  energy without entropy =       -6.73350781  energy(sigma->0) =       -6.73350781


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1074: real time      0.1075
    MIXING:  cpu time      0.0981: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3304: real time      0.3306

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2232816E-05  (-0.9189751E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.10858E-04    rms(broyden)= 0.10849E-04
  rms(prec ) = 0.32742E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0915
  3.4182  2.6767  0.9991  1.2719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782304
  -Hartree energ DENC   =       -26.55791384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633338
  PAW double counting   =        20.27969814      -20.32468395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845325
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351004 eV

  energy without entropy =       -6.73351004  energy(sigma->0) =       -6.73351004


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1095: real time      0.1095
    MIXING:  cpu time      0.0991: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3333: real time      0.3334

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1534388E-05  (-0.3766171E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.99399E-05    rms(broyden)= 0.99396E-05
  rms(prec ) = 0.19967E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4275
  4.6118  2.9725  2.5735  1.0120  0.9678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782304
  -Hartree energ DENC   =       -26.55790839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633175
  PAW double counting   =        20.27970014      -20.32468594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845860
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351158 eV

  energy without entropy =       -6.73351158  energy(sigma->0) =       -6.73351158


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0517
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0316: real time      0.0317
       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) :-0.9331790E-06  (-0.2413721E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782304
  -Hartree energ DENC   =       -26.55790517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633081
  PAW double counting   =        20.27976102      -20.32474688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846177
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351251 eV

  energy without entropy =       -6.73351251  energy(sigma->0) =       -6.73351251


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3896     alpha+bet : -0.0552

 val. band max:      -10.0742308830   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1706422266   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9035886564
 Fermi energy:        -9.9976842181

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1706      0.00000
      3       0.2087      0.00000
      4       0.9315      0.00000
      5       0.9348      0.00000
      6       1.3508      0.00000
      7       1.3697      0.00000
      8       1.3885      0.00000
      9       1.8660      0.00000
     10       2.2504      0.00000
     11       2.2693      0.00000
     12       2.6973      0.00000
     13       2.7005      0.00000
     14       2.7337      0.00000
     15       2.8438      0.00000
     16       2.8632      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.003
 -4.033  -6.864   0.001   0.014  -0.005
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.327  -0.005
 -0.003  -0.005  -0.000  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.017  -0.302   0.112
 -0.406   0.059   0.003   0.044  -0.016
 -0.017   0.003   0.000   0.002  -0.001
 -0.302   0.044   0.002   0.033  -0.012
  0.112  -0.016  -0.001  -0.012   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1464: real time      0.1464
    FORLOC:  cpu time      0.0127: real time      0.0127
    FORNL :  cpu time      0.0140: real time      0.0140
    STRESS:  cpu time      0.0903: real time      0.0903
    FORHAR:  cpu time      0.0125: real time      0.0125
    MIXING:  cpu time      0.1068: real time      0.1068
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.54853    -2.68106    13.07741    -0.33657     0.90532    -5.84280
  Hartree     8.34365     8.06033    10.15391    -0.04387     0.11799    -0.76149
  E(xc)      -5.81968    -5.84626    -5.64981    -0.00422     0.01135    -0.07327
  Local     -16.59016   -14.96004   -27.00551     0.25569    -0.68777     4.43874
  n-local    -5.17207    -5.07782    -5.77372     0.01494    -0.04022     0.25955
  augment     0.25307     0.25915     0.21421     0.00097    -0.00260     0.01678
  Kinetic    19.35472    20.20666    13.91137     0.13523    -0.36378     2.34780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16926    -0.02931    -1.06239     0.02217    -0.05970     0.38532
  in kB      -0.27118    -0.04696    -1.70213     0.03552    -0.09565     0.61735
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.244      -0.046      -1.698       0.031      -0.097       0.628

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.679E+01 -.105E+01 -.183E+02   -.781E+01 0.121E+01 0.210E+02   0.154E+01 -.238E+00 -.414E+01   -.317E-06 0.181E-06 0.874E-06
   -.679E+01 0.105E+01 0.183E+02   0.781E+01 -.121E+01 -.210E+02   -.154E+01 0.238E+00 0.414E+01   0.317E-06 -.181E-06 -.874E-06
 -----------------------------------------------------------------------------------------------
   -.206E-12 0.555E-14 0.107E-11   0.000E+00 0.000E+00 0.000E+00   0.544E-11 0.556E-11 0.665E-11   0.204E-12 -.270E-14 -.856E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86082      5.02156      5.37439         0.513135     -0.079577     -1.380611
      5.13918      4.97844      4.62561        -0.513135      0.079577      1.380611
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351251 eV

  energy  without entropy=       -6.73351251  energy(sigma->0) =       -6.73351251
 d Force =-0.8317256E-06[-0.906E-04, 0.889E-04]  d Energy = 0.3106797E-05-0.394E-05
 d Force =-0.5677378E-05[ 0.136E-02,-0.137E-02]  d Ewald  =-0.5677783E-05 0.405E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1512: real time      0.1513


--------------------------------------------------------------------------------------------------------


           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  =        -6.733513  see above
  kinetic energy EKIN   =         0.011445
  kin. lattice  EKIN_LAT=         0.000000  (temperature  132.81 K)
  nose potential ES     =        -0.056870
  nose kinetic   EPS    =         0.046808
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732130 eV

  maximum distance moved by ions :      0.56E-03

      MLFF:  cpu time      0.0005: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.403 BETA=-1.432
    WAVPRE:  cpu time      0.1139: real time      0.1140
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time      2.8837: real time      2.8867


--------------------------------------- Ionic step      191  -------------------------------------------




--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0701: real time      0.0702
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0315: real time      0.0315
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1108: real time      0.1119
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3589: real time      0.3600

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9888045E-05  (-0.1429447E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.25306E-04    rms(broyden)= 0.25267E-04
  rms(prec ) = 0.74182E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782941
  -Hartree energ DENC   =       -26.55785625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633090
  PAW double counting   =        20.28069748      -20.32568328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850637
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350169 eV

  energy without entropy =       -6.73350169  energy(sigma->0) =       -6.73350169


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1030
    MIXING:  cpu time      0.0977: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2058705E-05  (-0.2743231E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.19113E-04    rms(broyden)= 0.19110E-04
  rms(prec ) = 0.62498E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7219
  2.7219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782941
  -Hartree energ DENC   =       -26.55789073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633452
  PAW double counting   =        20.28072310      -20.32570900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847747
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350375 eV

  energy without entropy =       -6.73350375  energy(sigma->0) =       -6.73350375


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3278: real time      0.3279

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6149723E-05  (-0.2632039E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.88222E-05    rms(broyden)= 0.88221E-05
  rms(prec ) = 0.24719E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5523
  1.3550  3.7495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782941
  -Hartree energ DENC   =       -26.55793943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633679
  PAW double counting   =        20.28068994      -20.32567587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843717
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350990 eV

  energy without entropy =       -6.73350990  energy(sigma->0) =       -6.73350990


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0312: real time      0.0312
       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      0.3339: real time      0.3340

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1062382E-05  (-0.2263995E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.62624E-05    rms(broyden)= 0.62624E-05
  rms(prec ) = 0.14456E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3222
  6.1012  1.0002  2.8653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782941
  -Hartree energ DENC   =       -26.55792530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633365
  PAW double counting   =        20.28066696      -20.32565281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844930
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351096 eV

  energy without entropy =       -6.73351096  energy(sigma->0) =       -6.73351096


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0312: real time      0.0312
       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) :-0.6306353E-06  (-0.1830468E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782941
  -Hartree energ DENC   =       -26.55789218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632841
  PAW double counting   =        20.28065682      -20.32564258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847790
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351159 eV

  energy without entropy =       -6.73351159  energy(sigma->0) =       -6.73351159


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3896     alpha+bet : -0.0552

 val. band max:      -10.0742389504   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699421889   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9042967615
 Fermi energy:        -9.9976053792

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1699      0.00000
      3       0.2103      0.00000
      4       0.9318      0.00000
      5       0.9329      0.00000
      6       1.3331      0.00000
      7       1.3795      0.00000
      8       1.3955      0.00000
      9       1.8536      0.00000
     10       2.2708      0.00000
     11       2.2720      0.00000
     12       2.6991      0.00000
     13       2.7004      0.00000
     14       2.7338      0.00000
     15       2.8269      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
 -2.341  -4.033   0.000   0.007  -0.002
 -4.033  -6.864   0.001   0.014  -0.005
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.327  -0.005
 -0.002  -0.005  -0.000  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.017  -0.303   0.108
 -0.406   0.059   0.002   0.044  -0.016
 -0.017   0.002   0.000   0.002  -0.001
 -0.303   0.044   0.002   0.033  -0.012
  0.108  -0.016  -0.001  -0.012   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1347: real time      0.1347
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0138: real time      0.0138
    STRESS:  cpu time      0.0860: real time      0.0860
    FORHAR:  cpu time      0.0123: real time      0.0123
    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      -0.70783    -2.68489    13.24055    -0.31200     0.87609    -5.65473
  Hartree     8.32249     8.05983    10.17559    -0.04067     0.11418    -0.73697
  E(xc)      -5.82167    -5.84631    -5.64778    -0.00391     0.01099    -0.07091
  Local     -16.46840   -14.95712   -27.13021     0.23702    -0.66556     4.29586
  n-local    -5.16504    -5.07766    -5.78093     0.01385    -0.03892     0.25120
  augment     0.25354     0.25915     0.21374     0.00090    -0.00252     0.01624
  Kinetic    19.41836    20.20819    13.84620     0.12535    -0.35203     2.27222
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15880    -0.02906    -1.07309     0.02055    -0.05778     0.37290
  in kB      -0.25442    -0.04656    -1.71928     0.03293    -0.09257     0.59746
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.219      -0.046      -1.714       0.027      -0.095       0.611

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.653E+01 -.101E+01 -.183E+02   -.752E+01 0.117E+01 0.211E+02   0.148E+01 -.230E+00 -.416E+01   -.560E-06 -.308E-07 0.104E-05
   -.653E+01 0.101E+01 0.183E+02   0.752E+01 -.117E+01 -.211E+02   -.148E+01 0.230E+00 0.416E+01   0.560E-06 0.308E-07 -.104E-05
 -----------------------------------------------------------------------------------------------
   0.172E-11 -.122E-12 -.533E-11   0.000E+00 0.000E+00 0.000E+00   0.226E-11 -.218E-11 0.712E-11   -.142E-11 -.599E-13 0.503E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86599      5.02076      5.37631         0.494066     -0.076612     -1.387743
      5.13401      4.97924      4.62369        -0.494066      0.076612      1.387743
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351159 eV

  energy  without entropy=       -6.73351159  energy(sigma->0) =       -6.73351159
 d Force =-0.1049623E-05[-0.116E-03, 0.114E-03]  d Energy =-0.9197789E-06-0.130E-06
 d Force =-0.6365271E-05[ 0.174E-02,-0.175E-02]  d Ewald  =-0.6365852E-05 0.581E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733512  see above
  kinetic energy EKIN   =         0.014676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  170.31 K)
  nose potential ES     =        -0.063286
  nose kinetic   EPS    =         0.050026
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732095 eV

  maximum distance moved by ions :      0.63E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.419 BETA=-1.452
    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      2.1470: real time      2.1499


--------------------------------------- Ionic step      192  -------------------------------------------




--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0311: real time      0.0311
       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      0.3491: real time      0.3492

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5783173E-05  (-0.5179056E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.16813E-04    rms(broyden)= 0.16799E-04
  rms(prec ) = 0.44223E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783654
  -Hartree energ DENC   =       -26.55794396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633844
  PAW double counting   =        20.28163695      -20.32662297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843660
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350518 eV

  energy without entropy =       -6.73350518  energy(sigma->0) =       -6.73350518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    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      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1037
    MIXING:  cpu time      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3272: real time      0.3275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1178151E-05  (-0.9387993E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.11734E-04    rms(broyden)= 0.11733E-04
  rms(prec ) = 0.35913E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0925
  1.0925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783654
  -Hartree energ DENC   =       -26.55788227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632866
  PAW double counting   =        20.28152270      -20.32650840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849001
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350635 eV

  energy without entropy =       -6.73350635  energy(sigma->0) =       -6.73350635


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0313: real time      0.0314
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3327: real time      0.3328

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1735564E-05  (-0.1881524E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.69993E-05    rms(broyden)= 0.69992E-05
  rms(prec ) = 0.24550E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2561
  0.9882  3.5241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783654
  -Hartree energ DENC   =       -26.55790641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633135
  PAW double counting   =        20.28157514      -20.32656095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847020
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350809 eV

  energy without entropy =       -6.73350809  energy(sigma->0) =       -6.73350809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0313: real time      0.0313
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3326: real time      0.3327

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1936873E-05  (-0.6264116E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.43663E-05    rms(broyden)= 0.43662E-05
  rms(prec ) = 0.92100E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7765
  4.8454  1.0209  2.4632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783654
  -Hartree energ DENC   =       -26.55793509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633473
  PAW double counting   =        20.28162249      -20.32660844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844669
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351003 eV

  energy without entropy =       -6.73351003  energy(sigma->0) =       -6.73351003


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3014993E-06  (-0.6555361E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783654
  -Hartree energ DENC   =       -26.55789854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632902
  PAW double counting   =        20.28154163      -20.32652739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847802
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351033 eV

  energy without entropy =       -6.73351033  energy(sigma->0) =       -6.73351033


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3877     alpha+bet : -0.0552

 val. band max:      -10.0742390087   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689675182   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9052714905
 Fermi energy:        -9.9976820945

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1690      0.00000
      3       0.2085      0.00000
      4       0.9323      0.00000
      5       0.9367      0.00000
      6       1.3542      0.00000
      7       1.3693      0.00000
      8       1.3907      0.00000
      9       1.8620      0.00000
     10       2.2595      0.00000
     11       2.2731      0.00000
     12       2.6945      0.00000
     13       2.7012      0.00000
     14       2.7394      0.00000
     15       2.8453      0.00000
     16       2.8650      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.002
 -4.033  -6.864   0.001   0.014  -0.005
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.327  -0.005
 -0.002  -0.005  -0.000  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.016  -0.305   0.103
 -0.406   0.059   0.002   0.044  -0.015
 -0.016   0.002   0.000   0.002  -0.001
 -0.305   0.044   0.002   0.033  -0.011
  0.103  -0.015  -0.001  -0.011   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0139: real time      0.0139
    STRESS:  cpu time      0.0863: real time      0.0863
    FORHAR:  cpu time      0.0123: real time      0.0123
    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      -0.88217    -2.68909    13.41910    -0.28511     0.84210    -5.43604
  Hartree     8.29932     8.05927    10.19931    -0.03716     0.10975    -0.70848
  E(xc)      -5.82384    -5.84636    -5.64555    -0.00357     0.01056    -0.06817
  Local     -16.33513   -14.95391   -27.26669     0.21659    -0.63974     4.12972
  n-local    -5.15734    -5.07748    -5.78882     0.01265    -0.03741     0.24149
  augment     0.25406     0.25916     0.21323     0.00082    -0.00242     0.01562
  Kinetic    19.48801    20.20987    13.77487     0.11455    -0.33837     2.18435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14736    -0.02880    -1.08481     0.01878    -0.05554     0.35850
  in kB      -0.23609    -0.04614    -1.73805     0.03009    -0.08899     0.57438
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.66 kB
  Total+kin.    -0.190      -0.045      -1.732       0.023      -0.092       0.591

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.625E+01 -.968E+00 -.185E+02   -.719E+01 0.111E+01 0.212E+02   0.142E+01 -.219E+00 -.418E+01   -.101E-05 0.243E-06 0.217E-05
   -.625E+01 0.968E+00 0.185E+02   0.719E+01 -.111E+01 -.212E+02   -.142E+01 0.219E+00 0.418E+01   0.101E-05 -.243E-06 -.217E-05
 -----------------------------------------------------------------------------------------------
   -.209E-11 0.258E-12 0.622E-11   0.000E+00 0.000E+00 0.000E+00   -.780E-11 0.107E-11 0.297E-11   0.210E-11 -.247E-12 -.657E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87189      5.01985      5.37841         0.472303     -0.073228     -1.395494
      5.12811      4.98015      4.62159        -0.472303      0.073228      1.395494
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351033 eV

  energy  without entropy=       -6.73351033  energy(sigma->0) =       -6.73351033
 d Force =-0.1439851E-05[-0.149E-03, 0.146E-03]  d Energy =-0.1261721E-05-0.178E-06
 d Force =-0.7134644E-05[ 0.224E-02,-0.225E-02]  d Ewald  =-0.7135481E-05 0.837E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1374: real time      0.1374


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733510  see above
  kinetic energy EKIN   =         0.018952
  kin. lattice  EKIN_LAT=         0.000000  (temperature  219.93 K)
  nose potential ES     =        -0.069885
  nose kinetic   EPS    =         0.052392
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732052 eV

  maximum distance moved by ions :      0.72E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.431 BETA=-1.467
    WAVPRE:  cpu time      0.0833: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.1371: real time      2.1393


--------------------------------------- Ionic step      193  -------------------------------------------




--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0311: real time      0.0311
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3477: real time      0.3478

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3314292E-05  (-0.4502427E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.12033E-04    rms(broyden)= 0.11965E-04
  rms(prec ) = 0.23825E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784452
  -Hartree energ DENC   =       -26.55786051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632409
  PAW double counting   =        20.28210429      -20.32708970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851582
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350671 eV

  energy without entropy =       -6.73350671  energy(sigma->0) =       -6.73350671


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0485: real time      0.0487
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3869657E-06  (-0.1360369E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784452
  -Hartree energ DENC   =       -26.55793366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633481
  PAW double counting   =        20.28225913      -20.32724497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845335
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350710 eV

  energy without entropy =       -6.73350710  energy(sigma->0) =       -6.73350710


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3946     alpha+bet : -0.0552

 val. band max:      -10.0742266763   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1749346940   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8992919823
 Fermi energy:        -9.9977208368

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1749      0.00000
      3       0.2064      0.00000
      4       0.9307      0.00000
      5       0.9414      0.00000
      6       1.3495      0.00000
      7       1.3574      0.00000
      8       1.3826      0.00000
      9       1.8439      0.00000
     10       2.2526      0.00000
     11       2.2639      0.00000
     12       2.6792      0.00000
     13       2.7000      0.00000
     14       2.7502      0.00000
     15       2.8303      0.00000
     16       2.8563      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.002
 -4.033  -6.864   0.001   0.014  -0.005
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.326  -0.005
 -0.002  -0.005  -0.000  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.015  -0.307   0.098
 -0.406   0.059   0.002   0.045  -0.014
 -0.015   0.002   0.000   0.002  -0.001
 -0.307   0.045   0.002   0.034  -0.011
  0.098  -0.014  -0.001  -0.011   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0138: real time      0.0138
    STRESS:  cpu time      0.0866: real time      0.0866
    FORHAR:  cpu time      0.0121: real time      0.0121
    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      -1.07210    -2.69366    13.61360    -0.25582     0.80238    -5.18057
  Hartree     8.27409     8.05866    10.22515    -0.03334     0.10458    -0.67518
  E(xc)      -5.82621    -5.84642    -5.64314    -0.00321     0.01006    -0.06497
  Local     -16.18996   -14.95042   -27.41536     0.19434    -0.60957     3.93565
  n-local    -5.14896    -5.07728    -5.79741     0.01135    -0.03565     0.23014
  augment     0.25460     0.25918     0.21266     0.00073    -0.00231     0.01489
  Kinetic    19.56389    20.21170    13.69718     0.10279    -0.32242     2.08172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13490    -0.02850    -1.09758     0.01684    -0.05293     0.34168
  in kB      -0.21613    -0.04567    -1.75852     0.02698    -0.08480     0.54743
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.156      -0.044      -1.752       0.018      -0.088       0.568

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.592E+01 -.917E+00 -.186E+02   -.681E+01 0.106E+01 0.214E+02   0.134E+01 -.208E+00 -.421E+01   0.910E-06 0.196E-06 0.222E-05
   -.592E+01 0.917E+00 0.186E+02   0.681E+01 -.106E+01 -.214E+02   -.134E+01 0.208E+00 0.421E+01   -.910E-06 -.196E-06 -.222E-05
 -----------------------------------------------------------------------------------------------
   0.105E-12 -.157E-13 -.810E-12   0.000E+00 0.000E+00 0.000E+00   0.227E-11 0.568E-13 -.664E-11   -.390E-12 0.925E-13 0.359E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87864      5.01880      5.38068         0.447403     -0.069360     -1.403903
      5.12136      4.98120      4.61932        -0.447403      0.069360      1.403903
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350710 eV

  energy  without entropy=       -6.73350710  energy(sigma->0) =       -6.73350710
 d Force =-0.1952726E-05[-0.193E-03, 0.189E-03]  d Energy =-0.3228825E-05 0.128E-05
 d Force =-0.7971752E-05[ 0.290E-02,-0.292E-02]  d Ewald  =-0.7972968E-05 0.122E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1374


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733507  see above
  kinetic energy EKIN   =         0.024579
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.22 K)
  nose potential ES     =        -0.076596
  nose kinetic   EPS    =         0.053527
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731998 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.437 BETA=-1.477
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1414: real time      1.1432


--------------------------------------- Ionic step      194  -------------------------------------------




--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0312: real time      0.0312
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3509: real time      0.3510

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4707676E-05  (-0.4553258E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.11591E-04    rms(broyden)= 0.11396E-04
  rms(prec ) = 0.35610E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785337
  -Hartree energ DENC   =       -26.55801239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634806
  PAW double counting   =        20.28267579      -20.32766199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839128
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350200 eV

  energy without entropy =       -6.73350200  energy(sigma->0) =       -6.73350200


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    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      0.0270
       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) :-0.7537971E-06  (-0.2516703E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785337
  -Hartree energ DENC   =       -26.55801243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634742
  PAW double counting   =        20.28267652      -20.32766272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839134
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350276 eV

  energy without entropy =       -6.73350276  energy(sigma->0) =       -6.73350276


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3990     alpha+bet : -0.0552

 val. band max:      -10.0741956683   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1790488068   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8951468615
 Fermi energy:        -9.9977160862

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1790      0.00000
      3       0.2053      0.00000
      4       0.9291      0.00000
      5       0.9417      0.00000
      6       1.3446      0.00000
      7       1.3524      0.00000
      8       1.3784      0.00000
      9       1.8379      0.00000
     10       2.2451      0.00000
     11       2.2581      0.00000
     12       2.6729      0.00000
     13       2.6980      0.00000
     14       2.7513      0.00000
     15       2.8236      0.00000
     16       2.8519      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.002
 -4.033  -6.864   0.001   0.014  -0.004
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.326  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.014  -0.309   0.092
 -0.406   0.059   0.002   0.045  -0.013
 -0.014   0.002   0.000   0.002  -0.000
 -0.309   0.045   0.002   0.034  -0.010
  0.092  -0.013  -0.000  -0.010   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1345: real time      0.1347
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0137: real time      0.0137
    STRESS:  cpu time      0.0851: real time      0.0851
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0976: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.27723    -2.69859    13.82367    -0.22418     0.75585    -4.88128
  Hartree     8.24683     8.05800    10.25305    -0.02922     0.09851    -0.63618
  E(xc)      -5.82878    -5.84650    -5.64053    -0.00281     0.00948    -0.06121
  Local     -16.03316   -14.94665   -27.57592     0.17031    -0.57422     3.70829
  n-local    -5.13989    -5.07706    -5.80668     0.00995    -0.03358     0.21685
  augment     0.25516     0.25920     0.21204     0.00064    -0.00217     0.01403
  Kinetic    19.64581    20.21364    13.61324     0.09008    -0.30372     1.96147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12151    -0.02822    -1.11140     0.01476    -0.04986     0.32195
  in kB      -0.19468    -0.04521    -1.78066     0.02364    -0.07988     0.51583
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.115      -0.043      -1.773       0.011      -0.084       0.541

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.554E+01 -.858E+00 -.187E+02   -.638E+01 0.988E+00 0.215E+02   0.126E+01 -.195E+00 -.424E+01   0.497E-05 -.227E-06 -.139E-04
   -.554E+01 0.858E+00 0.187E+02   0.638E+01 -.988E+00 -.215E+02   -.126E+01 0.195E+00 0.424E+01   -.497E-05 0.227E-06 0.139E-04
 -----------------------------------------------------------------------------------------------
   0.280E-11 -.442E-13 -.974E-11   0.000E+00 0.000E+00 0.000E+00   0.328E-11 0.233E-11 -.215E-11   -.296E-11 0.215E-12 0.690E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88638      5.01759      5.38312         0.418839     -0.064932     -1.412906
      5.11362      4.98241      4.61688        -0.418839      0.064932      1.412906
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350276 eV

  energy  without entropy=       -6.73350276  energy(sigma->0) =       -6.73350276
 d Force =-0.2603113E-05[-0.251E-03, 0.246E-03]  d Energy =-0.4340845E-05 0.174E-05
 d Force =-0.8843770E-05[ 0.377E-02,-0.379E-02]  d Ewald  =-0.8855357E-05 0.116E-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  =        -6.733503  see above
  kinetic energy EKIN   =         0.031895
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.13 K)
  nose potential ES     =        -0.083327
  nose kinetic   EPS    =         0.052996
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731938 eV

  maximum distance moved by ions :      0.93E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.436 BETA=-1.478
    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      1.1408: real time      1.1425


--------------------------------------- Ionic step      195  -------------------------------------------




--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0681
    SETDIJ:  cpu time      0.0486: real time      0.0489
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3482: real time      0.3486

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1359907E-05  (-0.5461658E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.77489E-05    rms(broyden)= 0.71701E-05
  rms(prec ) = 0.22030E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786306
  -Hartree energ DENC   =       -26.55784289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632049
  PAW double counting   =        20.28211647      -20.32710186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854234
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350064 eV

  energy without entropy =       -6.73350064  energy(sigma->0) =       -6.73350064


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2711321E-06  (-0.1444953E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786306
  -Hartree energ DENC   =       -26.55784836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632122
  PAW double counting   =        20.28214116      -20.32712666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853776
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350092 eV

  energy without entropy =       -6.73350092  energy(sigma->0) =       -6.73350092


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.3936     alpha+bet : -0.0552

 val. band max:      -10.0742688818   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1744113321   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8998575497
 Fermi energy:        -9.9977504932

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1744      0.00000
      3       0.2079      0.00000
      4       0.9306      0.00000
      5       0.9361      0.00000
      6       1.3461      0.00000
      7       1.3635      0.00000
      8       1.3847      0.00000
      9       1.8553      0.00000
     10       2.2484      0.00000
     11       2.2642      0.00000
     12       2.6914      0.00000
     13       2.6990      0.00000
     14       2.7384      0.00000
     15       2.8353      0.00000
     16       2.8584      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.002
 -4.033  -6.864   0.001   0.014  -0.004
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.014   0.001  -0.326  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.013  -0.311   0.084
 -0.406   0.059   0.002   0.045  -0.012
 -0.013   0.002   0.000   0.001  -0.000
 -0.311   0.045   0.001   0.035  -0.009
  0.084  -0.012  -0.000  -0.009   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1353: real time      0.1353
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0974: 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      -1.49575    -2.70385    14.04746    -0.19048     0.70131    -4.53048
  Hartree     8.21781     8.05731    10.28280    -0.02483     0.09140    -0.59045
  E(xc)      -5.83148    -5.84654    -5.63771    -0.00239     0.00879    -0.05681
  Local     -15.86613   -14.94265   -27.74701     0.14470    -0.53278     3.44178
  n-local    -5.13025    -5.07684    -5.81658     0.00845    -0.03116     0.20127
  augment     0.25576     0.25923     0.21138     0.00055    -0.00201     0.01303
  Kinetic    19.73315    20.21578    13.52386     0.07653    -0.28180     1.82048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10714    -0.02781    -1.12606     0.01254    -0.04625     0.29881
  in kB      -0.17166    -0.04455    -1.80415     0.02009    -0.07410     0.47875
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.63 kB
  Total+kin.    -0.067      -0.042      -1.795       0.004      -0.079       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
 -----------------------------------------------------------------------------------------------
   0.511E+01 -.791E+00 -.188E+02   -.588E+01 0.910E+00 0.216E+02   0.116E+01 -.179E+00 -.426E+01   -.547E-05 0.107E-05 0.210E-04
   -.511E+01 0.791E+00 0.188E+02   0.588E+01 -.910E+00 -.216E+02   -.116E+01 0.179E+00 0.426E+01   0.547E-05 -.107E-05 -.210E-04
 -----------------------------------------------------------------------------------------------
   -.412E-11 0.161E-12 0.143E-10   0.000E+00 0.000E+00 0.000E+00   0.176E-11 0.326E-11 0.317E-11   0.331E-11 -.542E-13 -.102E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89525      5.01622      5.38570         0.386133     -0.059865     -1.422499
      5.10475      4.98378      4.61430        -0.386133      0.059865      1.422499
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350092 eV

  energy  without entropy=       -6.73350092  energy(sigma->0) =       -6.73350092
 d Force =-0.3302976E-05[-0.325E-03, 0.319E-03]  d Energy =-0.1842572E-05-0.146E-05
 d Force =-0.9688193E-05[ 0.489E-02,-0.491E-02]  d Ewald  =-0.9690691E-05 0.250E-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  =        -6.733501  see above
  kinetic energy EKIN   =         0.041220
  kin. lattice  EKIN_LAT=         0.000000  (temperature  478.33 K)
  nose potential ES     =        -0.089955
  nose kinetic   EPS    =         0.050349
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731888 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.425 BETA=-1.470
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1365: real time      1.1384


--------------------------------------- Ionic step      196  -------------------------------------------




--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: 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      0.1044: real time      0.1044
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3488: real time      0.3489

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4118531E-05  (-0.5364184E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.14777E-04    rms(broyden)= 0.14146E-04
  rms(prec ) = 0.25480E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787348
  -Hartree energ DENC   =       -26.55789988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632990
  PAW double counting   =        20.28114720      -20.32613347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850019
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349653 eV

  energy without entropy =       -6.73349653  energy(sigma->0) =       -6.73349653


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    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) :-0.5954952E-06  (-0.4402473E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787348
  -Hartree energ DENC   =       -26.55784459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632131
  PAW double counting   =        20.28098851      -20.32597433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854793
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349712 eV

  energy without entropy =       -6.73349712  energy(sigma->0) =       -6.73349712


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3943     alpha+bet : -0.0552

 val. band max:      -10.0742739673   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1737980445   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9004759227
 Fermi energy:        -9.9976204234

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1738      0.00000
      3       0.2120      0.00000
      4       0.9246      0.00000
      5       0.9309      0.00000
      6       1.3161      0.00000
      7       1.3816      0.00000
      8       1.3967      0.00000
      9       1.8549      0.00000
     10       2.2604      0.00000
     11       2.2639      0.00000
     12       2.6945      0.00000
     13       2.6969      0.00000
     14       2.7333      0.00000
     15       2.8115      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
 -2.341  -4.033   0.000   0.007  -0.002
 -4.033  -6.864   0.001   0.015  -0.004
  0.000   0.001  -0.341   0.001  -0.000
  0.007   0.015   0.001  -0.326  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.012  -0.313   0.076
 -0.406   0.059   0.002   0.046  -0.011
 -0.012   0.002   0.000   0.001  -0.000
 -0.313   0.046   0.001   0.035  -0.009
  0.076  -0.011  -0.000  -0.009   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0117
    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      -1.72375    -2.70933    14.28095    -0.15532     0.63754    -4.12036
  Hartree     8.18752     8.05658    10.31381    -0.02024     0.08309    -0.53700
  E(xc)      -5.83432    -5.84661    -5.63480    -0.00195     0.00800    -0.05167
  Local     -15.69185   -14.93846   -27.92549     0.11799    -0.48433     3.13021
  n-local    -5.12018    -5.07660    -5.82689     0.00689    -0.02832     0.18305
  augment     0.25639     0.25925     0.21070     0.00045    -0.00182     0.01184
  Kinetic    19.82422    20.21797    13.43059     0.06240    -0.25617     1.65565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09222    -0.02746    -1.14139     0.01022    -0.04203     0.27173
  in kB      -0.14775    -0.04399    -1.82871     0.01637    -0.06734     0.43536
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -0.62 kB
  Total+kin.    -0.011      -0.041      -1.819      -0.005      -0.073       0.471

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.461E+01 -.714E+00 -.189E+02   -.531E+01 0.822E+00 0.218E+02   0.105E+01 -.162E+00 -.429E+01   0.128E-05 -.462E-06 0.914E-05
   -.461E+01 0.714E+00 0.189E+02   0.531E+01 -.822E+00 -.218E+02   -.105E+01 0.162E+00 0.429E+01   -.128E-05 0.462E-06 -.914E-05
 -----------------------------------------------------------------------------------------------
   0.417E-11 -.982E-12 -.170E-10   0.000E+00 0.000E+00 0.000E+00   0.819E-11 -.108E-12 0.188E-11   -.345E-11 0.536E-12 0.129E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90539      5.01464      5.38837         0.348814     -0.054074     -1.432391
      5.09461      4.98536      4.61163        -0.348814      0.054074      1.432391
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349712 eV

  energy  without entropy=       -6.73349712  energy(sigma->0) =       -6.73349712
 d Force =-0.3157104E-05[-0.417E-03, 0.411E-03]  d Energy =-0.3794168E-05 0.637E-06
 d Force =-0.1040182E-04[ 0.630E-02,-0.632E-02]  d Ewald  =-0.1041514E-04 0.133E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733497  see above
  kinetic energy EKIN   =         0.052735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  611.96 K)
  nose potential ES     =        -0.096329
  nose kinetic   EPS    =         0.045232
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731858 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.402 BETA=-1.448
    WAVPRE:  cpu time      0.0837: real time      0.0837
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1444: real time      1.1458


--------------------------------------- Ionic step      197  -------------------------------------------




--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3496: real time      0.3497

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7578018E-05  (-0.5296178E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394103 magnetization 

 Broyden mixing:
  rms(total) = 0.28253E-04    rms(broyden)= 0.27504E-04
  rms(prec ) = 0.61059E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788431
  -Hartree energ DENC   =       -26.55779072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631924
  PAW double counting   =        20.27839337      -20.32337900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14860257
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348895 eV

  energy without entropy =       -6.73348895  energy(sigma->0) =       -6.73348895


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1604181E-05  (-0.2369933E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.20415E-04    rms(broyden)= 0.20366E-04
  rms(prec ) = 0.51045E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8672
  0.8672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788431
  -Hartree energ DENC   =       -26.55772272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630760
  PAW double counting   =        20.27825637      -20.32324155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14866099
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349055 eV

  energy without entropy =       -6.73349055  energy(sigma->0) =       -6.73349055


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1022
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3299: real time      0.3301

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1553875E-05  (-0.4867466E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.13360E-04    rms(broyden)= 0.13356E-04
  rms(prec ) = 0.40687E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9250
  0.9737  2.8763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788431
  -Hartree energ DENC   =       -26.55780962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631894
  PAW double counting   =        20.27836615      -20.32335176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14858656
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349211 eV

  energy without entropy =       -6.73349211  energy(sigma->0) =       -6.73349211


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      0.3323: real time      0.3324

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3686557E-05  (-0.4789584E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.12030E-04    rms(broyden)= 0.12029E-04
  rms(prec ) = 0.19411E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1295
  1.0553  3.2382  2.0950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788431
  -Hartree energ DENC   =       -26.55802810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634715
  PAW double counting   =        20.27857702      -20.32356363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839896
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349579 eV

  energy without entropy =       -6.73349579  energy(sigma->0) =       -6.73349579


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0507: 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      0.1298: real time      0.1299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6721915E-06  (-0.1021096E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788431
  -Hartree energ DENC   =       -26.55788972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632574
  PAW double counting   =        20.27833173      -20.32331731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851764
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349646 eV

  energy without entropy =       -6.73349646  energy(sigma->0) =       -6.73349646


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3874     alpha+bet : -0.0552

 val. band max:      -10.0742588181   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1681577710   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9061010471
 Fermi energy:        -9.9976376429

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1682      0.00000
      3       0.2097      0.00000
      4       0.9325      0.00000
      5       0.9362      0.00000
      6       1.3446      0.00000
      7       1.3749      0.00000
      8       1.3971      0.00000
      9       1.8461      0.00000
     10       2.2721      0.00000
     11       2.2815      0.00000
     12       2.6922      0.00000
     13       2.7011      0.00000
     14       2.7427      0.00000
     15       2.8369      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
 -2.341  -4.033   0.000   0.007  -0.002
 -4.033  -6.864   0.000   0.015  -0.003
  0.000   0.000  -0.341   0.001  -0.000
  0.007   0.015   0.001  -0.326  -0.003
 -0.002  -0.003  -0.000  -0.003  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.010  -0.315   0.067
 -0.406   0.059   0.002   0.046  -0.010
 -0.010   0.002   0.000   0.001  -0.000
 -0.315   0.046   0.001   0.036  -0.008
  0.067  -0.010  -0.000  -0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0117: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0994: 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      -1.95452    -2.71488    14.51727    -0.11975     0.56347    -3.64406
  Hartree     8.15686     8.05584    10.34521    -0.01561     0.07344    -0.47493
  E(xc)      -5.83720    -5.84668    -5.63186    -0.00150     0.00707    -0.04570
  Local     -15.51546   -14.93423   -28.10613     0.09097    -0.42807     2.76838
  n-local    -5.10999    -5.07637    -5.83734     0.00531    -0.02503     0.16189
  augment     0.25707     0.25927     0.21000     0.00034    -0.00161     0.01047
  Kinetic    19.91640    20.22018    13.33618     0.04811    -0.22642     1.46429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07709    -0.02711    -1.15691     0.00787    -0.03716     0.24034
  in kB      -0.12351    -0.04343    -1.85357     0.01261    -0.05953     0.38507
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -0.61 kB
  Total+kin.     0.053      -0.039      -1.844      -0.015      -0.066       0.426

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.405E+01 -.627E+00 -.191E+02   -.466E+01 0.721E+00 0.219E+02   0.919E+00 -.142E+00 -.432E+01   -.343E-05 0.513E-06 0.440E-05
   -.405E+01 0.627E+00 0.191E+02   0.466E+01 -.721E+00 -.219E+02   -.919E+00 0.142E+00 0.432E+01   0.343E-05 -.513E-06 -.440E-05
 -----------------------------------------------------------------------------------------------
   -.853E-13 -.354E-13 0.102E-11   0.000E+00 0.000E+00 0.000E+00   -.342E-11 0.330E-11 -.235E-11   0.160E-12 0.256E-13 -.833E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91690      5.01285      5.39106         0.306421     -0.047463     -1.442311
      5.08310      4.98715      4.60894        -0.306421      0.047463      1.442311
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349646 eV

  energy  without entropy=       -6.73349646  energy(sigma->0) =       -6.73349646
 d Force =-0.2081375E-05[-0.529E-03, 0.524E-03]  d Energy =-0.6567095E-06-0.142E-05
 d Force =-0.1083312E-04[ 0.801E-02,-0.803E-02]  d Ewald  =-0.1082781E-04-0.530E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1380: real time      0.1380


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733496  see above
  kinetic energy EKIN   =         0.066299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  769.37 K)
  nose potential ES     =        -0.102256
  nose kinetic   EPS    =         0.037571
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731882 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.366 BETA=-1.411
    WAVPRE:  cpu time      0.0903: real time      0.0904
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      2.1433: real time      2.1452


--------------------------------------- Ionic step      198  -------------------------------------------




--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0693
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0306: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1091: real time      0.1092
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3545: real time      0.3546

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1245219E-04  (-0.1208373E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394119 magnetization 

 Broyden mixing:
  rms(total) = 0.32903E-04    rms(broyden)= 0.31929E-04
  rms(prec ) = 0.73521E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789510
  -Hartree energ DENC   =       -26.55796681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634347
  PAW double counting   =        20.27419510      -20.31918011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845652
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348334 eV

  energy without entropy =       -6.73348334  energy(sigma->0) =       -6.73348334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0513
    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
    CHARGE:  cpu time      0.1090: real time      0.1090
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3367: real time      0.3368

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2860329E-05  (-0.5237411E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.18210E-04    rms(broyden)= 0.18118E-04
  rms(prec ) = 0.56637E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8991
  0.8991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789510
  -Hartree energ DENC   =       -26.55812188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636480
  PAW double counting   =        20.27457462      -20.31956070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14832457
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348620 eV

  energy without entropy =       -6.73348620  energy(sigma->0) =       -6.73348620


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0310: real time      0.0310
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1092: real time      0.1092
    MIXING:  cpu time      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3360: real time      0.3361

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2598723E-05  (-0.8486190E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.13984E-04    rms(broyden)= 0.13978E-04
  rms(prec ) = 0.44916E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5430
  1.0017  4.0843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789510
  -Hartree energ DENC   =       -26.55804774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635186
  PAW double counting   =        20.27452458      -20.31951057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838845
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348880 eV

  energy without entropy =       -6.73348880  energy(sigma->0) =       -6.73348880


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1061: real time      0.1061
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3330: real time      0.3332

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6370921E-05  (-0.1393932E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.71931E-05    rms(broyden)= 0.71924E-05
  rms(prec ) = 0.11308E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2753
  4.8175  1.0042  1.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789510
  -Hartree energ DENC   =       -26.55780604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631231
  PAW double counting   =        20.27443478      -20.31942038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14859737
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349517 eV

  energy without entropy =       -6.73349517  energy(sigma->0) =       -6.73349517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9640521E-07  (-0.1112106E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789510
  -Hartree energ DENC   =       -26.55786010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632054
  PAW double counting   =        20.27449635      -20.31948220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855138
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349527 eV

  energy without entropy =       -6.73349527  energy(sigma->0) =       -6.73349527


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3867     alpha+bet : -0.0552

 val. band max:      -10.0742756922   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1681095809   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9061661112
 Fermi energy:        -9.9977006594

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1681      0.00000
      3       0.2099      0.00000
      4       0.9325      0.00000
      5       0.9337      0.00000
      6       1.3499      0.00000
      7       1.3778      0.00000
      8       1.3898      0.00000
      9       1.8638      0.00000
     10       2.2635      0.00000
     11       2.2724      0.00000
     12       2.7007      0.00000
     13       2.7016      0.00000
     14       2.7346      0.00000
     15       2.8474      0.00000
     16       2.8680      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.001
 -4.033  -6.864   0.000   0.015  -0.003
  0.000   0.000  -0.341   0.000  -0.000
  0.007   0.015   0.000  -0.325  -0.003
 -0.001  -0.003  -0.000  -0.003  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.009  -0.317   0.057
 -0.406   0.059   0.001   0.046  -0.008
 -0.009   0.001   0.000   0.001  -0.000
 -0.317   0.046   0.001   0.036  -0.006
  0.057  -0.008  -0.000  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1406: real time      0.1406
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0846: real time      0.0847
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.17808    -2.72024    14.74621    -0.08529     0.47845    -3.09739
  Hartree     8.12716     8.05513    10.37563    -0.01112     0.06236    -0.40368
  E(xc)      -5.83998    -5.84674    -5.62900    -0.00107     0.00600    -0.03884
  Local     -15.34457   -14.93013   -28.28114     0.06480    -0.36348     2.35308
  n-local    -5.10012    -5.07614    -5.84746     0.00378    -0.02126     0.13761
  augment     0.25775     0.25929     0.20932     0.00024    -0.00138     0.00890
  Kinetic    20.00574    20.22233    13.24472     0.03427    -0.19226     1.24462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06236    -0.02675    -1.17196     0.00561    -0.03156     0.20429
  in kB      -0.09991    -0.04286    -1.87769     0.00899    -0.05057     0.32731
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -0.59 kB
  Total+kin.     0.122      -0.037      -1.869      -0.026      -0.057       0.372

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.342E+01 -.529E+00 -.192E+02   -.394E+01 0.608E+00 0.221E+02   0.776E+00 -.120E+00 -.435E+01   -.127E-05 0.139E-06 0.130E-04
   -.342E+01 0.529E+00 0.192E+02   0.394E+01 -.608E+00 -.221E+02   -.776E+00 0.120E+00 0.435E+01   0.127E-05 -.139E-06 -.130E-04
 -----------------------------------------------------------------------------------------------
   0.108E-11 -.246E-12 -.507E-11   0.000E+00 0.000E+00 0.000E+00   0.755E-13 0.105E-11 -.156E-11   -.871E-12 0.863E-13 0.374E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92983      5.01084      5.39365         0.258736     -0.040013     -1.451848
      5.07017      4.98916      4.60635        -0.258736      0.040013      1.451848
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349527 eV

  energy  without entropy=       -6.73349527  energy(sigma->0) =       -6.73349527
 d Force =-0.1532919E-05[-0.658E-03, 0.655E-03]  d Energy =-0.1198006E-05-0.335E-06
 d Force =-0.1078682E-04[ 0.998E-02,-0.100E-01]  d Ewald  =-0.1079252E-04 0.570E-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  =        -6.733495  see above
  kinetic energy EKIN   =         0.081205
  kin. lattice  EKIN_LAT=         0.000000  (temperature  942.34 K)
  nose potential ES     =        -0.107515
  nose kinetic   EPS    =         0.027825
  ---------------------------------------------------
  total energy   ETOTAL =        -6.731980 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.313 BETA=-1.357
    WAVPRE:  cpu time      0.0913: real time      0.0913
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0107: real time      0.0108
     LOOP+:  cpu time      2.1649: real time      2.1668


--------------------------------------- Ionic step      199  -------------------------------------------




--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0698
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1089: real time      0.1089
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3544: real time      0.3546

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6684833E-05  (-0.1104861E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394102 magnetization 

 Broyden mixing:
  rms(total) = 0.43543E-04    rms(broyden)= 0.42000E-04
  rms(prec ) = 0.59842E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790516
  -Hartree energ DENC   =       -26.55811245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636301
  PAW double counting   =        20.27011136      -20.31509925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834274
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348849 eV

  energy without entropy =       -6.73348849  energy(sigma->0) =       -6.73348849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    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      0.1043: real time      0.1044
    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) :-0.1058863E-05  (-0.1611681E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.19076E-04    rms(broyden)= 0.18915E-04
  rms(prec ) = 0.34209E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2933
  1.2933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790516
  -Hartree energ DENC   =       -26.55791076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633183
  PAW double counting   =        20.26972116      -20.31470759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851578
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348954 eV

  energy without entropy =       -6.73348954  energy(sigma->0) =       -6.73348954


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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      0.1071: real time      0.1071
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3339: real time      0.3340

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1067098E-05  (-0.4694201E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.10615E-04    rms(broyden)= 0.10601E-04
  rms(prec ) = 0.24378E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8706
  1.0515  2.6897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790516
  -Hartree energ DENC   =       -26.55789705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632863
  PAW double counting   =        20.26966979      -20.31465590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852767
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349061 eV

  energy without entropy =       -6.73349061  energy(sigma->0) =       -6.73349061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1084: real time      0.1084
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3355: real time      0.3356

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1768942E-05  (-0.2172570E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.49602E-05    rms(broyden)= 0.49580E-05
  rms(prec ) = 0.11025E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0369
  1.0258  3.0094  2.0755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790516
  -Hartree energ DENC   =       -26.55789715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632650
  PAW double counting   =        20.26961734      -20.31460312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852754
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349238 eV

  energy without entropy =       -6.73349238  energy(sigma->0) =       -6.73349238


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0513
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1302: real time      0.1303

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5790109E-06  (-0.1113900E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790516
  -Hartree energ DENC   =       -26.55792505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632988
  PAW double counting   =        20.26966590      -20.31465189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850339
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349296 eV

  energy without entropy =       -6.73349296  energy(sigma->0) =       -6.73349296


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3869     alpha+bet : -0.0552

 val. band max:      -10.0742516949   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1684185869   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9058331081
 Fermi energy:        -9.9976857516

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1684      0.00000
      3       0.2098      0.00000
      4       0.9324      0.00000
      5       0.9327      0.00000
      6       1.3507      0.00000
      7       1.3744      0.00000
      8       1.3926      0.00000
      9       1.8652      0.00000
     10       2.2623      0.00000
     11       2.2745      0.00000
     12       2.7000      0.00000
     13       2.7011      0.00000
     14       2.7340      0.00000
     15       2.8466      0.00000
     16       2.8665      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.001
 -4.033  -6.864   0.000   0.015  -0.002
  0.000   0.000  -0.341   0.000  -0.000
  0.007   0.015   0.000  -0.325  -0.002
 -0.001  -0.002  -0.000  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.007  -0.319   0.045
 -0.406   0.059   0.001   0.046  -0.007
 -0.007   0.001   0.000   0.001  -0.000
 -0.319   0.046   0.001   0.037  -0.005
  0.045  -0.007  -0.000  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1408: real time      0.1409
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0994: real time      0.0994
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.38135    -2.72512    14.95437    -0.05399     0.38259    -2.48094
  Hartree     8.10015     8.05448    10.40328    -0.00704     0.04986    -0.32334
  E(xc)      -5.84253    -5.84681    -5.62642    -0.00068     0.00480    -0.03111
  Local     -15.18919   -14.92640   -28.44024     0.04101    -0.29065     1.88476
  n-local    -5.09113    -5.07593    -5.85665     0.00239    -0.01700     0.11022
  augment     0.25833     0.25931     0.20872     0.00016    -0.00111     0.00712
  Kinetic    20.08693    20.22426    13.16156     0.02169    -0.15374     0.99691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04904    -0.02647    -1.18564     0.00355    -0.02524     0.16363
  in kB      -0.07858    -0.04241    -1.89960     0.00569    -0.04044     0.26216
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -0.58 kB
  Total+kin.     0.193      -0.036      -1.892      -0.037      -0.047       0.307

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.272E+01 -.420E+00 -.193E+02   -.314E+01 0.484E+00 0.222E+02   0.618E+00 -.953E-01 -.438E+01   -.871E-07 0.645E-07 -.150E-05
   -.272E+01 0.420E+00 0.193E+02   0.314E+01 -.484E+00 -.222E+02   -.618E+00 0.953E-01 0.438E+01   0.871E-07 -.645E-07 0.150E-05
 -----------------------------------------------------------------------------------------------
   -.480E-13 0.623E-13 0.856E-12   0.000E+00 0.000E+00 0.000E+00   0.219E-11 -.222E-11 0.444E-11   0.118E-12 -.555E-13 -.827E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94413      5.00862      5.39598         0.205950     -0.031808     -1.460462
      5.05587      4.99138      4.60402        -0.205950      0.031808      1.460462
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349296 eV

  energy  without entropy=       -6.73349296  energy(sigma->0) =       -6.73349296
 d Force =-0.2482601E-05[-0.796E-03, 0.791E-03]  d Energy =-0.2307323E-05-0.175E-06
 d Force =-0.1005702E-04[ 0.120E-01,-0.121E-01]  d Ewald  =-0.1006345E-04 0.643E-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  =        -6.733493  see above
  kinetic energy EKIN   =         0.095993
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1113.94 K)
  nose potential ES     =        -0.111860
  nose kinetic   EPS    =         0.017203
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732157 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.246 BETA=-1.286
    WAVPRE:  cpu time      0.0860: real time      0.0861
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.1588: real time      2.1610


--------------------------------------- Ionic step      200  -------------------------------------------




--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0701
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1061: real time      0.1061
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3516: real time      0.3517

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4100443E-05  (-0.8470901E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.32085E-04    rms(broyden)= 0.28781E-04
  rms(prec ) = 0.35592E-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  =         9.84791366
  -Hartree energ DENC   =       -26.55775256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630323
  PAW double counting   =        20.26458683      -20.30957163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14865424
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348828 eV

  energy without entropy =       -6.73348828  energy(sigma->0) =       -6.73348828


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    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      0.1262: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2427597E-06  (-0.6110909E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791366
  -Hartree energ DENC   =       -26.55786897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632082
  PAW double counting   =        20.26474680      -20.30973236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855489
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348852 eV

  energy without entropy =       -6.73348852  energy(sigma->0) =       -6.73348852


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3896     alpha+bet : -0.0552

 val. band max:      -10.0742774461   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699091001   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9043683461
 Fermi energy:        -9.9977458502

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1699      0.00000
      3       0.2102      0.00000
      4       0.9319      0.00000
      5       0.9353      0.00000
      6       1.3535      0.00000
      7       1.3648      0.00000
      8       1.3906      0.00000
      9       1.8452      0.00000
     10       2.2677      0.00000
     11       2.2743      0.00000
     12       2.6884      0.00000
     13       2.7012      0.00000
     14       2.7456      0.00000
     15       2.8443      0.00000
     16       2.8606      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007  -0.001
 -4.033  -6.864   0.000   0.015  -0.002
  0.000   0.000  -0.341   0.000  -0.000
  0.007   0.015   0.000  -0.325  -0.002
 -0.001  -0.002  -0.000  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.005  -0.321   0.033
 -0.406   0.059   0.001   0.047  -0.005
 -0.005   0.001   0.000   0.001  -0.000
 -0.321   0.047   0.001   0.037  -0.004
  0.033  -0.005  -0.000  -0.004   0.000


------------------------ 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      0.0133: 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      0.0974: 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      -2.54943    -2.72914    15.12649    -0.02813     0.27707    -1.80233
  Hartree     8.07784     8.05396    10.42615    -0.00367     0.03611    -0.23490
  E(xc)      -5.84461    -5.84685    -5.62426    -0.00035     0.00348    -0.02261
  Local     -15.06071   -14.92334   -28.57183     0.02137    -0.21049     1.36924
  n-local    -5.08371    -5.07576    -5.86426     0.00125    -0.01231     0.08007
  augment     0.25877     0.25934     0.20823     0.00009    -0.00079     0.00518
  Kinetic    20.15410    20.22591    13.09284     0.01130    -0.11134     0.72426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03802    -0.02615    -1.19690     0.00186    -0.01827     0.11890
  in kB      -0.06092    -0.04190    -1.91765     0.00298    -0.02928     0.19051
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -0.56 kB
  Total+kin.     0.257      -0.034      -1.913      -0.047      -0.035       0.230

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.197E+01 -.303E+00 -.194E+02   -.227E+01 0.349E+00 0.223E+02   0.447E+00 -.687E-01 -.440E+01   -.526E-05 0.781E-06 0.148E-04
   -.197E+01 0.303E+00 0.194E+02   0.227E+01 -.349E+00 -.223E+02   -.447E+00 0.687E-01 0.440E+01   0.526E-05 -.781E-06 -.148E-04
 -----------------------------------------------------------------------------------------------
   0.708E-12 -.296E-12 -.924E-11   0.000E+00 0.000E+00 0.000E+00   -.575E-13 -.887E-11 0.350E-11   -.104E-11 0.368E-12 0.642E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95961      5.00621      5.39791         0.148891     -0.022961     -1.467601
      5.04039      4.99379      4.60209        -0.148891      0.022961      1.467601
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348852 eV

  energy  without entropy=       -6.73348852  energy(sigma->0) =       -6.73348852
 d Force =-0.3120419E-05[-0.921E-03, 0.915E-03]  d Energy =-0.4436694E-05 0.132E-05
 d Force =-0.8494790E-05[ 0.140E-01,-0.140E-01]  d Ewald  =-0.8501093E-05 0.630E-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  =        -6.733489  see above
  kinetic energy EKIN   =         0.108511
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1259.21 K)
  nose potential ES     =        -0.115048
  nose kinetic   EPS    =         0.007656
  ---------------------------------------------------
  total energy   ETOTAL =        -6.732370 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:    -0.941 mean value of <T> :   292.728
 mean temperature <T/S>/<1/S>  :    37.781

 Prediction of Wavefunctions ALPHA= 2.166 BETA=-1.203
    WAVPRE:  cpu time      0.0859: real time      0.0870
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
    POTLOK:  cpu time      0.1388: real time      0.1389
    EDDIAG:  cpu time      0.0117: real time      0.0117
     LOOP+:  cpu time      1.2976: real time      1.2999
    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):      295.706
                            User time (sec):      266.977
                          System time (sec):       28.729
                         Elapsed time (sec):      296.134
  
                   Maximum memory used (kb):     2089556.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     13324891
                          Major page faults:            0
                 Voluntary context switches:        12596
