 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  22:29:05
 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 = 100
   POTIM = .5
   ISIF = 2
   MDALGO = 2
   SMASS = 0
   TEBEG = 300
   TEEND = 300
   RANDOM_SEED = 789101 12 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 direct lattice
  velocities in cartesian coordinates
 
  Using predictor-coordinates on the file



  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  0.508  0.528  0.528-   2 0.80
   2  0.492  0.472  0.472-   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)
     0.507613370  0.527760390  0.527774040
     0.492386630  0.472239610  0.472225960

  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    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    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   =  188.7    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) 
   0.50761337  0.52776039  0.52777404
   0.49238663  0.47223961  0.47222596
 
 position of ions in cartesian coordinates  (Angst):
   5.07613370  5.27760390  5.27774040
   4.92386630  4.72239610  4.72225960
 


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


 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          2409 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0013: real time      0.0013


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




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


    POTLOK:  cpu time      0.1109: real time      0.1142
    SETDIJ:  cpu time      0.0628: real time      0.0628
     EDDAV:  cpu time      0.2806: real time      0.2808
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4545: real time      0.4580

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1941136E+01  (-0.1469378E+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  =         9.84767807
  -Hartree energ DENC   =       -20.33489567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672444
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -16.85430158
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94113612 eV

  energy without entropy =        1.94113612  energy(sigma->0) =        1.94113612


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




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


     EDDAV:  cpu time      0.0513: real time      0.0515
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0514: real time      0.0516

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8493041E+01  (-0.8384898E+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  =         9.84767807
  -Hartree energ DENC   =       -20.33489567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672444
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.34734286
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.55190516 eV

  energy without entropy =       -6.55190516  energy(sigma->0) =       -6.55190516


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




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


     EDDAV:  cpu time      0.0579: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0580: real time      0.0581

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7620094E+00  (-0.7619155E+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  =         9.84767807
  -Hartree energ DENC   =       -20.33489567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672444
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.10935224
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.31391454 eV

  energy without entropy =       -7.31391454  energy(sigma->0) =       -7.31391454


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




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


     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0425: real time      0.0425

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6740743E-03  (-0.6740727E-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  =         9.84767807
  -Hartree energ DENC   =       -20.33489567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672444
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.11002632
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.31458862 eV

  energy without entropy =       -7.31458862  energy(sigma->0) =       -7.31458862


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




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


     EDDAV:  cpu time      0.0568: real time      0.0568
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1602: real time      0.1602
    MIXING:  cpu time      0.1127: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time      0.3298: real time      0.3299

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2488072E-05  (-0.2488067E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0437227 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  =         9.84767807
  -Hartree energ DENC   =       -20.33489567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672444
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.11002881
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.31459110 eV

  energy without entropy =       -7.31459110  energy(sigma->0) =       -7.31459110


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




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


    POTLOK:  cpu time      0.0726: real time      0.0727
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0570: real time      0.0570
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1121: real time      0.1121
    MIXING:  cpu time      0.1130: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time      0.4180: real time      0.4181

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3742708E+00  (-0.1872036E-01)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0421204 magnetization 

 Broyden mixing:
  rms(total) = 0.22263E+00    rms(broyden)= 0.22263E+00
  rms(prec ) = 0.29398E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1939
  2.1939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767807
  -Hartree energ DENC   =       -22.59690540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.63964489
  PAW double counting   =         9.76926995       -9.79896404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -23.78473025
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.94032035 eV

  energy without entropy =       -6.94032035  energy(sigma->0) =       -6.94032035


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




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


    POTLOK:  cpu time      0.0541: real time      0.0541
    SETDIJ:  cpu time      0.0634: real time      0.0633
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1128: real time      0.1129
    MIXING:  cpu time      0.1208: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4005: real time      0.4007

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2109680E+00  (-0.4539541E-01)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0395831 magnetization 

 Broyden mixing:
  rms(total) = 0.27204E-01    rms(broyden)= 0.27188E-01
  rms(prec ) = 0.38252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5706
  2.5706  2.5706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767807
  -Hartree energ DENC   =       -26.08954978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.14769476
  PAW double counting   =        20.42067701      -20.46925647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.57028241
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72935239 eV

  energy without entropy =       -6.72935239  energy(sigma->0) =       -6.72935239


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




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


    POTLOK:  cpu time      0.0633: real time      0.0634
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1137: real time      0.1137
    MIXING:  cpu time      0.1144: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time      0.3980: real time      0.3981

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2809920E-02  (-0.5287110E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0397039 magnetization 

 Broyden mixing:
  rms(total) = 0.21821E-01    rms(broyden)= 0.21820E-01
  rms(prec ) = 0.30537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0142
  0.8990  2.8107  2.3329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767807
  -Hartree energ DENC   =       -26.01636531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.12434916
  PAW double counting   =        19.24897468      -19.29203352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.62845182
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73216231 eV

  energy without entropy =       -6.73216231  energy(sigma->0) =       -6.73216231


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




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


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1242: real time      0.1243
    MIXING:  cpu time      0.1152: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time      0.4005: real time      0.4007

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3600792E-02  (-0.4377839E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394749 magnetization 

 Broyden mixing:
  rms(total) = 0.37369E-02    rms(broyden)= 0.37349E-02
  rms(prec ) = 0.83970E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5705
  0.9766  3.6032  3.4364  2.2658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767807
  -Hartree energ DENC   =       -26.42798392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18041285
  PAW double counting   =        20.38512514      -20.42981085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.26766924
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72856152 eV

  energy without entropy =       -6.72856152  energy(sigma->0) =       -6.72856152


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




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


    POTLOK:  cpu time      0.0541: real time      0.0542
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1116: real time      0.1117
    MIXING:  cpu time      0.1164: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time      0.3879: real time      0.3880

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2643025E-02  (-0.9485890E-04)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394179 magnetization 

 Broyden mixing:
  rms(total) = 0.29611E-02    rms(broyden)= 0.29607E-02
  rms(prec ) = 0.40755E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2429
  4.3938  2.6834  2.3246  0.9062  0.9062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767807
  -Hartree energ DENC   =       -26.56645568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.19097503
  PAW double counting   =        20.26942029      -20.31486488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14164381
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73120454 eV

  energy without entropy =       -6.73120454  energy(sigma->0) =       -6.73120454


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




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


    POTLOK:  cpu time      0.0541: real time      0.0541
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0569: real time      0.0569
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1116: real time      0.1116
    MIXING:  cpu time      0.1163: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time      0.4024: real time      0.4025

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2083115E-03  (-0.1210671E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394022 magnetization 

 Broyden mixing:
  rms(total) = 0.17914E-02    rms(broyden)= 0.17913E-02
  rms(prec ) = 0.31521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7305
  5.5577  3.8512  2.7636  2.2191  0.9958  0.9958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767807
  -Hartree energ DENC   =       -26.58183579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.19255973
  PAW double counting   =        20.31881437      -20.36403805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.12827762
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73141285 eV

  energy without entropy =       -6.73141285  energy(sigma->0) =       -6.73141285


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




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


    POTLOK:  cpu time      0.0541: real time      0.0542
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1106: real time      0.1107
    MIXING:  cpu time      0.1177: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time      0.3881: real time      0.3882

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1800684E-02  (-0.4706285E-04)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394199 magnetization 

 Broyden mixing:
  rms(total) = 0.10804E-02    rms(broyden)= 0.10804E-02
  rms(prec ) = 0.14490E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5225
  5.4975  3.9307  0.9738  1.0502  2.1755  2.1755  1.8541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767807
  -Hartree energ DENC   =       -26.54422677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18505916
  PAW double counting   =        20.27691983      -20.32175627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.16057399
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73321354 eV

  energy without entropy =       -6.73321354  energy(sigma->0) =       -6.73321354


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




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


    POTLOK:  cpu time      0.0635: real time      0.0635
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0569: real time      0.0569
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1171: real time      0.1171
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4190: real time      0.4191

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1640841E-03  (-0.1127373E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394121 magnetization 

 Broyden mixing:
  rms(total) = 0.86277E-03    rms(broyden)= 0.86276E-03
  rms(prec ) = 0.10500E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7893
  7.0196  4.3465  3.2147  2.5713  2.1940  1.0186  1.0186  0.9313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767807
  -Hartree energ DENC   =       -26.55604963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18645142
  PAW double counting   =        20.27726547      -20.32237055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.15003883
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73337762 eV

  energy without entropy =       -6.73337762  energy(sigma->0) =       -6.73337762


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




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


    POTLOK:  cpu time      0.0541: real time      0.0542
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1210: real time      0.1211
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4026: real time      0.4028

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1218672E-03  (-0.1152414E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394099 magnetization 

 Broyden mixing:
  rms(total) = 0.21156E-03    rms(broyden)= 0.21156E-03
  rms(prec ) = 0.29182E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0093
  8.0652  4.8907  3.8007  2.1680  2.5642  2.5642  1.0474  0.9857  0.9974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767807
  -Hartree energ DENC   =       -26.55948836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18667970
  PAW double counting   =        20.28272001      -20.32773389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14704145
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349949 eV

  energy without entropy =       -6.73349949  energy(sigma->0) =       -6.73349949


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




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


    POTLOK:  cpu time      0.0542: real time      0.0543
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1151: real time      0.1151
    MIXING:  cpu time      0.1213: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.3963: real time      0.3966

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2977082E-04  (-0.1301428E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.10326E-03    rms(broyden)= 0.10326E-03
  rms(prec ) = 0.12281E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9262
  8.4125  5.2070  3.8268  3.0632  2.4479  2.1664  0.9841  0.9841  1.0514  1.1188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767807
  -Hartree energ DENC   =       -26.55852274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18643202
  PAW double counting   =        20.28210750      -20.32710772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14780283
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352926 eV

  energy without entropy =       -6.73352926  energy(sigma->0) =       -6.73352926


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




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


    POTLOK:  cpu time      0.0542: real time      0.0543
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1127: real time      0.1127
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.3955: real time      0.3956

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4470285E-05  (-0.2136824E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.39655E-04    rms(broyden)= 0.39653E-04
  rms(prec ) = 0.53329E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9771
  8.6300  5.3041  4.0373  3.2434  2.6537  2.6537  2.1837  1.0256  1.0256  0.9954
  0.9954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767807
  -Hartree energ DENC   =       -26.55731542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18624827
  PAW double counting   =        20.28197197      -20.32695324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14884981
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353373 eV

  energy without entropy =       -6.73353373  energy(sigma->0) =       -6.73353373


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




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


    POTLOK:  cpu time      0.0542: real time      0.0543
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1138: real time      0.1139
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.3968: real time      0.3969

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1845900E-05  (-0.7282473E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.28897E-04    rms(broyden)= 0.28897E-04
  rms(prec ) = 0.36235E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8517
  8.6460  5.3676  4.2682  3.3876  2.9188  2.4427  2.1531  1.0964  1.0271  0.9610
  0.9762  0.9762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767807
  -Hartree energ DENC   =       -26.55823818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638450
  PAW double counting   =        20.28355227      -20.32854148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14805719
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353558 eV

  energy without entropy =       -6.73353558  energy(sigma->0) =       -6.73353558


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




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


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1600: real time      0.1600

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1560549E-06  (-0.7044356E-09)
 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  =         9.84767807
  -Hartree energ DENC   =       -26.55786530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633150
  PAW double counting   =        20.28250497      -20.32749041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838100
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353573 eV

  energy without entropy =       -6.73353573  energy(sigma->0) =       -6.73353573


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




 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):  -0.3925     alpha+bet : -0.0552

 val. band max:      -10.0741904987   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1726941498   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9014963489
 Fermi energy:        -9.9976197633

 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       0.2068      0.00000
      4       0.9317      0.00000
      5       0.9388      0.00000
      6       1.3570      0.00000
      7       1.3634      0.00000
      8       1.3793      0.00000
      9       1.8546      0.00000
     10       2.2517      0.00000
     11       2.2606      0.00000
     12       2.6843      0.00000
     13       2.7039      0.00000
     14       2.7359      0.00000
     15       2.8569      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   0.005   0.005   0.001
 -4.033  -6.864   0.010   0.010   0.003
  0.005   0.010  -0.333   0.008   0.002
  0.005   0.010   0.008  -0.333   0.002
  0.001   0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.224  -0.224  -0.061
 -0.406   0.059   0.033   0.033   0.009
 -0.224   0.033   0.018   0.018   0.005
 -0.224   0.033   0.018   0.018   0.005
 -0.061   0.009   0.005   0.005   0.001


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


    CHARGE:  cpu time      0.1529: real time      0.1529
    FORLOC:  cpu time      0.0106: real time      0.0106
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1074: real time      0.1075
    FORHAR:  cpu time      0.0155: real time      0.0155
    MIXING:  cpu time      0.1251: real time      0.1252
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.07972     5.95942     5.96797     2.37003     8.64573     2.37119
  Hartree     8.14023     9.20825     9.20939     0.30890     1.12679     0.30905
  E(xc)      -5.83876    -5.73855    -5.73845     0.02972     0.10842     0.02973
  Local     -15.41973   -21.56462   -21.57116    -1.80052    -6.56806    -1.80140
  n-local    -5.10444    -5.45935    -5.45972    -0.10527    -0.38400    -0.10532
  augment     0.25745     0.23444     0.23442    -0.00681    -0.02484    -0.00681
  Kinetic    19.96637    16.75488    16.75146    -0.95230    -3.47405    -0.95277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06887    -0.59578    -0.59634    -0.15625    -0.57001    -0.15633
  in kB      -0.11033    -0.95455    -0.95545    -0.25034    -0.91326    -0.25046
  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.    -0.108      -0.919      -0.916      -0.241      -0.951      -0.261

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.371E+01 -.135E+02 -.135E+02   0.427E+01 0.156E+02 0.156E+02   -.842E+00 -.307E+01 -.307E+01   -.431E-06 -.139E-05 -.141E-05
   0.371E+01 0.135E+02 0.135E+02   -.427E+01 -.156E+02 -.156E+02   0.842E+00 0.307E+01 0.307E+01   -.468E-06 -.209E-05 -.210E-05
 -----------------------------------------------------------------------------------------------
   0.120E-05 0.461E-05 0.463E-05   0.000E+00 0.000E+00 0.000E+00   0.777E-07 0.495E-06 0.505E-06   -.899E-06 -.348E-05 -.351E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07613      5.27760      5.27774        -0.280934     -1.023604     -1.024106
      4.92387      4.72240      4.72226         0.280934      1.023605      1.024108
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353573 eV

  energy  without entropy=       -6.73353573  energy(sigma->0) =       -6.73353573
 


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


    POTLOK:  cpu time      0.1748: real time      0.1749


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733536  see above
  kinetic energy EKIN   =         0.024436
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.56 K)
  nose potential ES     =        -0.000132
  nose kinetic   EPS    =         0.000014
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
    WAVPRE:  cpu time      0.0702: real time      0.0702
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      6.6744: real time      6.6818


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




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


    POTLOK:  cpu time      0.0720: real time      0.0721
    SETDIJ:  cpu time      0.0631: real time      0.0631
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1178: real time      0.1178
    MIXING:  cpu time      0.1121: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time      0.4075: real time      0.4076

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2585813E-04  (-0.2573242E-02)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394079 magnetization 

 Broyden mixing:
  rms(total) = 0.17379E-02    rms(broyden)= 0.17267E-02
  rms(prec ) = 0.19789E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767791
  -Hartree energ DENC   =       -26.55788729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634491
  PAW double counting   =        20.28258295      -20.32756861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834603
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350972 eV

  energy without entropy =       -6.73350972  energy(sigma->0) =       -6.73350972


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




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


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1253: real time      0.1253
    MIXING:  cpu time      0.1130: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time      0.4060: real time      0.4061

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1173349E-04  (-0.7039123E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.11776E-02    rms(broyden)= 0.11764E-02
  rms(prec ) = 0.13596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8368
  2.8368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767791
  -Hartree energ DENC   =       -26.55757472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629535
  PAW double counting   =        20.28243033      -20.32741348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14862326
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352145 eV

  energy without entropy =       -6.73352145  energy(sigma->0) =       -6.73352145


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




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


    POTLOK:  cpu time      0.0542: real time      0.0544
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1114: real time      0.1114
    MIXING:  cpu time      0.1134: real time      0.1134
    --------------------------------------------
      LOOP:  cpu time      0.3917: real time      0.3918

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5532984E-05  (-0.5460233E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.10821E-03    rms(broyden)= 0.10727E-03
  rms(prec ) = 0.17028E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8573
  1.0127  2.7018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767791
  -Hartree energ DENC   =       -26.55803420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636049
  PAW double counting   =        20.28280123      -20.32778816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14823069
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352698 eV

  energy without entropy =       -6.73352698  energy(sigma->0) =       -6.73352698


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




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


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1108: real time      0.1108
    MIXING:  cpu time      0.1140: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time      0.3847: real time      0.3848

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1621717E-05  (-0.5016332E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.59621E-04    rms(broyden)= 0.59547E-04
  rms(prec ) = 0.12456E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1839
  1.0085  3.0794  2.4637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767791
  -Hartree energ DENC   =       -26.55796064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634874
  PAW double counting   =        20.28257180      -20.32755816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14829469
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352861 eV

  energy without entropy =       -6.73352861  energy(sigma->0) =       -6.73352861


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




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


    POTLOK:  cpu time      0.0541: real time      0.0542
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1122: real time      0.1123
    MIXING:  cpu time      0.1157: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time      0.3874: real time      0.3876

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2326485E-05  (-0.1912836E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.15726E-04    rms(broyden)= 0.15713E-04
  rms(prec ) = 0.50074E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0659
  3.3552  2.6794  1.0010  1.2278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767791
  -Hartree energ DENC   =       -26.55786162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633297
  PAW double counting   =        20.28220324      -20.32718891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838095
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353093 eV

  energy without entropy =       -6.73353093  energy(sigma->0) =       -6.73353093


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




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


    POTLOK:  cpu time      0.0541: real time      0.0542
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1134: real time      0.1134
    MIXING:  cpu time      0.1160: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time      0.3891: real time      0.3892

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1917906E-05  (-0.7190987E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.14837E-04    rms(broyden)= 0.14837E-04
  rms(prec ) = 0.32656E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3457
  4.2657  2.8996  2.5803  1.0033  0.9796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767791
  -Hartree energ DENC   =       -26.55786430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633227
  PAW double counting   =        20.28224785      -20.32723362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837939
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353285 eV

  energy without entropy =       -6.73353285  energy(sigma->0) =       -6.73353285


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




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


    POTLOK:  cpu time      0.0541: real time      0.0542
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0492: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1108: real time      0.1108
    MIXING:  cpu time      0.1168: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time      0.3946: real time      0.3946

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1901481E-05  (-0.7992437E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.65477E-05    rms(broyden)= 0.65476E-05
  rms(prec ) = 0.14012E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7655
  6.0833  0.9969  0.9930  3.4214  2.5953  2.5031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767791
  -Hartree energ DENC   =       -26.55789801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633622
  PAW double counting   =        20.28239642      -20.32738254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835118
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353475 eV

  energy without entropy =       -6.73353475  energy(sigma->0) =       -6.73353475


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




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


    POTLOK:  cpu time      0.0541: real time      0.0541
    SETDIJ:  cpu time      0.0635: real time      0.0636
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1670: real time      0.1671

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7730502E-06  (-0.2515435E-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  =         9.84767791
  -Hartree energ DENC   =       -26.55785595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632958
  PAW double counting   =        20.28225302      -20.32723880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838772
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353553 eV

  energy without entropy =       -6.73353553  energy(sigma->0) =       -6.73353553


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




 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):  -0.3890     alpha+bet : -0.0552

 val. band max:      -10.0741938614   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697189432   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9044749182
 Fermi energy:        -9.9975964178

 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       0.2067      0.00000
      4       0.9325      0.00000
      5       0.9412      0.00000
      6       1.3486      0.00000
      7       1.3704      0.00000
      8       1.3915      0.00000
      9       1.8559      0.00000
     10       2.2590      0.00000
     11       2.2718      0.00000
     12       2.6860      0.00000
     13       2.7047      0.00000
     14       2.7408      0.00000
     15       2.8366      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   0.005   0.005   0.001
 -4.033  -6.864   0.011   0.010   0.003
  0.005   0.011  -0.333   0.008   0.002
  0.005   0.010   0.008  -0.333   0.002
  0.001   0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.228  -0.219  -0.062
 -0.406   0.059   0.033   0.032   0.009
 -0.228   0.033   0.019   0.018   0.005
 -0.219   0.032   0.018   0.017   0.005
 -0.062   0.009   0.005   0.005   0.001


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


    CHARGE:  cpu time      0.1503: real time      0.1503
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1078: real time      0.1078
    FORHAR:  cpu time      0.0155: real time      0.0156
    MIXING:  cpu time      0.1214: real time      0.1214
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.05563     6.28159     5.62172     2.45759     8.62753     2.36595
  Hartree     8.14343     9.25105     9.16339     0.32031     1.12442     0.30837
  E(xc)      -5.83846    -5.73453    -5.74276     0.03082     0.10819     0.02967
  Local     -15.43814   -21.81088   -21.30650    -1.86704    -6.55424    -1.79742
  n-local    -5.10551    -5.47357    -5.44444    -0.10916    -0.38319    -0.10509
  augment     0.25738     0.23353     0.23541    -0.00706    -0.02479    -0.00679
  Kinetic    19.95676    16.62619    16.88979    -0.98748    -3.46674    -0.95066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07045    -0.61689    -0.57364    -0.16203    -0.56882    -0.15598
  in kB      -0.11287    -0.98836    -0.91908    -0.25960    -0.91135    -0.24991
  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.    -0.110      -0.954      -0.878      -0.250      -0.949      -0.260

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.378E+01 -.138E+02 -.133E+02   0.435E+01 0.159E+02 0.153E+02   -.857E+00 -.313E+01 -.301E+01   -.186E-06 0.503E-06 0.339E-05
   0.378E+01 0.138E+02 0.133E+02   -.435E+01 -.159E+02 -.153E+02   0.857E+00 0.313E+01 0.301E+01   0.238E-06 -.320E-06 -.321E-05
 -----------------------------------------------------------------------------------------------
   -.505E-07 -.174E-06 -.185E-06   0.000E+00 0.000E+00 0.000E+00   -.518E-08 -.196E-07 -.244E-07   0.520E-07 0.183E-06 0.183E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07752      5.28270      5.27216        -0.286055     -1.042369     -1.003566
      4.92248      4.71730      4.72784         0.286055      1.042369      1.003566
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353553 eV

  energy  without entropy=       -6.73353553  energy(sigma->0) =       -6.73353553
 d Force =-0.1938696E-06[-0.218E-03, 0.217E-03]  d Energy =-0.2070688E-06 0.132E-07
 d Force = 0.1587805E-06[ 0.332E-02,-0.332E-02]  d Ewald  = 0.1583817E-06 0.399E-09
 


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


    POTLOK:  cpu time      0.1663: real time      0.1663


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733536  see above
  kinetic energy EKIN   =         0.024550
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.89 K)
  nose potential ES     =        -0.000253
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0012
 Prediction of Wavefunctions ALPHA= 1.002 BETA= 0.000
    WAVPRE:  cpu time      0.0709: real time      0.0709
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      3.6808: real time      3.6837


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




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


    POTLOK:  cpu time      0.0725: real time      0.0726
    SETDIJ:  cpu time      0.0633: real time      0.0634
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1212
    MIXING:  cpu time      0.1146: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time      0.4211: real time      0.4213

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1254551E-05  (-0.5789759E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.77406E-04    rms(broyden)= 0.75708E-04
  rms(prec ) = 0.85189E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767831
  -Hartree energ DENC   =       -26.55783567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632260
  PAW double counting   =        20.28192137      -20.32690893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840012
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353601 eV

  energy without entropy =       -6.73353601  energy(sigma->0) =       -6.73353601


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




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


    POTLOK:  cpu time      0.0542: real time      0.0543
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1600: real time      0.1600

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4419122E-07  (-0.8770328E-08)
 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  =         9.84767831
  -Hartree energ DENC   =       -26.55783412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632371
  PAW double counting   =        20.28153465      -20.32652147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840356
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353605 eV

  energy without entropy =       -6.73353605  energy(sigma->0) =       -6.73353605


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




 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 :  -9.9976     XC(G=0):  -0.3872     alpha+bet : -0.0552

 val. band max:      -10.0742017811   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680524375   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9061493435
 Fermi energy:        -9.9975798309

 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       0.2070      0.00000
      4       0.9326      0.00000
      5       0.9415      0.00000
      6       1.3476      0.00000
      7       1.3766      0.00000
      8       1.3938      0.00000
      9       1.8574      0.00000
     10       2.2609      0.00000
     11       2.2753      0.00000
     12       2.6867      0.00000
     13       2.7039      0.00000
     14       2.7409      0.00000
     15       2.8385      0.00000
     16       2.8760      0.00000


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


 soft charge-density along one line, spin component            1
         0         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   0.005   0.005   0.001
 -4.033  -6.864   0.011   0.010   0.003
  0.005   0.011  -0.333   0.008   0.002
  0.005   0.010   0.008  -0.334   0.002
  0.001   0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.232  -0.215  -0.064
 -0.406   0.059   0.034   0.031   0.009
 -0.232   0.034   0.019   0.018   0.005
 -0.215   0.031   0.018   0.017   0.005
 -0.064   0.009   0.005   0.005   0.001


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


    CHARGE:  cpu time      0.1380: real time      0.1380
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1077: real time      0.1078
    FORHAR:  cpu time      0.0155: real time      0.0155
    MIXING:  cpu time      0.1127: real time      0.1127
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.03157     6.60367     5.27557     2.54511     8.59650     2.35718
  Hartree     8.14662     9.29384     9.11740     0.33172     1.12036     0.30722
  E(xc)      -5.83817    -5.73053    -5.74708     0.03191     0.10777     0.02955
  Local     -15.45653   -22.05706   -21.04191    -1.93352    -6.53064    -1.79075
  n-local    -5.10659    -5.48780    -5.42916    -0.11305    -0.38182    -0.10470
  augment     0.25731     0.23263     0.23644    -0.00732    -0.02471    -0.00676
  Kinetic    19.94715    16.49753    17.02807    -1.02265    -3.45420    -0.94711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07203    -0.63796    -0.55092    -0.16780    -0.56673    -0.15539
  in kB      -0.11541    -1.02212    -0.88267    -0.26884    -0.90800    -0.24896
  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.    -0.113      -0.989      -0.840      -0.260      -0.946      -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
 -----------------------------------------------------------------------------------------------
   -.385E+01 -.140E+02 -.130E+02   0.443E+01 0.161E+02 0.150E+02   -.872E+00 -.318E+01 -.295E+01   0.414E-05 0.155E-04 0.162E-04
   0.385E+01 0.140E+02 0.130E+02   -.443E+01 -.161E+02 -.150E+02   0.872E+00 0.318E+01 0.295E+01   -.437E-05 -.165E-04 -.172E-04
 -----------------------------------------------------------------------------------------------
   0.191E-06 0.135E-05 0.133E-05   0.000E+00 0.000E+00 0.000E+00   -.405E-07 0.111E-06 0.122E-06   -.228E-06 -.968E-06 -.999E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07889      5.28771      5.26646        -0.291050     -1.060767     -0.982531
      4.92111      4.71229      4.73354         0.291050      1.060767      0.982531
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353605 eV

  energy  without entropy=       -6.73353605  energy(sigma->0) =       -6.73353605
 d Force = 0.3925014E-06[-0.218E-03, 0.219E-03]  d Energy = 0.5256918E-06-0.133E-06
 d Force =-0.3999465E-06[ 0.333E-02,-0.333E-02]  d Ewald  =-0.4004449E-06 0.498E-09
 


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


    POTLOK:  cpu time      0.1480: real time      0.1481


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733536  see above
  kinetic energy EKIN   =         0.024686
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.47 K)
  nose potential ES     =        -0.000396
  nose kinetic   EPS    =         0.000027
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0707: real time      0.0707
    FEWALD:  cpu time      0.0013: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2940: real time      1.2959


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




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


    POTLOK:  cpu time      0.0725: real time      0.0726
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0569: real time      0.0569
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1123: real time      0.1123
    MIXING:  cpu time      0.1128: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time      0.4179: real time      0.4180

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8562410E-06  (-0.1103859E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394118 magnetization 

 Broyden mixing:
  rms(total) = 0.15192E-04    rms(broyden)= 0.14893E-04
  rms(prec ) = 0.24330E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767935
  -Hartree energ DENC   =       -26.55785854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632805
  PAW double counting   =        20.28015906      -20.32514524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838597
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353686 eV

  energy without entropy =       -6.73353686  energy(sigma->0) =       -6.73353686


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




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


    POTLOK:  cpu time      0.0542: real time      0.0543
    SETDIJ:  cpu time      0.0632: real time      0.0633
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1598: real time      0.1600

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4664599E-07  (-0.5526989E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394118 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767935
  -Hartree energ DENC   =       -26.55791786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633742
  PAW double counting   =        20.28049020      -20.32547654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14833590
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353691 eV

  energy without entropy =       -6.73353691  energy(sigma->0) =       -6.73353691


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




 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:      -10.0741679503   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1676244462   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9065435041
 Fermi energy:        -9.9975786490

 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       0.9331      0.00000
      5       0.9363      0.00000
      6       1.3566      0.00000
      7       1.3692      0.00000
      8       1.3942      0.00000
      9       1.8684      0.00000
     10       2.2582      0.00000
     11       2.2746      0.00000
     12       2.6917      0.00000
     13       2.7089      0.00000
     14       2.7331      0.00000
     15       2.8484      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   0.005   0.005   0.001
 -4.033  -6.864   0.011   0.010   0.003
  0.005   0.011  -0.332   0.008   0.002
  0.005   0.010   0.008  -0.334   0.002
  0.001   0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.236  -0.210  -0.065
 -0.406   0.059   0.034   0.031   0.009
 -0.236   0.034   0.020   0.018   0.005
 -0.210   0.031   0.018   0.016   0.005
 -0.065   0.009   0.005   0.005   0.001


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


    CHARGE:  cpu time      0.1317: real time      0.1317
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1081: real time      0.1082
    FORHAR:  cpu time      0.0155: real time      0.0155
    MIXING:  cpu time      0.1130: real time      0.1130
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.00755     6.92532     4.92991     2.63248     8.55256     2.34486
  Hartree     8.14981     9.33657     9.07147     0.34310     1.11464     0.30562
  E(xc)      -5.83787    -5.72652    -5.75139     0.03301     0.10725     0.02940
  Local     -15.47489   -22.30292   -20.77769    -1.99990    -6.49726    -1.78140
  n-local    -5.10764    -5.50199    -5.41389    -0.11693    -0.37986    -0.10416
  augment     0.25723     0.23172     0.23744    -0.00757    -0.02458    -0.00673
  Kinetic    19.93754    16.36902    17.16613    -1.05776    -3.43657    -0.94217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07363    -0.65907    -0.52828    -0.17356    -0.56384    -0.15458
  in kB      -0.11797    -1.05594    -0.84640    -0.27807    -0.90336    -0.24766
  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.    -0.116      -1.024      -0.802      -0.269      -0.941      -0.258

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.391E+01 -.143E+02 -.127E+02   0.450E+01 0.164E+02 0.146E+02   -.887E+00 -.324E+01 -.288E+01   -.137E-05 -.489E-05 -.573E-05
   0.391E+01 0.143E+02 0.127E+02   -.450E+01 -.164E+02 -.146E+02   0.887E+00 0.324E+01 0.288E+01   0.176E-05 0.658E-05 0.741E-05
 -----------------------------------------------------------------------------------------------
   -.559E-06 -.228E-05 -.220E-05   0.000E+00 0.000E+00 0.000E+00   -.430E-07 -.217E-06 -.346E-06   0.390E-06 0.168E-05 0.169E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08023      5.29262      5.26065        -0.295956     -1.078893     -0.961096
      4.91977      4.70738      4.73935         0.295956      1.078892      0.961095
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353691 eV

  energy  without entropy=       -6.73353691  energy(sigma->0) =       -6.73353691
 d Force = 0.5780731E-06[-0.220E-03, 0.221E-03]  d Energy = 0.8586958E-06-0.281E-06
 d Force =-0.1029634E-05[ 0.335E-02,-0.335E-02]  d Ewald  =-0.1030255E-05 0.621E-09
 


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


    POTLOK:  cpu time      0.1480: real time      0.1480


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733537  see above
  kinetic energy EKIN   =         0.024841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.27 K)
  nose potential ES     =        -0.000557
  nose kinetic   EPS    =         0.000034
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2846: real time      1.2866


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




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


    POTLOK:  cpu time      0.0719: real time      0.0720
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1139
    MIXING:  cpu time      0.1124: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time      0.4107: real time      0.4108

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2760333E-06  (-0.1159708E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.16049E-04    rms(broyden)= 0.15744E-04
  rms(prec ) = 0.24304E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768101
  -Hartree energ DENC   =       -26.55797170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634608
  PAW double counting   =        20.27991899      -20.32490515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14829225
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353659 eV

  energy without entropy =       -6.73353659  energy(sigma->0) =       -6.73353659


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




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


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0631: real time      0.0631
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1609: real time      0.1609

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1689424E-06  (-0.9720409E-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  =         9.84768101
  -Hartree energ DENC   =       -26.55786063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632953
  PAW double counting   =        20.27976527      -20.32475091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838745
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353676 eV

  energy without entropy =       -6.73353676  energy(sigma->0) =       -6.73353676


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




 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):  -0.3899     alpha+bet : -0.0552

 val. band max:      -10.0741937261   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1700922765   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9041014497
 Fermi energy:        -9.9976077021

 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       0.9310      0.00000
      5       0.9359      0.00000
      6       1.3423      0.00000
      7       1.3757      0.00000
      8       1.3875      0.00000
      9       1.8672      0.00000
     10       2.2526      0.00000
     11       2.2682      0.00000
     12       2.6930      0.00000
     13       2.7121      0.00000
     14       2.7301      0.00000
     15       2.8332      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   0.006   0.005   0.002
 -4.033  -6.864   0.011   0.010   0.003
  0.006   0.011  -0.332   0.008   0.002
  0.005   0.010   0.008  -0.334   0.002
  0.002   0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.240  -0.205  -0.066
 -0.406   0.059   0.035   0.030   0.010
 -0.240   0.035   0.021   0.018   0.006
 -0.205   0.030   0.018   0.015   0.005
 -0.066   0.010   0.006   0.005   0.002


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


    CHARGE:  cpu time      0.1528: real time      0.1528
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1080: real time      0.1080
    FORHAR:  cpu time      0.0155: real time      0.0155
    MIXING:  cpu time      0.1128: real time      0.1128
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.98361     7.24614     4.58515     2.71960     8.49563     2.32899
  Hartree     8.15300     9.37920     9.02568     0.35446     1.10722     0.30355
  E(xc)      -5.83756    -5.72251    -5.75568     0.03410     0.10654     0.02920
  Local     -15.49320   -22.54816   -20.51418    -2.06608    -6.45403    -1.76935
  n-local    -5.10870    -5.51616    -5.39868    -0.12080    -0.37733    -0.10345
  augment     0.25715     0.23082     0.23844    -0.00781    -0.02441    -0.00669
  Kinetic    19.92799    16.24087    17.30387    -1.09276    -3.41371    -0.93580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07520    -0.68006    -0.50565    -0.17929    -0.56010    -0.15354
  in kB      -0.12048    -1.08958    -0.81015    -0.28726    -0.89737    -0.24600
  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.    -0.118      -1.059      -0.763      -0.279      -0.935      -0.256

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.398E+01 -.145E+02 -.124E+02   0.458E+01 0.167E+02 0.143E+02   -.902E+00 -.329E+01 -.282E+01   0.130E-05 0.362E-05 0.728E-06
   0.398E+01 0.145E+02 0.124E+02   -.458E+01 -.167E+02 -.143E+02   0.902E+00 0.329E+01 0.282E+01   -.130E-05 -.356E-05 -.559E-06
 -----------------------------------------------------------------------------------------------
   -.929E-08 -.121E-06 -.251E-06   0.000E+00 0.000E+00 0.000E+00   0.613E-07 0.256E-08 -.337E-07   -.375E-08 0.635E-07 0.169E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08154      5.29744      5.25472        -0.300772     -1.096682     -0.939185
      4.91846      4.70256      4.74528         0.300772      1.096682      0.939185
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353676 eV

  energy  without entropy=       -6.73353676  energy(sigma->0) =       -6.73353676
 d Force = 0.2636247E-06[-0.222E-03, 0.222E-03]  d Energy =-0.1537369E-06 0.417E-06
 d Force =-0.1654390E-05[ 0.337E-02,-0.338E-02]  d Ewald  =-0.1664910E-05 0.105E-07
 


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


    POTLOK:  cpu time      0.1584: real time      0.1585


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733537  see above
  kinetic energy EKIN   =         0.025013
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.27 K)
  nose potential ES     =        -0.000735
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0704: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3098: real time      1.3115


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




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


    POTLOK:  cpu time      0.0734: real time      0.0734
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1122: real time      0.1122
    MIXING:  cpu time      0.1127: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time      0.4038: real time      0.4040

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6324072E-06  (-0.1057259E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.13678E-04    rms(broyden)= 0.13540E-04
  rms(prec ) = 0.17877E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768328
  -Hartree energ DENC   =       -26.55777215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631735
  PAW double counting   =        20.27899616      -20.32398098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846605
  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      6(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0631: real time      0.0631
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1607: real time      0.1608

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1932046E-06  (-0.5089085E-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  =         9.84768328
  -Hartree energ DENC   =       -26.55780119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632145
  PAW double counting   =        20.27888007      -20.32386523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844096
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353615 eV

  energy without entropy =       -6.73353615  energy(sigma->0) =       -6.73353615


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




 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:      -10.0742204785   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1715834716   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9026370070
 Fermi energy:        -9.9976501562

 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       0.2092      0.00000
      4       0.9306      0.00000
      5       0.9362      0.00000
      6       1.3377      0.00000
      7       1.3759      0.00000
      8       1.3848      0.00000
      9       1.8652      0.00000
     10       2.2508      0.00000
     11       2.2657      0.00000
     12       2.6916      0.00000
     13       2.7119      0.00000
     14       2.7300      0.00000
     15       2.8284      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   0.006   0.005   0.002
 -4.033  -6.864   0.011   0.009   0.003
  0.006   0.011  -0.332   0.008   0.003
  0.005   0.009   0.008  -0.335   0.002
  0.002   0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.243  -0.200  -0.067
 -0.406   0.059   0.035   0.029   0.010
 -0.243   0.035   0.021   0.017   0.006
 -0.200   0.029   0.017   0.014   0.005
 -0.067   0.010   0.006   0.005   0.002


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


    CHARGE:  cpu time      0.1511: real time      0.1511
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1076: real time      0.1076
    FORHAR:  cpu time      0.0155: real time      0.0156
    MIXING:  cpu time      0.1128: real time      0.1128
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.95978     7.56574     4.24172     2.80636     8.42567     2.30954
  Hartree     8.15617     9.42167     8.98006     0.36576     1.09812     0.30102
  E(xc)      -5.83726    -5.71852    -5.75995     0.03519     0.10566     0.02896
  Local     -15.51142   -22.79246   -20.25168    -2.13199    -6.40090    -1.75458
  n-local    -5.10976    -5.53028    -5.38352    -0.12465    -0.37423    -0.10259
  augment     0.25708     0.22992     0.23943    -0.00805    -0.02421    -0.00663
  Kinetic    19.91849    16.11322    17.44110    -1.12763    -3.38564    -0.92799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07673    -0.70098    -0.48311    -0.18501    -0.55553    -0.15227
  in kB      -0.12294    -1.12309    -0.77403    -0.29642    -0.89006    -0.24396
  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.    -0.121      -1.093      -0.725      -0.288      -0.928      -0.254

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.404E+01 -.147E+02 -.121E+02   0.465E+01 0.170E+02 0.140E+02   -.916E+00 -.334E+01 -.275E+01   0.404E-05 0.131E-04 0.886E-05
   0.404E+01 0.147E+02 0.121E+02   -.465E+01 -.170E+02 -.140E+02   0.916E+00 0.334E+01 0.275E+01   -.419E-05 -.137E-04 -.937E-05
 -----------------------------------------------------------------------------------------------
   0.209E-06 0.818E-06 0.740E-06   0.000E+00 0.000E+00 0.000E+00   -.129E-07 0.613E-07 0.939E-07   -.145E-06 -.550E-06 -.512E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08282      5.30217      5.24867        -0.305510     -1.114147     -0.916860
      4.91718      4.69783      4.75133         0.305510      1.114147      0.916860
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353615 eV

  energy  without entropy=       -6.73353615  energy(sigma->0) =       -6.73353615
 d Force =-0.4034557E-06[-0.224E-03, 0.223E-03]  d Energy =-0.6081450E-06 0.205E-06
 d Force =-0.2270895E-05[ 0.340E-02,-0.340E-02]  d Ewald  =-0.2271753E-05 0.859E-09
 


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


    POTLOK:  cpu time      0.1480: real time      0.1480


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733536  see above
  kinetic energy EKIN   =         0.025199
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.43 K)
  nose potential ES     =        -0.000927
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2901: real time      1.2917


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




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


    POTLOK:  cpu time      0.0722: real time      0.0722
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1136: real time      0.1137
    MIXING:  cpu time      0.1129: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time      0.4115: real time      0.4116

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9239272E-06  (-0.1022818E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.18174E-04    rms(broyden)= 0.18061E-04
  rms(prec ) = 0.24759E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768616
  -Hartree energ DENC   =       -26.55799401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635013
  PAW double counting   =        20.27742814      -20.32241530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14827657
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353503 eV

  energy without entropy =       -6.73353503  energy(sigma->0) =       -6.73353503


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




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


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1669: real time      0.1670

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1229216E-06  (-0.2180407E-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  =         9.84768616
  -Hartree energ DENC   =       -26.55790401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633665
  PAW double counting   =        20.27737203      -20.32235841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835400
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353515 eV

  energy without entropy =       -6.73353515  energy(sigma->0) =       -6.73353515


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




 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):  -0.3813     alpha+bet : -0.0552

 val. band max:      -10.0741770015   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1630505366   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9111264649
 Fermi energy:        -9.9976031884

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1631      0.00000
      3       0.2055      0.00000
      4       0.9354      0.00000
      5       0.9486      0.00000
      6       1.3685      0.00000
      7       1.3748      0.00000
      8       1.3917      0.00000
      9       1.8604      0.00000
     10       2.2735      0.00000
     11       2.2760      0.00000
     12       2.6820      0.00000
     13       2.7105      0.00000
     14       2.7526      0.00000
     15       2.8629      0.00000
     16       2.8679      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.006   0.004   0.002
 -4.033  -6.864   0.011   0.009   0.003
  0.006   0.011  -0.331   0.007   0.003
  0.004   0.009   0.007  -0.335   0.002
  0.002   0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.247  -0.195  -0.068
 -0.406   0.059   0.036   0.028   0.010
 -0.247   0.036   0.022   0.017   0.006
 -0.195   0.028   0.017   0.014   0.005
 -0.068   0.010   0.006   0.005   0.002


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


    CHARGE:  cpu time      0.1322: real time      0.1323
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1079: real time      0.1079
    FORHAR:  cpu time      0.0156: real time      0.0156
    MIXING:  cpu time      0.1131: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.93608     7.88366     3.90010     2.89264     8.34261     2.28651
  Hartree     8.15931     9.46389     8.93466     0.37701     1.08729     0.29802
  E(xc)      -5.83698    -5.71457    -5.76423     0.03627     0.10461     0.02867
  Local     -15.52953   -23.03546   -19.99054    -2.19754    -6.33779    -1.73708
  n-local    -5.11080    -5.54431    -5.36843    -0.12848    -0.37054    -0.10156
  augment     0.25701     0.22903     0.24039    -0.00830    -0.02397    -0.00656
  Kinetic    19.90897    15.98616    17.57753    -1.16230    -3.35227    -0.91874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07836    -0.72186    -0.46078    -0.19069    -0.55006    -0.15075
  in kB      -0.12555    -1.15654    -0.73825    -0.30553    -0.88129    -0.24152
  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.    -0.123      -1.128      -0.688      -0.298      -0.919      -0.252

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.410E+01 -.150E+02 -.118E+02   0.472E+01 0.172E+02 0.136E+02   -.930E+00 -.339E+01 -.268E+01   -.309E-05 -.112E-04 -.529E-05
   0.410E+01 0.150E+02 0.118E+02   -.472E+01 -.172E+02 -.136E+02   0.930E+00 0.339E+01 0.268E+01   0.330E-05 0.121E-04 0.609E-05
 -----------------------------------------------------------------------------------------------
   -.343E-06 -.127E-05 -.107E-05   0.000E+00 0.000E+00 0.000E+00   -.290E-07 -.116E-06 -.845E-07   0.204E-06 0.862E-06 0.806E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08408      5.30679      5.24250        -0.310141     -1.131198     -0.894052
      4.91592      4.69321      4.75750         0.310141      1.131197      0.894051
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353515 eV

  energy  without entropy=       -6.73353515  energy(sigma->0) =       -6.73353515
 d Force =-0.1123963E-05[-0.226E-03, 0.224E-03]  d Energy =-0.9942102E-06-0.130E-06
 d Force =-0.2875619E-05[ 0.342E-02,-0.343E-02]  d Ewald  =-0.2876596E-05 0.977E-09
 


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


    POTLOK:  cpu time      0.1493: real time      0.1494


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733535  see above
  kinetic energy EKIN   =         0.025397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.71 K)
  nose potential ES     =        -0.001130
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2871: real time      1.2892


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




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


    POTLOK:  cpu time      0.0719: real time      0.0720
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1110
    MIXING:  cpu time      0.1129: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time      0.4016: real time      0.4017

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2669229E-05  (-0.1130669E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.11730E-04    rms(broyden)= 0.11553E-04
  rms(prec ) = 0.21524E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768962
  -Hartree energ DENC   =       -26.55778670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632047
  PAW double counting   =        20.27596029      -20.32094565
  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  =        -6.73353236 eV

  energy without entropy =       -6.73353236  energy(sigma->0) =       -6.73353236


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




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


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0569: real time      0.0569
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1744: real time      0.1745

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3600467E-06  (-0.3739526E-08)
 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  =         9.84768962
  -Hartree energ DENC   =       -26.55785821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633073
  PAW double counting   =        20.27612500      -20.32111075
  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  =        -6.73353272 eV

  energy without entropy =       -6.73353272  energy(sigma->0) =       -6.73353272


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




 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:      -10.0741977725   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688716179   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9053261546
 Fermi energy:        -9.9976125694

 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       0.2033      0.00000
      4       0.9329      0.00000
      5       0.9535      0.00000
      6       1.3496      0.00000
      7       1.3762      0.00000
      8       1.3877      0.00000
      9       1.8371      0.00000
     10       2.2688      0.00000
     11       2.2697      0.00000
     12       2.6692      0.00000
     13       2.7059      0.00000
     14       2.7599      0.00000
     15       2.8386      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   0.006   0.004   0.002
 -4.033  -6.864   0.012   0.009   0.003
  0.006   0.012  -0.331   0.007   0.003
  0.004   0.009   0.007  -0.335   0.002
  0.002   0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.251  -0.190  -0.069
 -0.406   0.059   0.037   0.028   0.010
 -0.251   0.037   0.023   0.017   0.006
 -0.190   0.028   0.017   0.013   0.005
 -0.069   0.010   0.006   0.005   0.002


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


    CHARGE:  cpu time      0.1289: real time      0.1290
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1076: real time      0.1076
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1133: real time      0.1133
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.91255     8.19944     3.56079     2.97833     8.24641     2.25988
  Hartree     8.16244     9.50585     8.88959     0.38817     1.07476     0.29455
  E(xc)      -5.83668    -5.71063    -5.76845     0.03735     0.10341     0.02834
  Local     -15.54752   -23.27685   -19.73119    -2.26263    -6.26473    -1.71686
  n-local    -5.11185    -5.55826    -5.35346    -0.13229    -0.36627    -0.10038
  augment     0.25694     0.22813     0.24135    -0.00855    -0.02370    -0.00649
  Kinetic    19.89961    15.86005    17.71311    -1.19673    -3.31363    -0.90804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07985    -0.74253    -0.43853    -0.19635    -0.54374    -0.14900
  in kB      -0.12794    -1.18966    -0.70260    -0.31459    -0.87117    -0.23872
  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.    -0.126      -1.162      -0.650      -0.307      -0.909      -0.249

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.416E+01 -.152E+02 -.115E+02   0.479E+01 0.175E+02 0.133E+02   -.943E+00 -.344E+01 -.261E+01   0.966E-06 0.495E-05 0.838E-05
   0.416E+01 0.152E+02 0.115E+02   -.479E+01 -.175E+02 -.133E+02   0.943E+00 0.344E+01 0.261E+01   -.110E-05 -.556E-05 -.895E-05
 -----------------------------------------------------------------------------------------------
   0.236E-06 0.836E-06 0.676E-06   0.000E+00 0.000E+00 0.000E+00   0.326E-07 0.848E-07 0.536E-07   -.134E-06 -.606E-06 -.566E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08531      5.31132      5.23622        -0.314686     -1.147943     -0.870888
      4.91469      4.68868      4.76378         0.314686      1.147943      0.870888
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353272 eV

  energy  without entropy=       -6.73353272  energy(sigma->0) =       -6.73353272
 d Force =-0.1704825E-05[-0.229E-03, 0.225E-03]  d Energy =-0.2432104E-05 0.727E-06
 d Force =-0.3464995E-05[ 0.345E-02,-0.346E-02]  d Ewald  =-0.3466090E-05 0.109E-08
 


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


    POTLOK:  cpu time      0.1486: real time      0.1486


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733533  see above
  kinetic energy EKIN   =         0.025602
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.10 K)
  nose potential ES     =        -0.001340
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2806: real time      1.2824


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




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


    POTLOK:  cpu time      0.0732: real time      0.0733
    SETDIJ:  cpu time      0.0632: real time      0.0633
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1124: real time      0.1124
    MIXING:  cpu time      0.1126: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time      0.4037: real time      0.4038

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2096787E-05  (-0.1055280E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.11545E-04    rms(broyden)= 0.11342E-04
  rms(prec ) = 0.17220E-04
  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   =       -26.55788139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633389
  PAW double counting   =        20.27503086      -20.32001654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837718
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353026 eV

  energy without entropy =       -6.73353026  energy(sigma->0) =       -6.73353026


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




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


    POTLOK:  cpu time      0.0541: real time      0.0542
    SETDIJ:  cpu time      0.0630: real time      0.0630
     EDDAV:  cpu time      0.0569: real time      0.0569
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1741: real time      0.1743

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3302541E-06  (-0.1111403E-08)
 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  =         9.84769366
  -Hartree energ DENC   =       -26.55789022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633479
  PAW double counting   =        20.27501689      -20.32000272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836943
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353060 eV

  energy without entropy =       -6.73353060  energy(sigma->0) =       -6.73353060


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




 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):  -0.3915     alpha+bet : -0.0552

 val. band max:      -10.0741847128   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717392812   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9024454316
 Fermi energy:        -9.9976210194

 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       0.2037      0.00000
      4       0.9319      0.00000
      5       0.9513      0.00000
      6       1.3453      0.00000
      7       1.3720      0.00000
      8       1.3858      0.00000
      9       1.8319      0.00000
     10       2.2655      0.00000
     11       2.2679      0.00000
     12       2.6684      0.00000
     13       2.7040      0.00000
     14       2.7574      0.00000
     15       2.8341      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   0.006   0.004   0.002
 -4.033  -6.864   0.012   0.009   0.003
  0.006   0.012  -0.331   0.007   0.003
  0.004   0.009   0.007  -0.336   0.002
  0.002   0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.254  -0.185  -0.070
 -0.406   0.059   0.037   0.027   0.010
 -0.254   0.037   0.023   0.017   0.006
 -0.185   0.027   0.017   0.012   0.005
 -0.070   0.010   0.006   0.005   0.002


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


    CHARGE:  cpu time      0.1308: real time      0.1308
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1093: real time      0.1093
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.88923     8.51260     3.22432     3.06327     8.13706     2.22966
  Hartree     8.16553     9.54745     8.84488     0.39924     1.06050     0.29061
  E(xc)      -5.83640    -5.70673    -5.77265     0.03841     0.10204     0.02796
  Local     -15.56534   -23.51621   -19.47400    -2.32716    -6.18164    -1.69389
  n-local    -5.11287    -5.57209    -5.33861    -0.13606    -0.36141    -0.09904
  augment     0.25688     0.22723     0.24229    -0.00880    -0.02339    -0.00640
  Kinetic    19.89028    15.73494    17.84750    -1.23086    -3.26967    -0.89589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08140    -0.76306    -0.41653    -0.20194    -0.53651    -0.14700
  in kB      -0.13042    -1.22256    -0.66735    -0.32355    -0.85958    -0.23552
  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.    -0.129      -1.197      -0.613      -0.316      -0.897      -0.246

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.422E+01 -.154E+02 -.112E+02   0.486E+01 0.177E+02 0.129E+02   -.957E+00 -.349E+01 -.254E+01   -.518E-06 -.246E-06 0.968E-06
   0.422E+01 0.154E+02 0.112E+02   -.486E+01 -.177E+02 -.129E+02   0.957E+00 0.349E+01 0.254E+01   0.658E-06 0.262E-06 -.103E-05
 -----------------------------------------------------------------------------------------------
   -.766E-07 0.357E-07 0.959E-07   0.000E+00 0.000E+00 0.000E+00   -.276E-07 -.119E-08 0.321E-07   0.139E-06 0.162E-07 -.606E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08652      5.31575      5.22982        -0.319123     -1.164309     -0.847275
      4.91348      4.68425      4.77018         0.319123      1.164309      0.847275
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353060 eV

  energy  without entropy=       -6.73353060  energy(sigma->0) =       -6.73353060
 d Force =-0.2169985E-05[-0.231E-03, 0.227E-03]  d Energy =-0.2126580E-05-0.434E-07
 d Force =-0.4035175E-05[ 0.348E-02,-0.348E-02]  d Ewald  =-0.4036387E-05 0.121E-08
 


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


    POTLOK:  cpu time      0.1499: real time      0.1500


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733531  see above
  kinetic energy EKIN   =         0.025813
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.54 K)
  nose potential ES     =        -0.001554
  nose kinetic   EPS    =         0.000054
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0788: real time      0.0788
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2958: real time      1.2976


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




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


    POTLOK:  cpu time      0.0818: real time      0.0819
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1195: real time      0.1195
    MIXING:  cpu time      0.1125: real time      0.1125
    --------------------------------------------
      LOOP:  cpu time      0.4199: real time      0.4201

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2093682E-05  (-0.1088990E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.57971E-05    rms(broyden)= 0.53998E-05
  rms(prec ) = 0.12462E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769824
  -Hartree energ DENC   =       -26.55789037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633298
  PAW double counting   =        20.27389076      -20.31887659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836961
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352817 eV

  energy without entropy =       -6.73352817  energy(sigma->0) =       -6.73352817


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




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


    POTLOK:  cpu time      0.0542: real time      0.0542
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1599: real time      0.1600

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1578201E-06  (-0.4098730E-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  =         9.84769824
  -Hartree energ DENC   =       -26.55789286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633352
  PAW double counting   =        20.27386759      -20.31885346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836780
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352833 eV

  energy without entropy =       -6.73352833  energy(sigma->0) =       -6.73352833


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




 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):  -0.3880     alpha+bet : -0.0552

 val. band max:      -10.0741839010   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1687897206   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9053941804
 Fermi energy:        -9.9976116485

 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       0.2087      0.00000
      4       0.9336      0.00000
      5       0.9381      0.00000
      6       1.3588      0.00000
      7       1.3654      0.00000
      8       1.3893      0.00000
      9       1.8547      0.00000
     10       2.2633      0.00000
     11       2.2714      0.00000
     12       2.6892      0.00000
     13       2.7081      0.00000
     14       2.7373      0.00000
     15       2.8457      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   0.006   0.004   0.002
 -4.033  -6.864   0.012   0.008   0.003
  0.006   0.012  -0.331   0.007   0.003
  0.004   0.008   0.007  -0.336   0.002
  0.002   0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.258  -0.180  -0.071
 -0.406   0.059   0.038   0.026   0.010
 -0.258   0.038   0.024   0.017   0.007
 -0.180   0.026   0.017   0.012   0.005
 -0.071   0.010   0.007   0.005   0.002


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


    CHARGE:  cpu time      0.1322: real time      0.1322
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0192: real time      0.0193
    STRESS:  cpu time      0.1075: real time      0.1075
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1127: real time      0.1127
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.86616     8.82262     2.89124     3.14734     8.01457     2.19584
  Hartree     8.16860     9.58864     8.80063     0.41020     1.04453     0.28620
  E(xc)      -5.83611    -5.70286    -5.77680     0.03947     0.10050     0.02753
  Local     -15.58298   -23.75318   -19.21940    -2.39102    -6.08858    -1.66820
  n-local    -5.11389    -5.58578    -5.32391    -0.13979    -0.35597    -0.09753
  augment     0.25681     0.22633     0.24322    -0.00903    -0.02303    -0.00631
  Kinetic    19.88106    15.61109    17.98056    -1.26464    -3.22042    -0.88229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08292    -0.78340    -0.39471    -0.20749    -0.52840    -0.14476
  in kB      -0.13285    -1.25515    -0.63240    -0.33243    -0.84659    -0.23193
  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.    -0.131      -1.230      -0.576      -0.326      -0.884      -0.242

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.428E+01 -.156E+02 -.109E+02   0.492E+01 0.180E+02 0.125E+02   -.970E+00 -.354E+01 -.247E+01   -.107E-05 -.314E-05 -.708E-05
   0.428E+01 0.156E+02 0.109E+02   -.492E+01 -.180E+02 -.125E+02   0.970E+00 0.354E+01 0.247E+01   0.107E-05 0.333E-05 0.734E-05
 -----------------------------------------------------------------------------------------------
   -.579E-07 -.318E-06 -.370E-06   0.000E+00 0.000E+00 0.000E+00   0.779E-08 -.192E-07 -.477E-07   -.429E-08 0.193E-06 0.256E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08769      5.32007      5.22330        -0.323460     -1.180316     -0.823269
      4.91231      4.67993      4.77670         0.323460      1.180316      0.823269
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352833 eV

  energy  without entropy=       -6.73352833  energy(sigma->0) =       -6.73352833
 d Force =-0.2609045E-05[-0.233E-03, 0.228E-03]  d Energy =-0.2266116E-05-0.343E-06
 d Force =-0.4582056E-05[ 0.350E-02,-0.351E-02]  d Ewald  =-0.4583377E-05 0.132E-08
 


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


    POTLOK:  cpu time      0.1499: real time      0.1499


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733528  see above
  kinetic energy EKIN   =         0.026025
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.01 K)
  nose potential ES     =        -0.001768
  nose kinetic   EPS    =         0.000054
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2971: real time      1.2987


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




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


    POTLOK:  cpu time      0.0721: real time      0.0722
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1267: real time      0.1267
    MIXING:  cpu time      0.1125: real time      0.1125
    --------------------------------------------
      LOOP:  cpu time      0.4242: real time      0.4244

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4150368E-05  (-0.1011664E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.85830E-05    rms(broyden)= 0.83254E-05
  rms(prec ) = 0.19707E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770335
  -Hartree energ DENC   =       -26.55786878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633074
  PAW double counting   =        20.27271590      -20.31770168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838998
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352402 eV

  energy without entropy =       -6.73352402  energy(sigma->0) =       -6.73352402


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




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


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1600: real time      0.1601

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5246826E-06  (-0.2273033E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770335
  -Hartree energ DENC   =       -26.55782712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632440
  PAW double counting   =        20.27266772      -20.31765326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842607
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352455 eV

  energy without entropy =       -6.73352455  energy(sigma->0) =       -6.73352455


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




 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):  -0.3912     alpha+bet : -0.0552

 val. band max:      -10.0742130348   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1709906960   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9032223388
 Fermi energy:        -9.9976118998

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1710      0.00000
      3       0.2119      0.00000
      4       0.9236      0.00000
      5       0.9353      0.00000
      6       1.3394      0.00000
      7       1.3794      0.00000
      8       1.3844      0.00000
      9       1.8754      0.00000
     10       2.2410      0.00000
     11       2.2660      0.00000
     12       2.6935      0.00000
     13       2.7090      0.00000
     14       2.7268      0.00000
     15       2.8333      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   0.006   0.004   0.002
 -4.033  -6.864   0.012   0.008   0.003
  0.006   0.012  -0.330   0.007   0.003
  0.004   0.008   0.007  -0.336   0.002
  0.002   0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.261  -0.175  -0.072
 -0.406   0.059   0.038   0.025   0.010
 -0.261   0.038   0.024   0.016   0.007
 -0.175   0.025   0.016   0.011   0.004
 -0.072   0.010   0.007   0.004   0.002


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


    CHARGE:  cpu time      0.1372: real time      0.1372
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1076: real time      0.1077
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1138: real time      0.1138
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.84337     9.12893     2.56214     3.23038     7.87897     2.15843
  Hartree     8.17163     9.62934     8.75691     0.42102     1.02686     0.28132
  E(xc)      -5.83581    -5.69903    -5.78090     0.04051     0.09880     0.02707
  Local     -15.60040   -23.98734   -18.96786    -2.45411    -5.98557    -1.63978
  n-local    -5.11490    -5.59931    -5.30939    -0.14348    -0.34995    -0.09587
  augment     0.25673     0.22543     0.24415    -0.00927    -0.02264    -0.00620
  Kinetic    19.87198    15.48873    18.11206    -1.29802    -3.16593    -0.86726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08439    -0.80350    -0.37313    -0.21297    -0.51946    -0.14229
  in kB      -0.13521    -1.28735    -0.59782    -0.34122    -0.83226    -0.22798
  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.    -0.133      -1.264      -0.539      -0.335      -0.869      -0.238

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.433E+01 -.158E+02 -.106E+02   0.499E+01 0.182E+02 0.122E+02   -.982E+00 -.359E+01 -.240E+01   0.231E-05 0.715E-05 0.105E-06
   0.433E+01 0.158E+02 0.106E+02   -.499E+01 -.182E+02 -.122E+02   0.982E+00 0.359E+01 0.240E+01   -.230E-05 -.745E-05 -.281E-06
 -----------------------------------------------------------------------------------------------
   0.704E-07 0.648E-06 -.157E-06   0.000E+00 0.000E+00 0.000E+00   0.803E-08 0.109E-06 -.110E-06   0.131E-07 -.297E-06 -.176E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08883      5.32429      5.21667        -0.327676     -1.195910     -0.798874
      4.91117      4.67571      4.78333         0.327676      1.195911      0.798873
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352455 eV

  energy  without entropy=       -6.73352455  energy(sigma->0) =       -6.73352455
 d Force =-0.2633721E-05[-0.235E-03, 0.230E-03]  d Energy =-0.3783506E-05 0.115E-05
 d Force =-0.5101444E-05[ 0.353E-02,-0.354E-02]  d Ewald  =-0.5102873E-05 0.143E-08
 


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


    POTLOK:  cpu time      0.1492: real time      0.1492


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733525  see above
  kinetic energy EKIN   =         0.026237
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.46 K)
  nose potential ES     =        -0.001980
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0028
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2980: real time      1.3016


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




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


    POTLOK:  cpu time      0.0728: real time      0.0729
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1123: real time      0.1123
    MIXING:  cpu time      0.1127: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time      0.4039: real time      0.4040

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2939266E-05  (-0.9506638E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.91675E-05    rms(broyden)= 0.89037E-05
  rms(prec ) = 0.21456E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770894
  -Hartree energ DENC   =       -26.55779502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632082
  PAW double counting   =        20.27173590      -20.31672133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845682
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352108 eV

  energy without entropy =       -6.73352108  energy(sigma->0) =       -6.73352108


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




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


    POTLOK:  cpu time      0.0541: real time      0.0542
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0568: real time      0.0568
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1743: real time      0.1744

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6802626E-06  (-0.3693319E-08)
 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  =         9.84770894
  -Hartree energ DENC   =       -26.55780508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632194
  PAW double counting   =        20.27177546      -20.31676089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844856
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352176 eV

  energy without entropy =       -6.73352176  energy(sigma->0) =       -6.73352176


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




 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):  -0.3941     alpha+bet : -0.0552

 val. band max:      -10.0742242822   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1733793591   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9008449231
 Fermi energy:        -9.9976213897

 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       0.2118      0.00000
      4       0.9209      0.00000
      5       0.9349      0.00000
      6       1.3319      0.00000
      7       1.3780      0.00000
      8       1.3848      0.00000
      9       1.8730      0.00000
     10       2.2351      0.00000
     11       2.2637      0.00000
     12       2.6898      0.00000
     13       2.7064      0.00000
     14       2.7265      0.00000
     15       2.8251      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   0.006   0.004   0.002
 -4.033  -6.864   0.012   0.008   0.003
  0.006   0.012  -0.330   0.007   0.003
  0.004   0.008   0.007  -0.336   0.002
  0.002   0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.265  -0.169  -0.072
 -0.406   0.059   0.039   0.025   0.011
 -0.265   0.039   0.025   0.016   0.007
 -0.169   0.025   0.016   0.010   0.004
 -0.072   0.011   0.007   0.004   0.002


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


    CHARGE:  cpu time      0.1314: real time      0.1315
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1078: real time      0.1078
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1131: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.82092     9.43099     2.23764     3.31224     7.73033     2.11747
  Hartree     8.17462     9.66947     8.71380     0.43169     1.00749     0.27599
  E(xc)      -5.83553    -5.69527    -5.78494     0.04153     0.09694     0.02655
  Local     -15.61756   -24.21822   -18.71982    -2.51630    -5.87265    -1.60866
  n-local    -5.11589    -5.61265    -5.29506    -0.14712    -0.34335    -0.09405
  augment     0.25667     0.22455     0.24508    -0.00951    -0.02220    -0.00608
  Kinetic    19.86301    15.36807    18.24170    -1.33091    -3.10621    -0.85080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08586    -0.82332    -0.35186    -0.21838    -0.50967    -0.13959
  in kB      -0.13757    -1.31911    -0.56374    -0.34988    -0.81658    -0.22365
  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.    -0.136      -1.297      -0.503      -0.344      -0.853      -0.234

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.439E+01 -.160E+02 -.102E+02   0.505E+01 0.184E+02 0.118E+02   -.995E+00 -.363E+01 -.232E+01   0.372E-05 0.109E-04 0.346E-05
   0.439E+01 0.160E+02 0.102E+02   -.505E+01 -.184E+02 -.118E+02   0.995E+00 0.363E+01 0.232E+01   -.361E-05 -.109E-04 -.371E-05
 -----------------------------------------------------------------------------------------------
   0.587E-09 0.191E-07 0.149E-06   0.000E+00 0.000E+00 0.000E+00   -.335E-08 0.229E-08 0.255E-07   0.115E-06 -.698E-08 -.251E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08995      5.32839      5.20993        -0.331776     -1.211056     -0.774068
      4.91005      4.67161      4.79007         0.331777      1.211056      0.774068
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352176 eV

  energy  without entropy=       -6.73352176  energy(sigma->0) =       -6.73352176
 d Force =-0.2131371E-05[-0.236E-03, 0.232E-03]  d Energy =-0.2783686E-05 0.652E-06
 d Force =-0.5589080E-05[ 0.356E-02,-0.357E-02]  d Ewald  =-0.5590614E-05 0.153E-08
 


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


    POTLOK:  cpu time      0.1483: real time      0.1483


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733522  see above
  kinetic energy EKIN   =         0.026444
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.87 K)
  nose potential ES     =        -0.002186
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2848: real time      1.2865


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




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


    POTLOK:  cpu time      0.0727: real time      0.0728
    SETDIJ:  cpu time      0.0631: real time      0.0631
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1138: real time      0.1139
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4118: real time      0.4119

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4978894E-06  (-0.8928282E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.92984E-05    rms(broyden)= 0.90197E-05
  rms(prec ) = 0.13933E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771498
  -Hartree energ DENC   =       -26.55791871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633835
  PAW double counting   =        20.27131849      -20.31630455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835656
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352158 eV

  energy without entropy =       -6.73352158  energy(sigma->0) =       -6.73352158


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




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


    POTLOK:  cpu time      0.0635: real time      0.0636
    SETDIJ:  cpu time      0.0631: real time      0.0631
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1691: real time      0.1692

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1426314E-06  (-0.7365593E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771498
  -Hartree energ DENC   =       -26.55787206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633116
  PAW double counting   =        20.27121732      -20.31620307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839648
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352172 eV

  energy without entropy =       -6.73352172  energy(sigma->0) =       -6.73352172


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




 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):  -0.3892     alpha+bet : -0.0552

 val. band max:      -10.0741982418   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1696123546   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9045858873
 Fermi energy:        -9.9975940300

 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       0.2069      0.00000
      4       0.9332      0.00000
      5       0.9389      0.00000
      6       1.3452      0.00000
      7       1.3753      0.00000
      8       1.3904      0.00000
      9       1.8586      0.00000
     10       2.2538      0.00000
     11       2.2718      0.00000
     12       2.6860      0.00000
     13       2.7078      0.00000
     14       2.7371      0.00000
     15       2.8366      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   0.006   0.004   0.002
 -4.033  -6.864   0.012   0.008   0.003
  0.006   0.012  -0.330   0.007   0.003
  0.004   0.008   0.007  -0.337   0.002
  0.002   0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.268  -0.164  -0.073
 -0.406   0.059   0.039   0.024   0.011
 -0.268   0.039   0.026   0.016   0.007
 -0.164   0.024   0.016   0.010   0.004
 -0.073   0.011   0.007   0.004   0.002


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


    CHARGE:  cpu time      0.1463: real time      0.1463
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1079: real time      0.1079
    FORHAR:  cpu time      0.0156: real time      0.0156
    MIXING:  cpu time      0.1130: real time      0.1130
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.79884     9.72820     1.91835     3.39277     7.56876     2.07297
  Hartree     8.17754     9.70894     8.67138     0.44219     0.98644     0.27019
  E(xc)      -5.83526    -5.69157    -5.78893     0.04254     0.09491     0.02599
  Local     -15.63443   -24.44539   -18.47576    -2.57747    -5.74991    -1.57486
  n-local    -5.11686    -5.62577    -5.28097    -0.15070    -0.33618    -0.09207
  augment     0.25660     0.22368     0.24602    -0.00975    -0.02174    -0.00595
  Kinetic    19.85416    15.24932    18.36921    -1.36327    -3.04131    -0.83293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08735    -0.84284    -0.33095    -0.22368    -0.49903    -0.13665
  in kB      -0.13994    -1.35038    -0.53025    -0.35838    -0.79954    -0.21894
  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.    -0.138      -1.329      -0.468      -0.353      -0.836      -0.229

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.444E+01 -.162E+02 -.990E+01   0.511E+01 0.187E+02 0.114E+02   -.101E+01 -.367E+01 -.225E+01   -.373E-06 -.256E-05 0.744E-06
   0.444E+01 0.162E+02 0.990E+01   -.511E+01 -.187E+02 -.114E+02   0.101E+01 0.367E+01 0.225E+01   0.111E-06 0.281E-05 -.290E-06
 -----------------------------------------------------------------------------------------------
   0.202E-06 -.268E-06 -.483E-06   0.000E+00 0.000E+00 0.000E+00   0.444E-07 -.202E-07 -.926E-07   -.262E-06 0.243E-06 0.454E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09103      5.33238      5.20307        -0.335749     -1.225721     -0.748813
      4.90897      4.66762      4.79693         0.335749      1.225720      0.748813
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352172 eV

  energy  without entropy=       -6.73352172  energy(sigma->0) =       -6.73352172
 d Force =-0.1464689E-05[-0.237E-03, 0.234E-03]  d Energy =-0.3974178E-07-0.142E-05
 d Force =-0.6040712E-05[ 0.359E-02,-0.360E-02]  d Ewald  =-0.6042337E-05 0.162E-08
 


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


    POTLOK:  cpu time      0.1501: real time      0.1502


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733522  see above
  kinetic energy EKIN   =         0.026643
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.18 K)
  nose potential ES     =        -0.002381
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0704: real time      0.0705
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3046: real time      1.3064


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




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


    POTLOK:  cpu time      0.0736: real time      0.0736
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0492: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1140: real time      0.1141
    MIXING:  cpu time      0.1125: real time      0.1125
    --------------------------------------------
      LOOP:  cpu time      0.4128: real time      0.4129

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3351266E-05  (-0.9230355E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.12390E-04    rms(broyden)= 0.12191E-04
  rms(prec ) = 0.27194E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772143
  -Hartree energ DENC   =       -26.55785646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633036
  PAW double counting   =        20.27076173      -20.31574726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841446
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351823 eV

  energy without entropy =       -6.73351823  energy(sigma->0) =       -6.73351823


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




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


    POTLOK:  cpu time      0.0542: real time      0.0543
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1598: real time      0.1598

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6849358E-06  (-0.4868124E-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  =         9.84772143
  -Hartree energ DENC   =       -26.55791698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633871
  PAW double counting   =        20.27085209      -20.31583796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836265
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351891 eV

  energy without entropy =       -6.73351891  energy(sigma->0) =       -6.73351891


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




 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):  -0.3898     alpha+bet : -0.0552

 val. band max:      -10.0741813238   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1703671895   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9038141343
 Fermi energy:        -9.9976546032

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1704      0.00000
      3       0.2028      0.00000
      4       0.9325      0.00000
      5       0.9539      0.00000
      6       1.3580      0.00000
      7       1.3673      0.00000
      8       1.3866      0.00000
      9       1.8258      0.00000
     10       2.2631      0.00000
     11       2.2764      0.00000
     12       2.6610      0.00000
     13       2.7050      0.00000
     14       2.7637      0.00000
     15       2.8523      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   0.006   0.004   0.002
 -4.033  -6.864   0.013   0.007   0.003
  0.006   0.013  -0.330   0.007   0.003
  0.004   0.007   0.007  -0.337   0.002
  0.002   0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.271  -0.158  -0.074
 -0.406   0.059   0.039   0.023   0.011
 -0.271   0.039   0.026   0.015   0.007
 -0.158   0.023   0.015   0.009   0.004
 -0.074   0.011   0.007   0.004   0.002


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


    CHARGE:  cpu time      0.1435: real time      0.1435
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1178: real time      0.1178
    FORHAR:  cpu time      0.0157: real time      0.0158
    MIXING:  cpu time      0.1131: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.77717    10.01996     1.60494     3.47180     7.39441     2.02499
  Hartree     8.18042     9.74770     8.62974     0.45248     0.96372     0.26394
  E(xc)      -5.83500    -5.68794    -5.79284     0.04353     0.09273     0.02539
  Local     -15.65099   -24.66840   -18.23620    -2.63751    -5.61747    -1.53841
  n-local    -5.11782    -5.63866    -5.26714    -0.15421    -0.32843    -0.08994
  augment     0.25655     0.22284     0.24695    -0.00997    -0.02123    -0.00581
  Kinetic    19.84552    15.13278    18.49441    -1.39502    -2.97128    -0.81366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08875    -0.86197    -0.31040    -0.22889    -0.48757    -0.13350
  in kB      -0.14220    -1.38103    -0.49731    -0.36673    -0.78117    -0.21388
  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.    -0.141      -1.361      -0.433      -0.361      -0.817      -0.224

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.449E+01 -.164E+02 -.956E+01   0.517E+01 0.189E+02 0.110E+02   -.102E+01 -.372E+01 -.217E+01   -.172E-05 -.661E-05 0.351E-05
   0.449E+01 0.164E+02 0.956E+01   -.517E+01 -.189E+02 -.110E+02   0.102E+01 0.372E+01 0.217E+01   0.164E-05 0.663E-05 -.318E-05
 -----------------------------------------------------------------------------------------------
   0.146E-06 -.840E-07 -.388E-06   0.000E+00 0.000E+00 0.000E+00   0.880E-07 0.124E-07 -.101E-06   -.802E-07 0.204E-07 0.334E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09208      5.33624      5.19611        -0.339604     -1.239966     -0.723127
      4.90792      4.66376      4.80389         0.339604      1.239966      0.723126
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351891 eV

  energy  without entropy=       -6.73351891  energy(sigma->0) =       -6.73351891
 d Force =-0.1211947E-05[-0.239E-03, 0.237E-03]  d Energy =-0.2808961E-05 0.160E-05
 d Force =-0.6452085E-05[ 0.361E-02,-0.363E-02]  d Ewald  =-0.6453799E-05 0.171E-08
 


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


    POTLOK:  cpu time      0.1485: real time      0.1486


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733519  see above
  kinetic energy EKIN   =         0.026831
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.36 K)
  nose potential ES     =        -0.002564
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0706: real time      0.0706
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3027: real time      1.3045


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




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


    POTLOK:  cpu time      0.0725: real time      0.0726
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1129: real time      0.1136
    MIXING:  cpu time      0.1128: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time      0.4109: real time      0.4117

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2983873E-05  (-0.8550346E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.11641E-04    rms(broyden)= 0.11420E-04
  rms(prec ) = 0.31494E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772825
  -Hartree energ DENC   =       -26.55795171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634454
  PAW double counting   =        20.27076269      -20.31574868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14833677
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351524 eV

  energy without entropy =       -6.73351524  energy(sigma->0) =       -6.73351524


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




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


    POTLOK:  cpu time      0.0542: real time      0.0543
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1599: real time      0.1600

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9796800E-06  (-0.2021061E-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  =         9.84772825
  -Hartree energ DENC   =       -26.55794878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634330
  PAW double counting   =        20.27076999      -20.31575600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14833941
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351622 eV

  energy without entropy =       -6.73351622  energy(sigma->0) =       -6.73351622


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




 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):  -0.3964     alpha+bet : -0.0552

 val. band max:      -10.0741697068   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1758932080   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8982764989
 Fermi energy:        -9.9976597950

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1759      0.00000
      3       0.2021      0.00000
      4       0.9307      0.00000
      5       0.9538      0.00000
      6       1.3448      0.00000
      7       1.3662      0.00000
      8       1.3790      0.00000
      9       1.8114      0.00000
     10       2.2556      0.00000
     11       2.2713      0.00000
     12       2.6531      0.00000
     13       2.7008      0.00000
     14       2.7658      0.00000
     15       2.8357      0.00000
     16       2.8571      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.006   0.004   0.002
 -4.033  -6.864   0.013   0.007   0.003
  0.006   0.013  -0.329   0.006   0.003
  0.004   0.007   0.006  -0.337   0.002
  0.002   0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.274  -0.152  -0.075
 -0.406   0.059   0.040   0.022   0.011
 -0.274   0.040   0.027   0.015   0.007
 -0.152   0.022   0.015   0.008   0.004
 -0.075   0.011   0.007   0.004   0.002


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


    CHARGE:  cpu time      0.1321: real time      0.1322
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1087: real time      0.1087
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1129: real time      0.1130
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.75597    10.30564     1.29806     3.54916     7.20749     1.97358
  Hartree     8.18323     9.78565     8.58897     0.46256     0.93936     0.25724
  E(xc)      -5.83474    -5.68438    -5.79667     0.04450     0.09038     0.02475
  Local     -15.66720   -24.88676   -18.00164    -2.69627    -5.47547    -1.49935
  n-local    -5.11875    -5.65127    -5.25359    -0.15765    -0.32013    -0.08765
  augment     0.25649     0.22203     0.24785    -0.01020    -0.02070    -0.00567
  Kinetic    19.83704    15.01865    18.61699    -1.42610    -2.89618    -0.79300
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09015    -0.88070    -0.29029    -0.23399    -0.47525    -0.13010
  in kB      -0.14444    -1.41104    -0.46509    -0.37489    -0.76144    -0.20844
  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.    -0.143      -1.392      -0.399      -0.370      -0.797      -0.218

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.454E+01 -.166E+02 -.922E+01   0.523E+01 0.191E+02 0.106E+02   -.103E+01 -.376E+01 -.209E+01   -.366E-05 -.127E-04 0.875E-06
   0.454E+01 0.166E+02 0.922E+01   -.523E+01 -.191E+02 -.106E+02   0.103E+01 0.376E+01 0.209E+01   0.398E-05 0.130E-04 -.901E-06
 -----------------------------------------------------------------------------------------------
   -.375E-06 -.118E-06 -.234E-06   0.000E+00 0.000E+00 0.000E+00   -.104E-06 0.198E-07 -.679E-07   0.321E-06 0.286E-06 -.258E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09309      5.33999      5.18905        -0.343334     -1.253743     -0.697004
      4.90691      4.66001      4.81095         0.343334      1.253744      0.697003
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351622 eV

  energy  without entropy=       -6.73351622  energy(sigma->0) =       -6.73351622
 d Force =-0.1669833E-05[-0.242E-03, 0.238E-03]  d Energy =-0.2689129E-05 0.102E-05
 d Force =-0.6819009E-05[ 0.364E-02,-0.365E-02]  d Ewald  =-0.6820798E-05 0.179E-08
 


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


    POTLOK:  cpu time      0.1479: real time      0.1479


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733516  see above
  kinetic energy EKIN   =         0.027003
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.35 K)
  nose potential ES     =        -0.002730
  nose kinetic   EPS    =         0.000029
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2791: real time      1.2815


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




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


    POTLOK:  cpu time      0.0720: real time      0.0720
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1140: real time      0.1140
    MIXING:  cpu time      0.1129: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time      0.4114: real time      0.4115

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5077061E-06  (-0.9209806E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.18295E-04    rms(broyden)= 0.18153E-04
  rms(prec ) = 0.25309E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773539
  -Hartree energ DENC   =       -26.55777395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631413
  PAW double counting   =        20.27092707      -20.31591216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849266
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351575 eV

  energy without entropy =       -6.73351575  energy(sigma->0) =       -6.73351575


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




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


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0632: real time      0.0633
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1599: real time      0.1600

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3055407E-06  (-0.9757002E-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  =         9.84773539
  -Hartree energ DENC   =       -26.55790027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633302
  PAW double counting   =        20.27112262      -20.31610840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838484
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351606 eV

  energy without entropy =       -6.73351606  energy(sigma->0) =       -6.73351606


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




 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):  -0.3902     alpha+bet : -0.0552

 val. band max:      -10.0741924214   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1703588761   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9038335453
 Fermi energy:        -9.9976788094

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1704      0.00000
      3       0.2098      0.00000
      4       0.9329      0.00000
      5       0.9352      0.00000
      6       1.3556      0.00000
      7       1.3669      0.00000
      8       1.3814      0.00000
      9       1.8554      0.00000
     10       2.2615      0.00000
     11       2.2683      0.00000
     12       2.6934      0.00000
     13       2.7084      0.00000
     14       2.7326      0.00000
     15       2.8468      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   0.006   0.003   0.002
 -4.033  -6.864   0.013   0.007   0.004
  0.006   0.013  -0.329   0.006   0.003
  0.003   0.007   0.006  -0.338   0.002
  0.002   0.004   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.277  -0.147  -0.076
 -0.406   0.059   0.040   0.021   0.011
 -0.277   0.040   0.027   0.015   0.008
 -0.147   0.021   0.015   0.008   0.004
 -0.076   0.011   0.008   0.004   0.002


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


    CHARGE:  cpu time      0.1294: real time      0.1294
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1073: real time      0.1073
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1133: real time      0.1134
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.73528    10.58462     0.99840     3.62467     7.00825     1.91881
  Hartree     8.18598     9.82273     8.54916     0.47241     0.91338     0.25009
  E(xc)      -5.83447    -5.68089    -5.80040     0.04545     0.08788     0.02406
  Local     -15.68301   -25.10003   -17.77259    -2.75365    -5.32410    -1.45773
  n-local    -5.11967    -5.66360    -5.24037    -0.16100    -0.31129    -0.08521
  augment     0.25643     0.22124     0.24871    -0.01041    -0.02013    -0.00551
  Kinetic    19.82880    14.90720    18.73673    -1.45646    -2.81607    -0.77097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09148    -0.89899    -0.27061    -0.23899    -0.46208    -0.12647
  in kB      -0.14656    -1.44034    -0.43357    -0.38290    -0.74033    -0.20262
  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.    -0.145      -1.423      -0.365      -0.378      -0.775      -0.212

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.459E+01 -.168E+02 -.887E+01   0.528E+01 0.193E+02 0.102E+02   -.104E+01 -.380E+01 -.201E+01   -.191E-05 -.444E-05 -.493E-05
   0.459E+01 0.168E+02 0.887E+01   -.528E+01 -.193E+02 -.102E+02   0.104E+01 0.380E+01 0.201E+01   0.130E-05 0.481E-05 0.466E-05
 -----------------------------------------------------------------------------------------------
   0.471E-06 -.456E-06 0.199E-06   0.000E+00 0.000E+00 0.000E+00   0.122E-06 -.110E-06 0.683E-07   -.611E-06 0.372E-06 -.270E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09407      5.34361      5.18189        -0.346942     -1.267084     -0.670527
      4.90593      4.65639      4.81811         0.346942      1.267084      0.670527
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351606 eV

  energy  without entropy=       -6.73351606  energy(sigma->0) =       -6.73351606
 d Force =-0.2580475E-05[-0.244E-03, 0.239E-03]  d Energy =-0.1664332E-06-0.241E-05
 d Force =-0.7137515E-05[ 0.366E-02,-0.367E-02]  d Ewald  =-0.7139372E-05 0.186E-08
 


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


    POTLOK:  cpu time      0.1485: real time      0.1485


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733516  see above
  kinetic energy EKIN   =         0.027155
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.11 K)
  nose potential ES     =        -0.002878
  nose kinetic   EPS    =         0.000022
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2763: real time      1.2781


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




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


    POTLOK:  cpu time      0.0838: real time      0.0839
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1193: real time      0.1194
    MIXING:  cpu time      0.1126: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time      0.4216: real time      0.4218

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7786278E-05  (-0.1026043E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394103 magnetization 

 Broyden mixing:
  rms(total) = 0.22475E-04    rms(broyden)= 0.22365E-04
  rms(prec ) = 0.44761E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774280
  -Hartree energ DENC   =       -26.55798396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634779
  PAW double counting   =        20.27193504      -20.31692139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14831467
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350797 eV

  energy without entropy =       -6.73350797  energy(sigma->0) =       -6.73350797


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




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


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1115: real time      0.1115
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.3917: real time      0.3918

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1267713E-05  (-0.1388616E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.10299E-04    rms(broyden)= 0.10284E-04
  rms(prec ) = 0.30766E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9306
  0.9306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774280
  -Hartree energ DENC   =       -26.55784201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632606
  PAW double counting   =        20.27167686      -20.31666243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843694
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350923 eV

  energy without entropy =       -6.73350923  energy(sigma->0) =       -6.73350923


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




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


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1140
    MIXING:  cpu time      0.1138: real time      0.1138
    --------------------------------------------
      LOOP:  cpu time      0.3947: real time      0.3948

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1117842E-05  (-0.5103153E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.78576E-05    rms(broyden)= 0.78567E-05
  rms(prec ) = 0.24573E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3041
  0.9892  3.6190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774280
  -Hartree energ DENC   =       -26.55786231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632863
  PAW double counting   =        20.27172251      -20.31670816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842025
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351035 eV

  energy without entropy =       -6.73351035  energy(sigma->0) =       -6.73351035


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




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


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1140: real time      0.1140
    MIXING:  cpu time      0.1146: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time      0.3955: real time      0.3956

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2764445E-05  (-0.7640949E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.33456E-05    rms(broyden)= 0.33455E-05
  rms(prec ) = 0.55092E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2360
  4.3834  1.0849  1.2397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774280
  -Hartree energ DENC   =       -26.55791513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633570
  PAW double counting   =        20.27180960      -20.31679546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837706
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351312 eV

  energy without entropy =       -6.73351312  energy(sigma->0) =       -6.73351312


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1602: real time      0.1604

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6656257E-07  (-0.4503775E-10)
 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  =         9.84774280
  -Hartree energ DENC   =       -26.55789053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633200
  PAW double counting   =        20.27176097      -20.31674671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839814
  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


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




 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):  -0.3864     alpha+bet : -0.0552

 val. band max:      -10.0741990685   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1676617764   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9065372921
 Fermi energy:        -9.9976221779

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1677      0.00000
      3       0.2076      0.00000
      4       0.9337      0.00000
      5       0.9378      0.00000
      6       1.3579      0.00000
      7       1.3707      0.00000
      8       1.3913      0.00000
      9       1.8665      0.00000
     10       2.2554      0.00000
     11       2.2742      0.00000
     12       2.6886      0.00000
     13       2.7081      0.00000
     14       2.7371      0.00000
     15       2.8504      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   0.006   0.003   0.002
 -4.033  -6.864   0.013   0.007   0.004
  0.006   0.013  -0.329   0.006   0.003
  0.003   0.007   0.006  -0.338   0.002
  0.002   0.004   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.280  -0.141  -0.077
 -0.406   0.059   0.041   0.020   0.011
 -0.280   0.041   0.028   0.014   0.008
 -0.141   0.020   0.014   0.007   0.004
 -0.077   0.011   0.008   0.004   0.002


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


    CHARGE:  cpu time      0.1473: real time      0.1473
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1086: real time      0.1087
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1260: real time      0.1261
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.71515    10.85625     0.70664     3.69818     6.79699     1.86076
  Hartree     8.18865     9.85881     8.51039     0.48199     0.88585     0.24253
  E(xc)      -5.83422    -5.67751    -5.80404     0.04637     0.08523     0.02333
  Local     -15.69840   -25.30765   -17.54957    -2.80949    -5.16361    -1.41363
  n-local    -5.12055    -5.67559    -5.22749    -0.16427    -0.30191    -0.08263
  augment     0.25637     0.22046     0.24951    -0.01062    -0.01952    -0.00534
  Kinetic    19.82074    14.79867    18.85327    -1.48599    -2.73119    -0.74765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09282    -0.91681    -0.25153    -0.24383    -0.44815    -0.12264
  in kB      -0.14871    -1.46889    -0.40300    -0.39066    -0.71802    -0.19649
  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.    -0.148      -1.453      -0.333      -0.386      -0.752      -0.206

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.463E+01 -.169E+02 -.852E+01   0.533E+01 0.195E+02 0.980E+01   -.105E+01 -.384E+01 -.193E+01   -.122E-05 -.360E-05 -.262E-05
   0.463E+01 0.169E+02 0.852E+01   -.533E+01 -.195E+02 -.980E+01   0.105E+01 0.384E+01 0.193E+01   0.119E-05 0.350E-05 0.256E-05
 -----------------------------------------------------------------------------------------------
   0.384E-07 0.135E-06 0.596E-07   0.000E+00 0.000E+00 0.000E+00   0.672E-08 0.973E-08 0.894E-08   -.262E-07 -.954E-07 -.570E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09502      5.34709      5.17464        -0.350403     -1.279889     -0.643711
      4.90498      4.65291      4.82536         0.350403      1.279889      0.643711
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351318 eV

  energy  without entropy=       -6.73351318  energy(sigma->0) =       -6.73351318
 d Force =-0.3353775E-05[-0.246E-03, 0.239E-03]  d Energy =-0.2875257E-05-0.479E-06
 d Force =-0.7404064E-05[ 0.368E-02,-0.369E-02]  d Ewald  =-0.7405972E-05 0.191E-08
 


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


    POTLOK:  cpu time      0.1486: real time      0.1486


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733513  see above
  kinetic energy EKIN   =         0.027284
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.61 K)
  nose potential ES     =        -0.003004
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      2.5010: real time      2.5030


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




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


    POTLOK:  cpu time      0.0726: real time      0.0727
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1127: real time      0.1128
    MIXING:  cpu time      0.1127: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time      0.4108: real time      0.4109

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7108909E-05  (-0.8000853E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.17505E-04    rms(broyden)= 0.17389E-04
  rms(prec ) = 0.35323E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775042
  -Hartree energ DENC   =       -26.55775665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631646
  PAW double counting   =        20.27247092      -20.31745602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851757
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350601 eV

  energy without entropy =       -6.73350601  energy(sigma->0) =       -6.73350601


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




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


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1139
    MIXING:  cpu time      0.1131: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time      0.3872: real time      0.3873

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1049602E-05  (-0.1025657E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.93818E-05    rms(broyden)= 0.93704E-05
  rms(prec ) = 0.25092E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1281
  1.1281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775042
  -Hartree energ DENC   =       -26.55786453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633141
  PAW double counting   =        20.27267368      -20.31765933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842513
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350706 eV

  energy without entropy =       -6.73350706  energy(sigma->0) =       -6.73350706


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




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


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1110
    MIXING:  cpu time      0.1136: real time      0.1136
    --------------------------------------------
      LOOP:  cpu time      0.3919: real time      0.3920

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1063404E-05  (-0.6963532E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.62805E-05    rms(broyden)= 0.62796E-05
  rms(prec ) = 0.18274E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0734
  1.0634  3.0834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775042
  -Hartree energ DENC   =       -26.55786871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633071
  PAW double counting   =        20.27266465      -20.31765037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842125
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350812 eV

  energy without entropy =       -6.73350812  energy(sigma->0) =       -6.73350812


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




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


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1121: real time      0.1121
    MIXING:  cpu time      0.1156: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time      0.3879: real time      0.3881

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1635790E-05  (-0.4684441E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.26223E-05    rms(broyden)= 0.26220E-05
  rms(prec ) = 0.43377E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1110
  3.8320  1.0752  1.4258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775042
  -Hartree energ DENC   =       -26.55786460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632784
  PAW double counting   =        20.27265071      -20.31763644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842412
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350976 eV

  energy without entropy =       -6.73350976  energy(sigma->0) =       -6.73350976


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




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


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1600: real time      0.1601

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6951197E-07  (-0.5049472E-10)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775042
  -Hartree energ DENC   =       -26.55786831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632837
  PAW double counting   =        20.27266006      -20.31764577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842102
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350983 eV

  energy without entropy =       -6.73350983  energy(sigma->0) =       -6.73350983


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




 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):  -0.3876     alpha+bet : -0.0552

 val. band max:      -10.0742105100   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1685458678   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9056646422
 Fermi energy:        -9.9976037878

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1685      0.00000
      3       0.2075      0.00000
      4       0.9340      0.00000
      5       0.9397      0.00000
      6       1.3482      0.00000
      7       1.3745      0.00000
      8       1.3926      0.00000
      9       1.8471      0.00000
     10       2.2704      0.00000
     11       2.2780      0.00000
     12       2.6832      0.00000
     13       2.7075      0.00000
     14       2.7432      0.00000
     15       2.8421      0.00000
     16       2.8734      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.006   0.003   0.002
 -4.033  -6.864   0.013   0.006   0.004
  0.006   0.013  -0.329   0.006   0.003
  0.003   0.006   0.006  -0.338   0.002
  0.002   0.004   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.282  -0.135  -0.077
 -0.406   0.059   0.041   0.020   0.011
 -0.282   0.041   0.029   0.014   0.008
 -0.135   0.020   0.014   0.007   0.004
 -0.077   0.011   0.008   0.004   0.002


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


    CHARGE:  cpu time      0.1315: real time      0.1316
    FORLOC:  cpu time      0.0091: real time      0.0091
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1088: real time      0.1088
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1148: real time      0.1149
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.69562    11.11992     0.42344     3.76951     6.57408     1.79954
  Hartree     8.19125     9.89384     8.47277     0.49128     0.85680     0.23455
  E(xc)      -5.83398    -5.67421    -5.80756     0.04727     0.08244     0.02256
  Local     -15.71333   -25.50920   -17.33310    -2.86367    -4.99428    -1.36712
  n-local    -5.12141    -5.68724    -5.21499    -0.16744    -0.29201    -0.07991
  augment     0.25631     0.21972     0.25028    -0.01083    -0.01888    -0.00517
  Kinetic    19.81295    14.69335    18.96641    -1.51466    -2.64162    -0.72305
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09409    -0.93408    -0.23300    -0.24854    -0.43347    -0.11860
  in kB      -0.15075    -1.49656    -0.37331    -0.39820    -0.69449    -0.19001
  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.    -0.150      -1.482      -0.302      -0.394      -0.727      -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
 -----------------------------------------------------------------------------------------------
   -.468E+01 -.171E+02 -.816E+01   0.538E+01 0.197E+02 0.939E+01   -.106E+01 -.387E+01 -.185E+01   -.242E-06 -.145E-05 -.165E-06
   0.468E+01 0.171E+02 0.816E+01   -.538E+01 -.197E+02 -.939E+01   0.106E+01 0.387E+01 0.185E+01   0.159E-06 0.149E-05 0.853E-07
 -----------------------------------------------------------------------------------------------
   0.804E-07 -.262E-07 0.851E-07   0.000E+00 0.000E+00 0.000E+00   0.259E-07 -.132E-07 0.253E-07   -.833E-07 0.391E-07 -.798E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09592      5.35045      5.16729        -0.353732     -1.292217     -0.616671
      4.90408      4.64955      4.83271         0.353732      1.292217      0.616671
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350983 eV

  energy  without entropy=       -6.73350983  energy(sigma->0) =       -6.73350983
 d Force =-0.3308280E-05[-0.246E-03, 0.240E-03]  d Energy =-0.3357163E-05 0.489E-07
 d Force =-0.7615651E-05[ 0.369E-02,-0.371E-02]  d Ewald  =-0.7617600E-05 0.195E-08
 


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


    POTLOK:  cpu time      0.1497: real time      0.1497


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733510  see above
  kinetic energy EKIN   =         0.027389
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.83 K)
  nose potential ES     =        -0.003106
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.4496: real time      2.4517


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




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


    POTLOK:  cpu time      0.0719: real time      0.0720
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1135: real time      0.1135
    MIXING:  cpu time      0.1130: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time      0.4115: real time      0.4116

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3111535E-05  (-0.6885988E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.88603E-05    rms(broyden)= 0.85582E-05
  rms(prec ) = 0.14516E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775819
  -Hartree energ DENC   =       -26.55792360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633632
  PAW double counting   =        20.27384595      -20.31883193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837799
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350664 eV

  energy without entropy =       -6.73350664  energy(sigma->0) =       -6.73350664


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




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


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1672: real time      0.1672

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2716403E-06  (-0.3450232E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775819
  -Hartree energ DENC   =       -26.55787011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632833
  PAW double counting   =        20.27374009      -20.31872577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842407
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350692 eV

  energy without entropy =       -6.73350692  energy(sigma->0) =       -6.73350692


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




 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):  -0.3906     alpha+bet : -0.0552

 val. band max:      -10.0742120372   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1704753228   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9037367145
 Fermi energy:        -9.9976359198

 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       0.2100      0.00000
      4       0.9328      0.00000
      5       0.9353      0.00000
      6       1.3443      0.00000
      7       1.3727      0.00000
      8       1.3857      0.00000
      9       1.8478      0.00000
     10       2.2621      0.00000
     11       2.2745      0.00000
     12       2.6924      0.00000
     13       2.7070      0.00000
     14       2.7348      0.00000
     15       2.8355      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   0.007   0.003   0.002
 -4.033  -6.864   0.013   0.006   0.004
  0.007   0.013  -0.328   0.006   0.003
  0.003   0.006   0.006  -0.338   0.002
  0.002   0.004   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.285  -0.129  -0.078
 -0.406   0.059   0.041   0.019   0.011
 -0.285   0.041   0.029   0.013   0.008
 -0.129   0.019   0.013   0.006   0.004
 -0.078   0.011   0.008   0.004   0.002


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


    CHARGE:  cpu time      0.1294: real time      0.1294
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1078: real time      0.1078
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1131: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.67674    11.37502     0.14947     3.83849     6.33993     1.73525
  Hartree     8.19376     9.92773     8.43638     0.50027     0.82628     0.22617
  E(xc)      -5.83374    -5.67104    -5.81098     0.04813     0.07950     0.02176
  Local     -15.72777   -25.70419   -17.12369    -2.91608    -4.81639    -1.31828
  n-local    -5.12225    -5.69851    -5.20289    -0.17050    -0.28161    -0.07705
  augment     0.25625     0.21901     0.25104    -0.01102    -0.01821    -0.00498
  Kinetic    19.80540    14.59145    19.07585    -1.54238    -2.54752    -0.69721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09533    -0.95079    -0.21508    -0.25309    -0.41802    -0.11435
  in kB      -0.15274    -1.52333    -0.34459    -0.40549    -0.66974    -0.18321
  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.    -0.152      -1.510      -0.271      -0.402      -0.701      -0.192

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.472E+01 -.172E+02 -.780E+01   0.543E+01 0.198E+02 0.897E+01   -.107E+01 -.391E+01 -.177E+01   -.734E-06 -.383E-05 -.234E-05
   0.472E+01 0.172E+02 0.780E+01   -.543E+01 -.198E+02 -.897E+01   0.107E+01 0.391E+01 0.177E+01   0.406E-06 0.377E-05 0.219E-05
 -----------------------------------------------------------------------------------------------
   0.320E-06 0.138E-06 0.226E-06   0.000E+00 0.000E+00 0.000E+00   0.103E-06 -.265E-07 0.737E-07   -.329E-06 -.603E-07 -.151E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09679      5.35366      5.15987        -0.356918     -1.304023     -0.589380
      4.90321      4.64634      4.84013         0.356918      1.304023      0.589380
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350692 eV

  energy  without entropy=       -6.73350692  energy(sigma->0) =       -6.73350692
 d Force =-0.2236257E-05[-0.246E-03, 0.241E-03]  d Energy =-0.2909407E-05 0.673E-06
 d Force =-0.7769977E-05[ 0.371E-02,-0.372E-02]  d Ewald  =-0.7771952E-05 0.197E-08
 


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


    POTLOK:  cpu time      0.1601: real time      0.1602


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733507  see above
  kinetic energy EKIN   =         0.027468
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.75 K)
  nose potential ES     =        -0.003183
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
    WAVPRE:  cpu time      0.0788: real time      0.0789
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3041: real time      1.3059


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




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


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1177: real time      0.1177
    MIXING:  cpu time      0.1128: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time      0.4099: real time      0.4100

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1770073E-05  (-0.6223862E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.91663E-05    rms(broyden)= 0.87995E-05
  rms(prec ) = 0.18539E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776607
  -Hartree energ DENC   =       -26.55786122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632674
  PAW double counting   =        20.27480240      -20.31978794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843734
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350487 eV

  energy without entropy =       -6.73350487  energy(sigma->0) =       -6.73350487


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




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


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1671: real time      0.1672

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5206414E-06  (-0.1286562E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776607
  -Hartree energ DENC   =       -26.55784415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632418
  PAW double counting   =        20.27477344      -20.31975889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845247
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350539 eV

  energy without entropy =       -6.73350539  energy(sigma->0) =       -6.73350539


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




 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):  -0.3916     alpha+bet : -0.0552

 val. band max:      -10.0742262333   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1710902972   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9031359361
 Fermi energy:        -9.9976598201

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1711      0.00000
      3       0.2113      0.00000
      4       0.9304      0.00000
      5       0.9348      0.00000
      6       1.3435      0.00000
      7       1.3717      0.00000
      8       1.3838      0.00000
      9       1.8493      0.00000
     10       2.2579      0.00000
     11       2.2726      0.00000
     12       2.6962      0.00000
     13       2.7062      0.00000
     14       2.7318      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   0.007   0.003   0.002
 -4.033  -6.864   0.013   0.006   0.004
  0.007   0.013  -0.328   0.005   0.003
  0.003   0.006   0.005  -0.339   0.001
  0.002   0.004   0.003   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.287  -0.123  -0.079
 -0.406   0.059   0.042   0.018   0.011
 -0.287   0.042   0.030   0.013   0.008
 -0.123   0.018   0.013   0.005   0.003
 -0.079   0.011   0.008   0.003   0.002


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


    CHARGE:  cpu time      0.1304: real time      0.1304
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1081: real time      0.1081
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.65855    11.62097    -0.11465     3.90497     6.09497     1.66803
  Hartree     8.19618     9.96041     8.40130     0.50894     0.79435     0.21741
  E(xc)      -5.83351    -5.66797    -5.81426     0.04897     0.07643     0.02092
  Local     -15.74167   -25.89220   -16.92181    -2.96659    -4.63030    -1.26721
  n-local    -5.12305    -5.70938    -5.19124    -0.17346    -0.27073    -0.07406
  augment     0.25621     0.21832     0.25179    -0.01121    -0.01751    -0.00479
  Kinetic    19.79816    14.49322    19.18138    -1.56910    -2.44909    -0.67020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09650    -0.96688    -0.19775    -0.25748    -0.40188    -0.10991
  in kB      -0.15460    -1.54911    -0.31683    -0.41253    -0.64388    -0.17610
  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.    -0.154      -1.537      -0.242      -0.409      -0.674      -0.184

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.476E+01 -.174E+02 -.743E+01   0.548E+01 0.200E+02 0.855E+01   -.108E+01 -.394E+01 -.168E+01   0.165E-05 0.445E-05 0.786E-07
   0.476E+01 0.174E+02 0.743E+01   -.548E+01 -.200E+02 -.855E+01   0.108E+01 0.394E+01 0.168E+01   -.187E-05 -.453E-05 -.275E-06
 -----------------------------------------------------------------------------------------------
   0.350E-06 0.739E-07 0.353E-06   0.000E+00 0.000E+00 0.000E+00   0.137E-06 -.627E-08 0.114E-06   -.219E-06 -.840E-07 -.196E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09762      5.35673      5.15237        -0.359967     -1.315331     -0.561822
      4.90238      4.64327      4.84763         0.359967      1.315331      0.561822
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350539 eV

  energy  without entropy=       -6.73350539  energy(sigma->0) =       -6.73350539
 d Force =-0.7699531E-06[-0.245E-03, 0.243E-03]  d Energy =-0.1521072E-05 0.751E-06
 d Force =-0.7865413E-05[ 0.372E-02,-0.373E-02]  d Ewald  =-0.7877251E-05 0.118E-07
 


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


    POTLOK:  cpu time      0.1486: real time      0.1486


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733505  see above
  kinetic energy EKIN   =         0.027521
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.37 K)
  nose potential ES     =        -0.003234
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2924: real time      1.2942


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




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


    POTLOK:  cpu time      0.0724: real time      0.0725
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1116: real time      0.1116
    MIXING:  cpu time      0.1127: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time      0.4025: real time      0.4026

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1268404E-05  (-0.5953466E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.79827E-05    rms(broyden)= 0.76324E-05
  rms(prec ) = 0.14132E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777397
  -Hartree energ DENC   =       -26.55786098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632602
  PAW double counting   =        20.27575514      -20.32074067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844604
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350614 eV

  energy without entropy =       -6.73350614  energy(sigma->0) =       -6.73350614


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0542: real time      0.0542
    SETDIJ:  cpu time      0.0634: real time      0.0635
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1600: real time      0.1602

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2123330E-06  (-0.3480416E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777397
  -Hartree energ DENC   =       -26.55786637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632686
  PAW double counting   =        20.27576794      -20.32075351
  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  =        -6.73350635 eV

  energy without entropy =       -6.73350635  energy(sigma->0) =       -6.73350635


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




 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):  -0.3889     alpha+bet : -0.0552

 val. band max:      -10.0742208336   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688803181   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9053405155
 Fermi energy:        -9.9976351554

 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       0.2109      0.00000
      4       0.9311      0.00000
      5       0.9347      0.00000
      6       1.3459      0.00000
      7       1.3752      0.00000
      8       1.3875      0.00000
      9       1.8606      0.00000
     10       2.2596      0.00000
     11       2.2720      0.00000
     12       2.6989      0.00000
     13       2.7051      0.00000
     14       2.7324      0.00000
     15       2.8371      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   0.007   0.003   0.002
 -4.033  -6.864   0.013   0.005   0.004
  0.007   0.013  -0.328   0.005   0.004
  0.003   0.005   0.005  -0.339   0.001
  0.002   0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.290  -0.117  -0.079
 -0.406   0.059   0.042   0.017   0.012
 -0.290   0.042   0.030   0.012   0.008
 -0.117   0.017   0.012   0.005   0.003
 -0.079   0.012   0.008   0.003   0.002


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


    CHARGE:  cpu time      0.1287: real time      0.1287
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1080: real time      0.1080
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1237: real time      0.1237
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.64109    11.85720    -0.36833     3.96880     5.83972     1.59800
  Hartree     8.19850     9.99179     8.36759     0.51725     0.76109     0.20828
  E(xc)      -5.83329    -5.66502    -5.81743     0.04977     0.07323     0.02004
  Local     -15.75502   -26.07277   -16.72790    -3.01508    -4.43639    -1.21400
  n-local    -5.12383    -5.71981    -5.18004    -0.17630    -0.25940    -0.07095
  augment     0.25616     0.21767     0.25254    -0.01139    -0.01679    -0.00459
  Kinetic    19.79118    14.39884    19.28271    -1.59475    -2.34653    -0.64206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09764    -0.98236    -0.18111    -0.26169    -0.38506    -0.10529
  in kB      -0.15643    -1.57392    -0.29017    -0.41927    -0.61694    -0.16870
  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.    -0.156      -1.563      -0.214      -0.416      -0.646      -0.177

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.480E+01 -.175E+02 -.706E+01   0.552E+01 0.202E+02 0.813E+01   -.109E+01 -.398E+01 -.160E+01   0.901E-06 0.142E-05 -.543E-06
   0.480E+01 0.175E+02 0.706E+01   -.552E+01 -.202E+02 -.813E+01   0.109E+01 0.398E+01 0.160E+01   -.372E-06 -.168E-05 0.447E-06
 -----------------------------------------------------------------------------------------------
   -.349E-06 0.655E-07 0.508E-07   0.000E+00 0.000E+00 0.000E+00   -.625E-07 0.440E-07 0.213E-07   0.529E-06 -.261E-06 -.962E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09841      5.35965      5.14480        -0.362868     -1.326116     -0.533979
      4.90159      4.64035      4.85520         0.362868      1.326116      0.533979
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350635 eV

  energy  without entropy=       -6.73350635  energy(sigma->0) =       -6.73350635
 d Force = 0.4130954E-06[-0.244E-03, 0.245E-03]  d Energy = 0.9600959E-06-0.547E-06
 d Force =-0.7900706E-05[ 0.372E-02,-0.374E-02]  d Ewald  =-0.7902687E-05 0.198E-08
 


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


    POTLOK:  cpu time      0.1494: real time      0.1494


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733506  see above
  kinetic energy EKIN   =         0.027546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.66 K)
  nose potential ES     =        -0.003257
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2788: real time      1.2806


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0736
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1111: real time      0.1112
    MIXING:  cpu time      0.1126: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time      0.4097: real time      0.4099

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4340851E-06  (-0.6180392E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.97080E-05    rms(broyden)= 0.93978E-05
  rms(prec ) = 0.15659E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778185
  -Hartree energ DENC   =       -26.55793406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633793
  PAW double counting   =        20.27661711      -20.32160324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839260
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350658 eV

  energy without entropy =       -6.73350658  energy(sigma->0) =       -6.73350658


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0631: real time      0.0631
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1598: real time      0.1599

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3764567E-06  (-0.1481542E-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  =         9.84778185
  -Hartree energ DENC   =       -26.55789697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633209
  PAW double counting   =        20.27656548      -20.32155135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842448
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350695 eV

  energy without entropy =       -6.73350695  energy(sigma->0) =       -6.73350695


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




 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:      -10.0742122395   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1694209475   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9047912921
 Fermi energy:        -9.9976422326

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1694      0.00000
      3       0.2066      0.00000
      4       0.9339      0.00000
      5       0.9389      0.00000
      6       1.3532      0.00000
      7       1.3735      0.00000
      8       1.3872      0.00000
      9       1.8572      0.00000
     10       2.2528      0.00000
     11       2.2693      0.00000
     12       2.6826      0.00000
     13       2.7066      0.00000
     14       2.7415      0.00000
     15       2.8495      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   0.007   0.003   0.002
 -4.033  -6.864   0.014   0.005   0.004
  0.007   0.014  -0.328   0.005   0.004
  0.003   0.005   0.005  -0.339   0.001
  0.002   0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.292  -0.110  -0.080
 -0.406   0.059   0.043   0.016   0.012
 -0.292   0.043   0.031   0.012   0.008
 -0.110   0.016   0.012   0.004   0.003
 -0.080   0.012   0.008   0.003   0.002


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


    CHARGE:  cpu time      0.1312: real time      0.1312
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1082: real time      0.1083
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1131: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.62440    12.08318    -0.61100     4.02984     5.57472     1.52532
  Hartree     8.20071    10.02182     8.33534     0.52521     0.72655     0.19881
  E(xc)      -5.83309    -5.66221    -5.82046     0.05053     0.06990     0.01913
  Local     -15.76777   -26.24551   -16.54240    -3.06145    -4.23507    -1.15879
  n-local    -5.12456    -5.72979    -5.16932    -0.17901    -0.24763    -0.06772
  augment     0.25612     0.21704     0.25326    -0.01157    -0.01603    -0.00438
  Kinetic    19.78450    14.30853    19.37966    -1.61928    -2.24007    -0.61287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09875    -0.99720    -0.16518    -0.26572    -0.36762    -0.10050
  in kB      -0.15822    -1.59769    -0.26465    -0.42573    -0.58900    -0.16102
  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.    -0.157      -1.587      -0.187      -0.423      -0.617      -0.169

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.484E+01 -.177E+02 -.669E+01   0.557E+01 0.203E+02 0.770E+01   -.110E+01 -.401E+01 -.152E+01   -.168E-05 -.382E-05 0.133E-05
   0.484E+01 0.177E+02 0.669E+01   -.557E+01 -.203E+02 -.770E+01   0.110E+01 0.401E+01 0.152E+01   0.132E-05 0.432E-05 -.822E-06
 -----------------------------------------------------------------------------------------------
   0.646E-07 -.249E-06 -.456E-06   0.000E+00 0.000E+00 0.000E+00   0.142E-07 -.515E-07 -.117E-06   -.355E-06 0.491E-06 0.503E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09916      5.36242      5.13717        -0.365627     -1.336377     -0.505825
      4.90084      4.63758      4.86283         0.365627      1.336377      0.505825
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350695 eV

  energy  without entropy=       -6.73350695  energy(sigma->0) =       -6.73350695
 d Force = 0.6181623E-06[-0.245E-03, 0.246E-03]  d Energy = 0.5982088E-06 0.200E-07
 d Force =-0.7875232E-05[ 0.372E-02,-0.374E-02]  d Ewald  =-0.7877193E-05 0.196E-08
 


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


    POTLOK:  cpu time      0.1483: real time      0.1483


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733507  see above
  kinetic energy EKIN   =         0.027541
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.60 K)
  nose potential ES     =        -0.003252
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0706: real time      0.0706
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2771: real time      1.2789


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0730
    SETDIJ:  cpu time      0.0632: real time      0.0633
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1125: real time      0.1125
    MIXING:  cpu time      0.1127: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time      0.4107: real time      0.4108

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7175507E-06  (-0.5883810E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.13394E-04    rms(broyden)= 0.13192E-04
  rms(prec ) = 0.25019E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778964
  -Hartree energ DENC   =       -26.55783352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632374
  PAW double counting   =        20.27700866      -20.32199407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848674
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350586 eV

  energy without entropy =       -6.73350586  energy(sigma->0) =       -6.73350586


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1667: real time      0.1668

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4876045E-06  (-0.7522345E-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  =         9.84778964
  -Hartree energ DENC   =       -26.55791003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633453
  PAW double counting   =        20.27712354      -20.32210936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842109
  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


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




 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):  -0.3911     alpha+bet : -0.0552

 val. band max:      -10.0742105434   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720632934   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9021472500
 Fermi energy:        -9.9976904308

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1721      0.00000
      3       0.2054      0.00000
      4       0.9330      0.00000
      5       0.9414      0.00000
      6       1.3510      0.00000
      7       1.3671      0.00000
      8       1.3867      0.00000
      9       1.8524      0.00000
     10       2.2523      0.00000
     11       2.2680      0.00000
     12       2.6751      0.00000
     13       2.7080      0.00000
     14       2.7469      0.00000
     15       2.8441      0.00000
     16       2.8588      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.007   0.002   0.002
 -4.033  -6.864   0.014   0.005   0.004
  0.007   0.014  -0.328   0.005   0.004
  0.002   0.005   0.005  -0.339   0.001
  0.002   0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.294  -0.104  -0.080
 -0.406   0.059   0.043   0.015   0.012
 -0.294   0.043   0.031   0.011   0.008
 -0.104   0.015   0.011   0.004   0.003
 -0.080   0.012   0.008   0.003   0.002


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


    CHARGE:  cpu time      0.1296: real time      0.1297
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1079: real time      0.1079
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1129: real time      0.1130
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.60852    12.29843    -0.84212     4.08795     5.30054     1.45015
  Hartree     8.20282    10.05042     8.30464     0.53278     0.69083     0.18901
  E(xc)      -5.83290    -5.65953    -5.82334     0.05126     0.06647     0.01818
  Local     -15.77991   -26.41006   -16.36574    -3.10560    -4.02680    -1.10169
  n-local    -5.12527    -5.73931    -5.15912    -0.18159    -0.23545    -0.06438
  augment     0.25607     0.21642     0.25393    -0.01175    -0.01523    -0.00416
  Kinetic    19.77817    14.22255    19.47201    -1.64263    -2.12992    -0.58267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09978    -1.01132    -0.14999    -0.26957    -0.34957    -0.09554
  in kB      -0.15987    -1.62031    -0.24031    -0.43190    -0.56007    -0.15308
  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.    -0.159      -1.611      -0.162      -0.429      -0.587      -0.160

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.487E+01 -.178E+02 -.631E+01   0.561E+01 0.205E+02 0.727E+01   -.110E+01 -.404E+01 -.143E+01   -.595E-06 0.972E-06 0.213E-05
   0.487E+01 0.178E+02 0.631E+01   -.561E+01 -.205E+02 -.727E+01   0.110E+01 0.404E+01 0.143E+01   0.290E-06 -.117E-05 -.311E-05
 -----------------------------------------------------------------------------------------------
   0.433E-06 0.279E-06 0.616E-06   0.000E+00 0.000E+00 0.000E+00   0.742E-07 0.680E-07 0.489E-07   -.305E-06 -.195E-06 -.971E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09987      5.36505      5.12949        -0.368240     -1.346108     -0.477474
      4.90013      4.63495      4.87051         0.368240      1.346108      0.477473
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350635 eV

  energy  without entropy=       -6.73350635  energy(sigma->0) =       -6.73350635
 d Force = 0.5690769E-07[-0.245E-03, 0.245E-03]  d Energy =-0.6064028E-06 0.663E-06
 d Force =-0.7789225E-05[ 0.372E-02,-0.374E-02]  d Ewald  =-0.7791150E-05 0.193E-08
 


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


    POTLOK:  cpu time      0.1485: real time      0.1486


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733506  see above
  kinetic energy EKIN   =         0.027507
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.20 K)
  nose potential ES     =        -0.003219
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2827: real time      1.2843


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0726
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1118: real time      0.1118
    MIXING:  cpu time      0.1128: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time      0.4097: real time      0.4098

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5605457E-06  (-0.4994832E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.15237E-04    rms(broyden)= 0.15038E-04
  rms(prec ) = 0.26601E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779728
  -Hartree energ DENC   =       -26.55795638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634110
  PAW double counting   =        20.27737181      -20.32235785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838769
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350530 eV

  energy without entropy =       -6.73350530  energy(sigma->0) =       -6.73350530


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0631: real time      0.0631
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1598: real time      0.1599

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3409229E-06  (-0.1483212E-08)
 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  =         9.84779728
  -Hartree energ DENC   =       -26.55790531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633310
  PAW double counting   =        20.27727524      -20.32226103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843136
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350564 eV

  energy without entropy =       -6.73350564  energy(sigma->0) =       -6.73350564


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




 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):  -0.3920     alpha+bet : -0.0552

 val. band max:      -10.0742156779   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1731511155   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9010645624
 Fermi energy:        -9.9976940240

 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       0.2056      0.00000
      4       0.9327      0.00000
      5       0.9415      0.00000
      6       1.3481      0.00000
      7       1.3660      0.00000
      8       1.3866      0.00000
      9       1.8463      0.00000
     10       2.2568      0.00000
     11       2.2680      0.00000
     12       2.6748      0.00000
     13       2.7076      0.00000
     14       2.7477      0.00000
     15       2.8404      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   0.007   0.002   0.002
 -4.033  -6.864   0.014   0.005   0.004
  0.007   0.014  -0.327   0.004   0.004
  0.002   0.005   0.004  -0.339   0.001
  0.002   0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.296  -0.098  -0.081
 -0.406   0.059   0.043   0.014   0.012
 -0.296   0.043   0.031   0.010   0.009
 -0.098   0.014   0.010   0.003   0.003
 -0.081   0.012   0.009   0.003   0.002


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


    CHARGE:  cpu time      0.1320: real time      0.1321
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1078: real time      0.1079
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1133: real time      0.1133
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.59349    12.50248    -1.06120     4.14301     5.01783     1.37267
  Hartree     8.20482    10.07753     8.27553     0.53996     0.65398     0.17891
  E(xc)      -5.83271    -5.65699    -5.82607     0.05195     0.06293     0.01721
  Local     -15.79141   -26.56602   -16.19828    -3.14742    -3.81202    -1.04282
  n-local    -5.12593    -5.74832    -5.14944    -0.18404    -0.22290    -0.06093
  augment     0.25603     0.21584     0.25456    -0.01191    -0.01442    -0.00394
  Kinetic    19.77215    14.14103    19.55952    -1.66475    -2.01631    -0.55153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10078    -1.02470    -0.13564    -0.27320    -0.33092    -0.09043
  in kB      -0.16148    -1.64174    -0.21732    -0.43772    -0.53019    -0.14489
  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.    -0.161      -1.634      -0.138      -0.436      -0.556      -0.152

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.490E+01 -.179E+02 -.594E+01   0.564E+01 0.206E+02 0.683E+01   -.111E+01 -.406E+01 -.135E+01   -.404E-06 0.165E-05 -.629E-06
   0.490E+01 0.179E+02 0.594E+01   -.564E+01 -.206E+02 -.683E+01   0.111E+01 0.406E+01 0.135E+01   0.220E-06 -.213E-05 0.891E-07
 -----------------------------------------------------------------------------------------------
   0.253E-06 0.671E-06 0.674E-06   0.000E+00 0.000E+00 0.000E+00   -.228E-08 -.733E-08 0.256E-06   -.184E-06 -.476E-06 -.540E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10053      5.36752      5.12176        -0.370681     -1.355214     -0.448932
      4.89947      4.63248      4.87824         0.370681      1.355214      0.448933
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350564 eV

  energy  without entropy=       -6.73350564  energy(sigma->0) =       -6.73350564
 d Force =-0.5205278E-06[-0.245E-03, 0.244E-03]  d Energy =-0.7072273E-06 0.187E-06
 d Force =-0.7643765E-05[ 0.371E-02,-0.373E-02]  d Ewald  =-0.7645642E-05 0.188E-08
 


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


    POTLOK:  cpu time      0.1493: real time      0.1493


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733506  see above
  kinetic energy EKIN   =         0.027442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.45 K)
  nose potential ES     =        -0.003159
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
    WAVPRE:  cpu time      0.0702: real time      0.0702
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0082: real time      0.0083
     LOOP+:  cpu time      1.2779: real time      1.2794


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0721: real time      0.0722
    SETDIJ:  cpu time      0.0631: real time      0.0631
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1108: real time      0.1108
    MIXING:  cpu time      0.1136: real time      0.1136
    --------------------------------------------
      LOOP:  cpu time      0.4019: real time      0.4020

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6236725E-06  (-0.3773515E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.59222E-05    rms(broyden)= 0.54088E-05
  rms(prec ) = 0.13865E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780473
  -Hartree energ DENC   =       -26.55783957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632153
  PAW double counting   =        20.27706416      -20.32204956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849238
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350467 eV

  energy without entropy =       -6.73350467  energy(sigma->0) =       -6.73350467


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0631: real time      0.0631
     EDDAV:  cpu time      0.0568: real time      0.0568
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1743: real time      0.1744

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3414297E-06  (-0.6538485E-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  =         9.84780473
  -Hartree energ DENC   =       -26.55785982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632457
  PAW double counting   =        20.27710857      -20.32209409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847540
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350502 eV

  energy without entropy =       -6.73350502  energy(sigma->0) =       -6.73350502


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




 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:      -10.0742377008   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1718160119   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9024216889
 Fermi energy:        -9.9976995940

 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       0.2090      0.00000
      4       0.9332      0.00000
      5       0.9347      0.00000
      6       1.3483      0.00000
      7       1.3684      0.00000
      8       1.3846      0.00000
      9       1.8501      0.00000
     10       2.2601      0.00000
     11       2.2694      0.00000
     12       2.6905      0.00000
     13       2.7058      0.00000
     14       2.7362      0.00000
     15       2.8413      0.00000
     16       2.8618      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.007   0.002   0.002
 -4.033  -6.864   0.014   0.004   0.004
  0.007   0.014  -0.327   0.004   0.004
  0.002   0.004   0.004  -0.340   0.001
  0.002   0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.298  -0.092  -0.081
 -0.406   0.059   0.043   0.013   0.012
 -0.298   0.043   0.032   0.010   0.009
 -0.092   0.013   0.010   0.003   0.003
 -0.081   0.012   0.009   0.003   0.002


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


    CHARGE:  cpu time      0.1294: real time      0.1294
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1078: real time      0.1078
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1137: real time      0.1137
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.57932    12.69493    -1.26781     4.19492     4.72721     1.29304
  Hartree     8.20671    10.10310     8.24809     0.54672     0.61609     0.16853
  E(xc)      -5.83252    -5.65458    -5.82864     0.05260     0.05928     0.01621
  Local     -15.80224   -26.71314   -16.04035    -3.18686    -3.59123    -0.98232
  n-local    -5.12656    -5.75682    -5.14032    -0.18635    -0.20999    -0.05740
  augment     0.25599     0.21530     0.25514    -0.01206    -0.01358    -0.00372
  Kinetic    19.76652    14.06417    19.64208    -1.68562    -1.89950    -0.51953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10168    -1.03729    -0.12207    -0.27664    -0.31173    -0.08517
  in kB      -0.16290    -1.66193    -0.19558    -0.44322    -0.49944    -0.13646
  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.    -0.162      -1.655      -0.115      -0.441      -0.523      -0.143

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.493E+01 -.180E+02 -.556E+01   0.568E+01 0.208E+02 0.640E+01   -.112E+01 -.409E+01 -.126E+01   0.296E-05 0.115E-04 -.116E-05
   0.493E+01 0.180E+02 0.556E+01   -.568E+01 -.208E+02 -.640E+01   0.112E+01 0.409E+01 0.126E+01   -.259E-05 -.108E-04 0.210E-05
 -----------------------------------------------------------------------------------------------
   -.295E-06 -.975E-06 -.971E-06   0.000E+00 0.000E+00 0.000E+00   -.450E-09 -.570E-07 -.248E-06   0.371E-06 0.712E-06 0.949E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10115      5.36983      5.11399        -0.372971     -1.363775     -0.420270
      4.89885      4.63017      4.88601         0.372972      1.363775      0.420269
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350502 eV

  energy  without entropy=       -6.73350502  energy(sigma->0) =       -6.73350502
 d Force =-0.9617662E-06[-0.245E-03, 0.243E-03]  d Energy =-0.6231657E-06-0.339E-06
 d Force =-0.7440687E-05[ 0.370E-02,-0.372E-02]  d Ewald  =-0.7442498E-05 0.181E-08
 


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


    POTLOK:  cpu time      0.1497: real time      0.1497


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733505  see above
  kinetic energy EKIN   =         0.027350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.38 K)
  nose potential ES     =        -0.003073
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2828: real time      1.2845


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0735
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1127: real time      0.1127
    MIXING:  cpu time      0.1129: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time      0.4049: real time      0.4051

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1454608E-05  (-0.2844247E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.12328E-04    rms(broyden)= 0.12111E-04
  rms(prec ) = 0.22251E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781191
  -Hartree energ DENC   =       -26.55795435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633869
  PAW double counting   =        20.27688949      -20.32187574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839965
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350322 eV

  energy without entropy =       -6.73350322  energy(sigma->0) =       -6.73350322


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0631: real time      0.0631
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1597: real time      0.1597

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3507841E-06  (-0.2190312E-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  =         9.84781191
  -Hartree energ DENC   =       -26.55788602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632848
  PAW double counting   =        20.27676096      -20.32174676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845857
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350357 eV

  energy without entropy =       -6.73350357  energy(sigma->0) =       -6.73350357


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




 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):  -0.3902     alpha+bet : -0.0552

 val. band max:      -10.0742292869   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699174912   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9043117957
 Fermi energy:        -9.9976265150

 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       0.2118      0.00000
      4       0.9280      0.00000
      5       0.9338      0.00000
      6       1.3433      0.00000
      7       1.3761      0.00000
      8       1.3866      0.00000
      9       1.8588      0.00000
     10       2.2589      0.00000
     11       2.2684      0.00000
     12       2.6967      0.00000
     13       2.7018      0.00000
     14       2.7334      0.00000
     15       2.8371      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   0.007   0.002   0.002
 -4.033  -6.864   0.014   0.004   0.004
  0.007   0.014  -0.327   0.004   0.004
  0.002   0.004   0.004  -0.340   0.001
  0.002   0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.300  -0.086  -0.082
 -0.406   0.059   0.044   0.012   0.012
 -0.300   0.044   0.032   0.009   0.009
 -0.086   0.012   0.009   0.003   0.003
 -0.082   0.012   0.009   0.003   0.002


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


    CHARGE:  cpu time      0.1295: real time      0.1295
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1077: real time      0.1077
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1129: real time      0.1129
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.56604    12.87542    -1.46157     4.24357     4.42937     1.21145
  Hartree     8.20847    10.12707     8.22235     0.55306     0.57727     0.15790
  E(xc)      -5.83236    -5.65233    -5.83106     0.05321     0.05554     0.01519
  Local     -15.81239   -26.85110   -15.89225    -3.22382    -3.36496    -0.92033
  n-local    -5.12714    -5.76479    -5.13176    -0.18851    -0.19676    -0.05377
  augment     0.25596     0.21479     0.25567    -0.01219    -0.01273    -0.00348
  Kinetic    19.76120    13.99207    19.71946    -1.70517    -1.77980    -0.48674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10256    -1.04912    -0.10942    -0.27984    -0.29206    -0.07978
  in kB      -0.16433    -1.68088    -0.17531    -0.44836    -0.46794    -0.12783
  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.    -0.164      -1.675      -0.094      -0.447      -0.490      -0.134

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.496E+01 -.181E+02 -.518E+01   0.571E+01 0.209E+02 0.596E+01   -.112E+01 -.411E+01 -.117E+01   -.854E-06 -.500E-05 -.291E-05
   0.496E+01 0.181E+02 0.518E+01   -.571E+01 -.209E+02 -.596E+01   0.112E+01 0.411E+01 0.117E+01   0.287E-06 0.355E-05 0.197E-05
 -----------------------------------------------------------------------------------------------
   0.774E-06 0.197E-05 0.670E-06   0.000E+00 0.000E+00 0.000E+00   0.892E-07 0.175E-06 0.688E-07   -.566E-06 -.144E-05 -.940E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10173      5.37199      5.10619        -0.375091     -1.371729     -0.391499
      4.89827      4.62801      4.89381         0.375091      1.371730      0.391499
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350357 eV

  energy  without entropy=       -6.73350357  energy(sigma->0) =       -6.73350357
 d Force =-0.1137114E-05[-0.244E-03, 0.242E-03]  d Energy =-0.1445253E-05 0.308E-06
 d Force =-0.7182546E-05[ 0.369E-02,-0.370E-02]  d Ewald  =-0.7184280E-05 0.173E-08
 


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


    POTLOK:  cpu time      0.1482: real time      0.1483


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733504  see above
  kinetic energy EKIN   =         0.027232
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.01 K)
  nose potential ES     =        -0.002962
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0702: real time      0.0702
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2690: real time      1.2710


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0729
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1114: real time      0.1114
    MIXING:  cpu time      0.1139: real time      0.1139
    --------------------------------------------
      LOOP:  cpu time      0.4105: real time      0.4106

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2710746E-05  (-0.2705675E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.11016E-04    rms(broyden)= 0.10763E-04
  rms(prec ) = 0.31433E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781878
  -Hartree energ DENC   =       -26.55783371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632256
  PAW double counting   =        20.27601358      -20.32099902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850913
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350051 eV

  energy without entropy =       -6.73350051  energy(sigma->0) =       -6.73350051


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0637
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1693: real time      0.1694

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5921564E-06  (-0.2078995E-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  =         9.84781878
  -Hartree energ DENC   =       -26.55785519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632537
  PAW double counting   =        20.27605241      -20.32103797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849093
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350110 eV

  energy without entropy =       -6.73350110  energy(sigma->0) =       -6.73350110


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




 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):  -0.3968     alpha+bet : -0.0552

 val. band max:      -10.0742454655   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1757060590   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8985394064
 Fermi energy:        -9.9976793901

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1757      0.00000
      3       0.2119      0.00000
      4       0.9247      0.00000
      5       0.9317      0.00000
      6       1.3347      0.00000
      7       1.3688      0.00000
      8       1.3824      0.00000
      9       1.8462      0.00000
     10       2.2503      0.00000
     11       2.2639      0.00000
     12       2.6909      0.00000
     13       2.6985      0.00000
     14       2.7314      0.00000
     15       2.8257      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   0.007   0.002   0.002
 -4.033  -6.864   0.014   0.004   0.004
  0.007   0.014  -0.327   0.004   0.004
  0.002   0.004   0.004  -0.340   0.001
  0.002   0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.301  -0.079  -0.082
 -0.406   0.059   0.044   0.012   0.012
 -0.301   0.044   0.033   0.009   0.009
 -0.079   0.012   0.009   0.002   0.002
 -0.082   0.012   0.009   0.002   0.002


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


    CHARGE:  cpu time      0.1526: real time      0.1526
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1079: real time      0.1080
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1129: real time      0.1130
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.55368    13.04365    -1.64215     4.28889     4.12496     1.12809
  Hartree     8.21011    10.14943     8.19837     0.55897     0.53760     0.14703
  E(xc)      -5.83220    -5.65023    -5.83331     0.05378     0.05173     0.01415
  Local     -15.82184   -26.97970   -15.75422    -3.25825    -3.13371    -0.85700
  n-local    -5.12769    -5.77223    -5.12378    -0.19053    -0.18324    -0.05007
  augment     0.25592     0.21432     0.25617    -0.01232    -0.01185    -0.00324
  Kinetic    19.75628    13.92489    19.79161    -1.72338    -1.65749    -0.45325
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10335    -1.06013    -0.09756    -0.28284    -0.27200    -0.07429
  in kB      -0.16558    -1.69852    -0.15631    -0.45316    -0.43580    -0.11902
  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.    -0.165      -1.693      -0.075      -0.452      -0.457      -0.125

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.499E+01 -.182E+02 -.480E+01   0.574E+01 0.210E+02 0.552E+01   -.113E+01 -.413E+01 -.109E+01   0.189E-05 0.104E-05 0.971E-06
   0.499E+01 0.182E+02 0.480E+01   -.574E+01 -.210E+02 -.552E+01   0.113E+01 0.413E+01 0.109E+01   -.130E-05 -.844E-06 -.112E-05
 -----------------------------------------------------------------------------------------------
   -.844E-06 -.279E-06 0.585E-07   0.000E+00 0.000E+00 0.000E+00   -.176E-06 -.370E-07 0.475E-07   0.585E-06 0.192E-06 -.153E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10227      5.37399      5.09836        -0.377052     -1.379140     -0.362674
      4.89773      4.62601      4.90164         0.377052      1.379140      0.362674
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350110 eV

  energy  without entropy=       -6.73350110  energy(sigma->0) =       -6.73350110
 d Force =-0.9492801E-06[-0.242E-03, 0.241E-03]  d Energy =-0.2469373E-05 0.152E-05
 d Force =-0.6872494E-05[ 0.367E-02,-0.369E-02]  d Ewald  =-0.6874138E-05 0.164E-08
 


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


    POTLOK:  cpu time      0.1489: real time      0.1489


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733501  see above
  kinetic energy EKIN   =         0.027090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.37 K)
  nose potential ES     =        -0.002828
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3085: real time      1.3105


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0735
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1108: real time      0.1108
    MIXING:  cpu time      0.1126: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time      0.4092: real time      0.4093

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6623091E-06  (-0.3408288E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.16092E-04    rms(broyden)= 0.15903E-04
  rms(prec ) = 0.27065E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782530
  -Hartree energ DENC   =       -26.55803294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635087
  PAW double counting   =        20.27541712      -20.32040384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834411
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350117 eV

  energy without entropy =       -6.73350117  energy(sigma->0) =       -6.73350117


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1600: real time      0.1601

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5315285E-06  (-0.1028919E-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  =         9.84782530
  -Hartree energ DENC   =       -26.55797391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634183
  PAW double counting   =        20.27531650      -20.32030277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350170 eV

  energy without entropy =       -6.73350170  energy(sigma->0) =       -6.73350170


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




 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:      -10.0741975366   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1716366896   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9025608470
 Fermi energy:        -9.9976209011

 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       0.2071      0.00000
      4       0.9343      0.00000
      5       0.9400      0.00000
      6       1.3345      0.00000
      7       1.3716      0.00000
      8       1.3946      0.00000
      9       1.8400      0.00000
     10       2.2634      0.00000
     11       2.2784      0.00000
     12       2.6739      0.00000
     13       2.7100      0.00000
     14       2.7523      0.00000
     15       2.8238      0.00000
     16       2.8683      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.007   0.002   0.002
 -4.033  -6.864   0.014   0.003   0.004
  0.007   0.014  -0.327   0.003   0.004
  0.002   0.003   0.003  -0.340   0.001
  0.002   0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.303  -0.073  -0.083
 -0.406   0.059   0.044   0.011   0.012
 -0.303   0.044   0.033   0.008   0.009
 -0.073   0.011   0.008   0.002   0.002
 -0.083   0.012   0.009   0.002   0.002


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


    CHARGE:  cpu time      0.1295: real time      0.1295
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1079: real time      0.1079
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1131: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.54226    13.19936    -1.80928     4.33082     3.81468     1.04314
  Hartree     8.21162    10.17010     8.17614     0.56443     0.49717     0.13596
  E(xc)      -5.83208    -5.64831    -5.83541     0.05431     0.04783     0.01308
  Local     -15.83057   -27.09870   -15.62645    -3.29010    -2.89800    -0.79247
  n-local    -5.12819    -5.77910    -5.11639    -0.19239    -0.16946    -0.04629
  augment     0.25589     0.21387     0.25665    -0.01245    -0.01096    -0.00299
  Kinetic    19.75167    13.86264    19.85835    -1.74023    -1.53286    -0.41913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10416    -1.07039    -0.08664    -0.28560    -0.25160    -0.06870
  in kB      -0.16688    -1.71495    -0.13881    -0.45759    -0.40310    -0.11007
  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.    -0.167      -1.710      -0.057      -0.456      -0.422      -0.115

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.501E+01 -.183E+02 -.441E+01   0.577E+01 0.211E+02 0.508E+01   -.114E+01 -.416E+01 -.100E+01   -.587E-05 -.211E-04 -.159E-05
   0.501E+01 0.183E+02 0.441E+01   -.577E+01 -.211E+02 -.508E+01   0.114E+01 0.416E+01 0.100E+01   0.495E-05 0.210E-04 0.214E-05
 -----------------------------------------------------------------------------------------------
   0.369E-06 0.360E-06 -.245E-06   0.000E+00 0.000E+00 0.000E+00   0.185E-06 0.369E-07 -.129E-06   -.924E-06 -.976E-07 0.549E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10276      5.37583      5.09052        -0.378856     -1.385929     -0.333784
      4.89724      4.62417      4.90948         0.378855      1.385929      0.333784
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350170 eV

  energy  without entropy=       -6.73350170  energy(sigma->0) =       -6.73350170
 d Force =-0.4396572E-06[-0.240E-03, 0.240E-03]  d Energy = 0.6016812E-06-0.104E-05
 d Force =-0.6514209E-05[ 0.365E-02,-0.366E-02]  d Ewald  =-0.6515756E-05 0.155E-08
 


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


    POTLOK:  cpu time      0.1493: real time      0.1494


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733502  see above
  kinetic energy EKIN   =         0.026929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.49 K)
  nose potential ES     =        -0.002674
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2755: real time      1.2772


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0723: real time      0.0724
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1122: real time      0.1123
    MIXING:  cpu time      0.1129: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time      0.4029: real time      0.4030

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4561810E-06  (-0.3431437E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.26522E-04    rms(broyden)= 0.26426E-04
  rms(prec ) = 0.38639E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783141
  -Hartree energ DENC   =       -26.55770102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630265
  PAW double counting   =        20.27382971      -20.31881395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14863595
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350072 eV

  energy without entropy =       -6.73350072  energy(sigma->0) =       -6.73350072


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0542: real time      0.0543
    SETDIJ:  cpu time      0.0631: real time      0.0631
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1597: real time      0.1598

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6169743E-06  (-0.6014865E-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  =         9.84783141
  -Hartree energ DENC   =       -26.55781811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631936
  PAW double counting   =        20.27404104      -20.31902615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853531
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350133 eV

  energy without entropy =       -6.73350133  energy(sigma->0) =       -6.73350133


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




 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):  -0.3929     alpha+bet : -0.0552

 val. band max:      -10.0742676574   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1737363080   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9005313494
 Fermi energy:        -9.9977636235

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1737      0.00000
      3       0.2059      0.00000
      4       0.9332      0.00000
      5       0.9403      0.00000
      6       1.3439      0.00000
      7       1.3707      0.00000
      8       1.3835      0.00000
      9       1.8401      0.00000
     10       2.2625      0.00000
     11       2.2646      0.00000
     12       2.6691      0.00000
     13       2.7062      0.00000
     14       2.7534      0.00000
     15       2.8410      0.00000
     16       2.8560      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.007   0.002   0.002
 -4.033  -6.864   0.014   0.003   0.004
  0.007   0.014  -0.327   0.003   0.004
  0.002   0.003   0.003  -0.340   0.001
  0.002   0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.304  -0.067  -0.083
 -0.406   0.059   0.044   0.010   0.012
 -0.304   0.044   0.033   0.007   0.009
 -0.067   0.010   0.007   0.002   0.002
 -0.083   0.012   0.009   0.002   0.002


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


    CHARGE:  cpu time      0.1294: real time      0.1294
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1079: real time      0.1079
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1235: real time      0.1235
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.53177    13.34236    -1.96275     4.36930     3.49919     0.95678
  Hartree     8.21303    10.18913     8.15577     0.56945     0.45606     0.12471
  E(xc)      -5.83192    -5.64650    -5.83729     0.05479     0.04388     0.01200
  Local     -15.83859   -27.20805   -15.50915    -3.31934    -2.65833    -0.72686
  n-local    -5.12866    -5.78543    -5.10962    -0.19410    -0.15545    -0.04246
  augment     0.25586     0.21345     0.25710    -0.01256    -0.01005    -0.00274
  Kinetic    19.74756    13.80555    19.91975    -1.75570    -1.40610    -0.38443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10475    -1.07976    -0.07645    -0.28816    -0.23080    -0.06301
  in kB      -0.16784    -1.72996    -0.12249    -0.46169    -0.36979    -0.10096
  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.    -0.168      -1.726      -0.040      -0.461      -0.387      -0.106

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.503E+01 -.184E+02 -.403E+01   0.579E+01 0.212E+02 0.464E+01   -.114E+01 -.417E+01 -.914E+00   0.848E-05 0.322E-04 0.121E-04
   0.503E+01 0.184E+02 0.403E+01   -.579E+01 -.212E+02 -.464E+01   0.114E+01 0.417E+01 0.914E+00   -.706E-05 -.309E-04 -.124E-04
 -----------------------------------------------------------------------------------------------
   -.120E-05 -.158E-05 -.392E-07   0.000E+00 0.000E+00 0.000E+00   -.372E-06 -.148E-06 0.846E-07   0.141E-05 0.123E-05 -.292E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10322      5.37751      5.08266        -0.380534     -1.392204     -0.304874
      4.89678      4.62249      4.91734         0.380534      1.392204      0.304874
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350133 eV

  energy  without entropy=       -6.73350133  energy(sigma->0) =       -6.73350133
 d Force = 0.2187555E-06[-0.238E-03, 0.239E-03]  d Energy =-0.3707351E-06 0.589E-06
 d Force =-0.6111783E-05[ 0.363E-02,-0.364E-02]  d Ewald  =-0.6113216E-05 0.143E-08
 


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


    POTLOK:  cpu time      0.1487: real time      0.1488


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733501  see above
  kinetic energy EKIN   =         0.026751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.43 K)
  nose potential ES     =        -0.002502
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0704: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2785: real time      1.2801


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0735
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0494: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1114: real time      0.1114
    MIXING:  cpu time      0.1129: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time      0.4106: real time      0.4107

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3633090E-06  (-0.2461145E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.13405E-04    rms(broyden)= 0.13162E-04
  rms(prec ) = 0.32875E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783707
  -Hartree energ DENC   =       -26.55801966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634884
  PAW double counting   =        20.27321936      -20.31820625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836688
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350108 eV

  energy without entropy =       -6.73350108  energy(sigma->0) =       -6.73350108


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1670: real time      0.1670

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4451385E-06  (-0.2355044E-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  =         9.84783707
  -Hartree energ DENC   =       -26.55797065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634125
  PAW double counting   =        20.27310112      -20.31808753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840922
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350152 eV

  energy without entropy =       -6.73350152  energy(sigma->0) =       -6.73350152


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




 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):  -0.3950     alpha+bet : -0.0552

 val. band max:      -10.0742046120   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1760640411   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8981405709
 Fermi energy:        -9.9976846848

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1761      0.00000
      3       0.2067      0.00000
      4       0.9317      0.00000
      5       0.9363      0.00000
      6       1.3418      0.00000
      7       1.3643      0.00000
      8       1.3841      0.00000
      9       1.8499      0.00000
     10       2.2476      0.00000
     11       2.2636      0.00000
     12       2.6803      0.00000
     13       2.7044      0.00000
     14       2.7409      0.00000
     15       2.8343      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   0.007   0.001   0.002
 -4.033  -6.864   0.014   0.003   0.004
  0.007   0.014  -0.326   0.003   0.004
  0.001   0.003   0.003  -0.340   0.001
  0.002   0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.305  -0.060  -0.083
 -0.406   0.059   0.044   0.009   0.012
 -0.305   0.044   0.033   0.007   0.009
 -0.060   0.009   0.007   0.001   0.002
 -0.083   0.012   0.009   0.002   0.002


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


    CHARGE:  cpu time      0.1308: real time      0.1309
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1079: real time      0.1080
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.52225    13.47249    -2.10240     4.40429     3.17915     0.86920
  Hartree     8.21428    10.20639     8.13720     0.57401     0.41434     0.11329
  E(xc)      -5.83183    -5.64490    -5.83906     0.05523     0.03987     0.01090
  Local     -15.84586   -27.30748   -15.40238    -3.34591    -2.41519    -0.66032
  n-local    -5.12907    -5.79117    -5.10343    -0.19566    -0.14123    -0.03857
  augment     0.25583     0.21307     0.25752    -0.01266    -0.00913    -0.00249
  Kinetic    19.74368    13.75351    19.97547    -1.76976    -1.27747    -0.34923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10548    -1.08835    -0.06735    -0.29045    -0.20966    -0.05723
  in kB      -0.16899    -1.74372    -0.10790    -0.46536    -0.33592    -0.09169
  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.    -0.169      -1.741      -0.026      -0.465      -0.352      -0.096

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.505E+01 -.185E+02 -.365E+01   0.582E+01 0.213E+02 0.420E+01   -.115E+01 -.419E+01 -.827E+00   -.518E-05 -.117E-04 -.409E-05
   0.505E+01 0.185E+02 0.365E+01   -.582E+01 -.213E+02 -.420E+01   0.115E+01 0.419E+01 0.827E+00   0.450E-05 0.104E-04 0.431E-05
 -----------------------------------------------------------------------------------------------
   0.403E-06 0.158E-05 -.206E-06   0.000E+00 0.000E+00 0.000E+00   0.288E-07 0.218E-06 -.863E-07   -.674E-06 -.121E-05 0.216E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10362      5.37903      5.07480        -0.382022     -1.397789     -0.275866
      4.89638      4.62097      4.92520         0.382022      1.397789      0.275866
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350152 eV

  energy  without entropy=       -6.73350152  energy(sigma->0) =       -6.73350152
 d Force = 0.5514593E-06[-0.237E-03, 0.238E-03]  d Energy = 0.1914731E-06 0.360E-06
 d Force =-0.5669733E-05[ 0.360E-02,-0.362E-02]  d Ewald  =-0.5661273E-05-0.846E-08
 


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


    POTLOK:  cpu time      0.1488: real time      0.1490


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733502  see above
  kinetic energy EKIN   =         0.026559
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.20 K)
  nose potential ES     =        -0.002316
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2847: real time      1.2866


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0728
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0567: real time      0.0567
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1138: real time      0.1138
    MIXING:  cpu time      0.1129: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time      0.4197: real time      0.4198

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7661904E-06  (-0.1328395E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.20502E-04    rms(broyden)= 0.20374E-04
  rms(prec ) = 0.31169E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784227
  -Hartree energ DENC   =       -26.55769226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629917
  PAW double counting   =        20.27125310      -20.31623686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14865369
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350184 eV

  energy without entropy =       -6.73350184  energy(sigma->0) =       -6.73350184


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0632: real time      0.0633
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1599: real time      0.1600

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5726093E-06  (-0.1763098E-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  =         9.84784227
  -Hartree energ DENC   =       -26.55776464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630959
  PAW double counting   =        20.27145867      -20.31644323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14859150
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350242 eV

  energy without entropy =       -6.73350242  energy(sigma->0) =       -6.73350242


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




 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):  -0.3930     alpha+bet : -0.0552

 val. band max:      -10.0742957490   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1730153954   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9012803536
 Fermi energy:        -9.9977517449

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1730      0.00000
      3       0.2106      0.00000
      4       0.9272      0.00000
      5       0.9329      0.00000
      6       1.3503      0.00000
      7       1.3665      0.00000
      8       1.3810      0.00000
      9       1.8610      0.00000
     10       2.2466      0.00000
     11       2.2633      0.00000
     12       2.6857      0.00000
     13       2.6999      0.00000
     14       2.7396      0.00000
     15       2.8419      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   0.007   0.001   0.002
 -4.033  -6.864   0.014   0.003   0.004
  0.007   0.014  -0.326   0.003   0.004
  0.001   0.003   0.003  -0.340   0.001
  0.002   0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.306  -0.054  -0.084
 -0.406   0.059   0.045   0.008   0.012
 -0.306   0.045   0.034   0.006   0.009
 -0.054   0.008   0.006   0.001   0.002
 -0.084   0.012   0.009   0.002   0.003


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


    CHARGE:  cpu time      0.1313: real time      0.1314
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1081: real time      0.1081
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1134: real time      0.1134
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.51369    13.58965    -2.22812     4.43577     2.85521     0.78057
  Hartree     8.21544    10.22199     8.12053     0.57811     0.37211     0.10174
  E(xc)      -5.83169    -5.64340    -5.84059     0.05562     0.03580     0.00979
  Local     -15.85242   -27.39709   -15.30631    -3.36984    -2.16909    -0.59299
  n-local    -5.12947    -5.79636    -5.09789    -0.19706    -0.12684    -0.03464
  augment     0.25580     0.21272     0.25790    -0.01274    -0.00820    -0.00224
  Kinetic    19.74035    13.70678    20.02577    -1.78241    -1.14726    -0.31361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10593    -1.09598    -0.05897    -0.29254    -0.18827    -0.05138
  in kB      -0.16972    -1.75595    -0.09448    -0.46871    -0.30165    -0.08232
  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.    -0.170      -1.753      -0.012      -0.468      -0.316      -0.086

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.507E+01 -.185E+02 -.326E+01   0.584E+01 0.214E+02 0.376E+01   -.115E+01 -.421E+01 -.740E+00   0.114E-04 0.436E-04 0.847E-06
   0.507E+01 0.185E+02 0.326E+01   -.584E+01 -.214E+02 -.376E+01   0.115E+01 0.421E+01 0.740E+00   -.109E-04 -.422E-04 -.819E-06
 -----------------------------------------------------------------------------------------------
   -.512E-06 -.190E-05 0.219E-08   0.000E+00 0.000E+00 0.000E+00   -.158E-07 -.155E-06 0.139E-06   0.557E-06 0.135E-05 0.282E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10399      5.38040      5.06694        -0.383382     -1.402897     -0.246859
      4.89601      4.61960      4.93306         0.383382      1.402896      0.246859
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350242 eV

  energy  without entropy=       -6.73350242  energy(sigma->0) =       -6.73350242
 d Force = 0.3284912E-06[-0.235E-03, 0.236E-03]  d Energy = 0.8936611E-06-0.565E-06
 d Force =-0.5192398E-05[ 0.358E-02,-0.359E-02]  d Ewald  =-0.5193595E-05 0.120E-08
 


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


    POTLOK:  cpu time      0.1487: real time      0.1487


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733502  see above
  kinetic energy EKIN   =         0.026356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.85 K)
  nose potential ES     =        -0.002117
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0707: real time      0.0707
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2880: real time      1.2899


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0728
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.1131: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time      0.4032: real time      0.4034

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2571606E-06  (-0.9715561E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.41914E-04    rms(broyden)= 0.41859E-04
  rms(prec ) = 0.55232E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784695
  -Hartree energ DENC   =       -26.55830736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18639017
  PAW double counting   =        20.27145424      -20.31644381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14812822
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350159 eV

  energy without entropy =       -6.73350159  energy(sigma->0) =       -6.73350159


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1600: real time      0.1601

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4910376E-06  (-0.4144400E-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  =         9.84784695
  -Hartree energ DENC   =       -26.55809205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635821
  PAW double counting   =        20.27092348      -20.31591116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14831393
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350208 eV

  energy without entropy =       -6.73350208  energy(sigma->0) =       -6.73350208


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




 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):  -0.3952     alpha+bet : -0.0552

 val. band max:      -10.0741569646   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1743452308   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8998117338
 Fermi energy:        -9.9975651847

 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       0.2113      0.00000
      4       0.9261      0.00000
      5       0.9325      0.00000
      6       1.3363      0.00000
      7       1.3704      0.00000
      8       1.3849      0.00000
      9       1.8450      0.00000
     10       2.2558      0.00000
     11       2.2648      0.00000
     12       2.6859      0.00000
     13       2.6997      0.00000
     14       2.7374      0.00000
     15       2.8280      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   0.007   0.001   0.002
 -4.033  -6.864   0.014   0.002   0.004
  0.007   0.014  -0.326   0.002   0.004
  0.001   0.002   0.002  -0.341   0.001
  0.002   0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.307  -0.048  -0.084
 -0.406   0.059   0.045   0.007   0.012
 -0.307   0.045   0.034   0.005   0.009
 -0.048   0.007   0.005   0.001   0.001
 -0.084   0.012   0.009   0.001   0.003


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


    CHARGE:  cpu time      0.1292: real time      0.1293
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1081: real time      0.1081
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.50610    13.69377    -2.33982     4.46372     2.52801     0.69106
  Hartree     8.21641    10.23576     8.10565     0.58175     0.32947     0.09007
  E(xc)      -5.83165    -5.64217    -5.84204     0.05598     0.03171     0.00867
  Local     -15.85820   -27.47657   -15.22090    -3.39105    -1.92051    -0.52499
  n-local    -5.12978    -5.80093    -5.09292    -0.19830    -0.11231    -0.03066
  augment     0.25578     0.21242     0.25822    -0.01282    -0.00726    -0.00199
  Kinetic    19.73717    13.66511    20.07023    -1.79363    -1.01580    -0.27765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10662    -1.10287    -0.05185    -0.29435    -0.16669    -0.04549
  in kB      -0.17083    -1.76699    -0.08307    -0.47161    -0.26707    -0.07289
  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.    -0.171      -1.765      -0.001      -0.471      -0.280      -0.076

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.509E+01 -.186E+02 -.288E+01   0.586E+01 0.214E+02 0.332E+01   -.115E+01 -.422E+01 -.653E+00   -.177E-04 -.678E-04 -.118E-04
   0.509E+01 0.186E+02 0.288E+01   -.586E+01 -.214E+02 -.332E+01   0.115E+01 0.422E+01 0.653E+00   0.162E-04 0.643E-04 0.117E-04
 -----------------------------------------------------------------------------------------------
   0.153E-05 0.450E-05 0.779E-06   0.000E+00 0.000E+00 0.000E+00   0.183E-06 0.352E-06 0.328E-07   -.152E-05 -.347E-05 -.142E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10431      5.38161      5.05908        -0.384538     -1.407281     -0.217845
      4.89569      4.61839      4.94092         0.384538      1.407283      0.217846
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350208 eV

  energy  without entropy=       -6.73350208  energy(sigma->0) =       -6.73350208
 d Force = 0.2087997E-07[-0.234E-03, 0.234E-03]  d Energy =-0.3387322E-06 0.360E-06
 d Force =-0.4684352E-05[ 0.355E-02,-0.356E-02]  d Ewald  =-0.4685421E-05 0.107E-08
 


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


    POTLOK:  cpu time      0.1498: real time      0.1498


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733502  see above
  kinetic energy EKIN   =         0.026146
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.41 K)
  nose potential ES     =        -0.001911
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2702: real time      1.2722


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0738
    SETDIJ:  cpu time      0.0637: real time      0.0638
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1143: real time      0.1143
    MIXING:  cpu time      0.1126: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time      0.4137: real time      0.4138

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1701439E-05  (-0.1054626E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.22503E-04    rms(broyden)= 0.22376E-04
  rms(prec ) = 0.43800E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785112
  -Hartree energ DENC   =       -26.55765405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629619
  PAW double counting   =        20.26857407      -20.31355773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14869592
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349989 eV

  energy without entropy =       -6.73349989  energy(sigma->0) =       -6.73349989


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1609: real time      0.1609

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5383376E-06  (-0.1478295E-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  =         9.84785112
  -Hartree energ DENC   =       -26.55777207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631304
  PAW double counting   =        20.26890278      -20.31388747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14859426
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350042 eV

  energy without entropy =       -6.73350042  energy(sigma->0) =       -6.73350042


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




 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):  -0.3993     alpha+bet : -0.0552

 val. band max:      -10.0742971291   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1782001051   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8960970240
 Fermi energy:        -9.9977503288

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1782      0.00000
      3       0.2111      0.00000
      4       0.9277      0.00000
      5       0.9316      0.00000
      6       1.3252      0.00000
      7       1.3645      0.00000
      8       1.3857      0.00000
      9       1.8296      0.00000
     10       2.2507      0.00000
     11       2.2751      0.00000
     12       2.6939      0.00000
     13       2.6961      0.00000
     14       2.7319      0.00000
     15       2.8128      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   0.007   0.001   0.002
 -4.033  -6.864   0.014   0.002   0.004
  0.007   0.014  -0.326   0.002   0.004
  0.001   0.002   0.002  -0.341   0.001
  0.002   0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.308  -0.041  -0.084
 -0.406   0.059   0.045   0.006   0.012
 -0.308   0.045   0.034   0.005   0.009
 -0.041   0.006   0.005   0.001   0.001
 -0.084   0.012   0.009   0.001   0.003


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


    CHARGE:  cpu time      0.1308: real time      0.1308
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1087: real time      0.1087
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1133: real time      0.1134
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.49948    13.78482    -2.43750     4.48813     2.19816     0.60085
  Hartree     8.21733    10.24791     8.09272     0.58494     0.28649     0.07832
  E(xc)      -5.83151    -5.64098    -5.84320     0.05628     0.02757     0.00753
  Local     -15.86329   -27.54627   -15.14627    -3.40961    -1.66994    -0.45646
  n-local    -5.13009    -5.80499    -5.08863    -0.19938    -0.09766    -0.02666
  augment     0.25577     0.21215     0.25848    -0.01290    -0.00632    -0.00173
  Kinetic    19.73468    13.62884    20.10939    -1.80346    -0.88328    -0.24141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10686    -1.10876    -0.04526    -0.29601    -0.14499    -0.03956
  in kB      -0.17120    -1.77644    -0.07252    -0.47426    -0.23229    -0.06338
  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.    -0.171      -1.775       0.009      -0.474      -0.243      -0.066

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.510E+01 -.187E+02 -.250E+01   0.587E+01 0.215E+02 0.288E+01   -.116E+01 -.423E+01 -.566E+00   0.109E-04 0.307E-04 0.545E-05
   0.510E+01 0.187E+02 0.250E+01   -.587E+01 -.215E+02 -.288E+01   0.116E+01 0.423E+01 0.566E+00   -.101E-04 -.276E-04 -.438E-05
 -----------------------------------------------------------------------------------------------
   -.944E-06 -.414E-05 -.208E-05   0.000E+00 0.000E+00 0.000E+00   -.601E-07 -.354E-06 -.460E-06   0.756E-06 0.305E-05 0.107E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10459      5.38267      5.05123        -0.385587     -1.411311     -0.188875
      4.89541      4.61733      4.94877         0.385587      1.411309      0.188874
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350042 eV

  energy  without entropy=       -6.73350042  energy(sigma->0) =       -6.73350042
 d Force =-0.4515557E-06[-0.232E-03, 0.232E-03]  d Energy =-0.1654139E-05 0.120E-05
 d Force =-0.4150475E-05[ 0.352E-02,-0.353E-02]  d Ewald  =-0.4161269E-05 0.108E-07
 


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


    POTLOK:  cpu time      0.1488: real time      0.1489


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733500  see above
  kinetic energy EKIN   =         0.025933
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.94 K)
  nose potential ES     =        -0.001699
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2829: real time      1.2848


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0828
    SETDIJ:  cpu time      0.0629: real time      0.0629
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1187: real time      0.1187
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4200: real time      0.4201

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4653191E-06  (-0.9493115E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.14740E-04    rms(broyden)= 0.14578E-04
  rms(prec ) = 0.33143E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785471
  -Hartree energ DENC   =       -26.55805687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635451
  PAW double counting   =        20.26858308      -20.31357050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835077
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349942 eV

  energy without entropy =       -6.73349942  energy(sigma->0) =       -6.73349942


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0546
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0567: real time      0.0567
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1755: real time      0.1756

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5584754E-06  (-0.1112799E-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  =         9.84785471
  -Hartree energ DENC   =       -26.55799657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634512
  PAW double counting   =        20.26837016      -20.31335696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840287
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349998 eV

  energy without entropy =       -6.73349998  energy(sigma->0) =       -6.73349998


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




 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):  -0.3978     alpha+bet : -0.0552

 val. band max:      -10.0742014336   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1769025147   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8972989189
 Fermi energy:        -9.9976567112

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1769      0.00000
      3       0.2094      0.00000
      4       0.9305      0.00000
      5       0.9332      0.00000
      6       1.3286      0.00000
      7       1.3654      0.00000
      8       1.3876      0.00000
      9       1.8278      0.00000
     10       2.2539      0.00000
     11       2.2777      0.00000
     12       2.6769      0.00000
     13       2.7033      0.00000
     14       2.7432      0.00000
     15       2.8155      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   0.007   0.001   0.002
 -4.033  -6.864   0.014   0.002   0.004
  0.007   0.014  -0.326   0.002   0.004
  0.001   0.002   0.002  -0.341   0.000
  0.002   0.004   0.004   0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.309  -0.035  -0.084
 -0.406   0.059   0.045   0.005   0.012
 -0.309   0.045   0.034   0.004   0.009
 -0.035   0.005   0.004   0.000   0.001
 -0.084   0.012   0.009   0.001   0.003


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


    CHARGE:  cpu time      0.1472: real time      0.1472
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1177: real time      0.1177
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1135: real time      0.1135
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.49382    13.86282    -2.52115     4.50900     1.86623     0.51009
  Hartree     8.21805    10.25824     8.08157     0.58765     0.24323     0.06649
  E(xc)      -5.83148    -5.64004    -5.84429     0.05654     0.02340     0.00640
  Local     -15.86760   -27.60584   -15.08230    -3.42546    -1.41777    -0.38751
  n-local    -5.13033    -5.80841    -5.08491    -0.20031    -0.08291    -0.02263
  augment     0.25575     0.21192     0.25869    -0.01297    -0.00537    -0.00146
  Kinetic    19.73232    13.59761    20.14273    -1.81184    -0.74992    -0.20495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10735    -1.11395    -0.03991    -0.29738    -0.12311    -0.03358
  in kB      -0.17199    -1.78474    -0.06394    -0.47645    -0.19724    -0.05380
  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.    -0.172      -1.784       0.018      -0.476      -0.207      -0.056

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.511E+01 -.187E+02 -.212E+01   0.588E+01 0.215E+02 0.244E+01   -.116E+01 -.424E+01 -.480E+00   -.819E-05 -.377E-04 0.117E-05
   0.511E+01 0.187E+02 0.212E+01   -.588E+01 -.215E+02 -.244E+01   0.116E+01 0.424E+01 0.480E+00   0.767E-05 0.335E-04 -.188E-05
 -----------------------------------------------------------------------------------------------
   0.119E-05 0.550E-05 0.124E-05   0.000E+00 0.000E+00 0.000E+00   0.993E-07 0.527E-06 0.380E-06   -.517E-06 -.421E-05 -.714E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10483      5.38357      5.04339        -0.386438     -1.414614     -0.159946
      4.89517      4.61643      4.95661         0.386439      1.414616      0.159947
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349998 eV

  energy  without entropy=       -6.73349998  energy(sigma->0) =       -6.73349998
 d Force =-0.9046269E-06[-0.231E-03, 0.229E-03]  d Energy =-0.4451813E-06-0.459E-06
 d Force =-0.3595279E-05[ 0.349E-02,-0.350E-02]  d Ewald  =-0.3596084E-05 0.805E-09
 


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


    POTLOK:  cpu time      0.1485: real time      0.1485


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733500  see above
  kinetic energy EKIN   =         0.025719
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.46 K)
  nose potential ES     =        -0.001486
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0706: real time      0.0706
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3288: real time      1.3306


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1115: real time      0.1115
    MIXING:  cpu time      0.1134: real time      0.1134
    --------------------------------------------
      LOOP:  cpu time      0.4109: real time      0.4110

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7992438E-06  (-0.1474036E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.33605E-04    rms(broyden)= 0.33538E-04
  rms(prec ) = 0.44463E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785773
  -Hartree energ DENC   =       -26.55753652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18627592
  PAW double counting   =        20.26604919      -20.31103149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14880149
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350022 eV

  energy without entropy =       -6.73350022  energy(sigma->0) =       -6.73350022


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0570: real time      0.0570
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1750: real time      0.1751

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2382599E-06  (-0.1679517E-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  =         9.84785773
  -Hartree energ DENC   =       -26.55771402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630175
  PAW double counting   =        20.26655007      -20.31153404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14864838
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350046 eV

  energy without entropy =       -6.73350046  energy(sigma->0) =       -6.73350046


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




 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 -41.3370
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.3915     alpha+bet : -0.0552

 val. band max:      -10.0743241913   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1725746081   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9017495832
 Fermi energy:        -9.9977908439

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1726      0.00000
      3       0.2080      0.00000
      4       0.9332      0.00000
      5       0.9341      0.00000
      6       1.3456      0.00000
      7       1.3720      0.00000
      8       1.3851      0.00000
      9       1.8561      0.00000
     10       2.2538      0.00000
     11       2.2658      0.00000
     12       2.6860      0.00000
     13       2.7040      0.00000
     14       2.7397      0.00000
     15       2.8418      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   0.007   0.001   0.002
 -4.033  -6.864   0.014   0.001   0.004
  0.007   0.014  -0.326   0.001   0.004
  0.001   0.001   0.001  -0.341   0.000
  0.002   0.004   0.004   0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.310  -0.029  -0.085
 -0.406   0.059   0.045   0.004   0.012
 -0.310   0.045   0.034   0.003   0.009
 -0.029   0.004   0.003   0.000   0.001
 -0.085   0.012   0.009   0.001   0.003


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


    CHARGE:  cpu time      0.1306: real time      0.1306
    FORLOC:  cpu time      0.0091: real time      0.0091
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1075: real time      0.1075
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1129: real time      0.1129
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48912    13.92779    -2.59081     4.52636     1.53278     0.41892
  Hartree     8.21871    10.26692     8.07234     0.58992     0.19977     0.05460
  E(xc)      -5.83137    -5.63918    -5.84510     0.05676     0.01922     0.00525
  Local     -15.87121   -27.65558   -15.02906    -3.43866    -1.16446    -0.31825
  n-local    -5.13055    -5.81131    -5.08185    -0.20108    -0.06810    -0.01859
  augment     0.25574     0.21174     0.25888    -0.01302    -0.00441    -0.00120
  Kinetic    19.73056    13.57171    20.17070    -1.81883    -0.61592    -0.16832
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10750    -1.11817    -0.03515    -0.29855    -0.10111    -0.02758
  in kB      -0.17223    -1.79151    -0.05632    -0.47834    -0.16200    -0.04418
  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.    -0.172      -1.791       0.025      -0.478      -0.170      -0.046

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.512E+01 -.187E+02 -.173E+01   0.590E+01 0.216E+02 0.200E+01   -.116E+01 -.425E+01 -.393E+00   0.177E-04 0.712E-04 0.871E-05
   0.512E+01 0.187E+02 0.173E+01   -.590E+01 -.216E+02 -.200E+01   0.116E+01 0.425E+01 0.393E+00   -.153E-04 -.592E-04 -.634E-05
 -----------------------------------------------------------------------------------------------
   -.383E-05 -.161E-04 -.129E-05   0.000E+00 0.000E+00 0.000E+00   -.194E-06 -.155E-05 -.924E-07   0.239E-05 0.120E-04 0.237E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10503      5.38432      5.03557        -0.387173     -1.417478     -0.131149
      4.89497      4.61568      4.96443         0.387171      1.417472      0.131150
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000006      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350046 eV

  energy  without entropy=       -6.73350046  energy(sigma->0) =       -6.73350046
 d Force =-0.7414284E-06[-0.228E-03, 0.227E-03]  d Energy = 0.4790283E-06-0.122E-05
 d Force =-0.3023127E-05[ 0.347E-02,-0.347E-02]  d Ewald  =-0.3023794E-05 0.668E-09
 


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


    POTLOK:  cpu time      0.1485: real time      0.1486


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733500  see above
  kinetic energy EKIN   =         0.025510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.02 K)
  nose potential ES     =        -0.001275
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2913: real time      1.2932


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0725: real time      0.0726
    SETDIJ:  cpu time      0.0631: real time      0.0631
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1128: real time      0.1129
    MIXING:  cpu time      0.1129: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time      0.4106: real time      0.4108

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3419077E-05  (-0.1060421E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.31849E-04    rms(broyden)= 0.31762E-04
  rms(prec ) = 0.60060E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786017
  -Hartree energ DENC   =       -26.55823927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638064
  PAW double counting   =        20.26715415      -20.31214318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14819575
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349680 eV

  energy without entropy =       -6.73349680  energy(sigma->0) =       -6.73349680


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1602: real time      0.1602

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7199415E-06  (-0.2087074E-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  =         9.84786017
  -Hartree energ DENC   =       -26.55806936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635525
  PAW double counting   =        20.26669727      -20.31168476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834253
  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


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




 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):  -0.3985     alpha+bet : -0.0552

 val. band max:      -10.0741712661   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1798069622   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8943643039
 Fermi energy:        -9.9976737342

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1798      0.00000
      3       0.2070      0.00000
      4       0.9300      0.00000
      5       0.9328      0.00000
      6       1.3369      0.00000
      7       1.3579      0.00000
      8       1.3817      0.00000
      9       1.8580      0.00000
     10       2.2332      0.00000
     11       2.2585      0.00000
     12       2.6930      0.00000
     13       2.6957      0.00000
     14       2.7325      0.00000
     15       2.8264      0.00000
     16       2.8550      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.007   0.001   0.002
 -4.033  -6.864   0.014   0.001   0.004
  0.007   0.014  -0.326   0.001   0.004
  0.001   0.001   0.001  -0.341   0.000
  0.002   0.004   0.004   0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.310  -0.022  -0.085
 -0.406   0.059   0.045   0.003   0.012
 -0.310   0.045   0.034   0.002   0.009
 -0.022   0.003   0.002   0.000   0.001
 -0.085   0.012   0.009   0.001   0.003


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


    CHARGE:  cpu time      0.1317: real time      0.1317
    FORLOC:  cpu time      0.0091: real time      0.0091
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1084: real time      0.1090
    FORHAR:  cpu time      0.0158: real time      0.0159
    MIXING:  cpu time      0.1238: real time      0.1238
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48539    13.97981    -2.64656     4.54023     1.19832     0.32749
  Hartree     8.21916    10.27378     8.06489     0.59172     0.15618     0.04268
  E(xc)      -5.83139    -5.63859    -5.84586     0.05694     0.01503     0.00411
  Local     -15.87403   -27.69524   -14.98641    -3.44917    -0.91036    -0.24879
  n-local    -5.13069    -5.81357    -5.07936    -0.20170    -0.05324    -0.01453
  augment     0.25573     0.21158     0.25903    -0.01306    -0.00344    -0.00094
  Kinetic    19.72891    13.55081    20.19283    -1.82438    -0.48151    -0.13158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10796    -1.12169    -0.03170    -0.29943    -0.07902    -0.02156
  in kB      -0.17297    -1.79714    -0.05078    -0.47974    -0.12660    -0.03454
  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.    -0.173      -1.797       0.030      -0.480      -0.133      -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
 -----------------------------------------------------------------------------------------------
   -.513E+01 -.188E+02 -.135E+01   0.590E+01 0.216E+02 0.156E+01   -.116E+01 -.426E+01 -.307E+00   -.152E-04 -.432E-04 -.749E-05
   0.513E+01 0.188E+02 0.135E+01   -.590E+01 -.216E+02 -.156E+01   0.116E+01 0.426E+01 0.307E+00   0.116E-04 0.290E-04 0.590E-05
 -----------------------------------------------------------------------------------------------
   0.590E-05 0.185E-04 0.204E-05   0.000E+00 0.000E+00 0.000E+00   0.633E-06 0.174E-05 0.285E-06   -.362E-05 -.141E-04 -.159E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10519      5.38492      5.02776        -0.387714     -1.419579     -0.102414
      4.89481      4.61508      4.97224         0.387717      1.419585      0.102415
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000006      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349752 eV

  energy  without entropy=       -6.73349752  energy(sigma->0) =       -6.73349752
 d Force = 0.3518328E-07[-0.226E-03, 0.226E-03]  d Energy =-0.2937396E-05 0.297E-05
 d Force =-0.2438481E-05[ 0.344E-02,-0.344E-02]  d Ewald  =-0.2439017E-05 0.535E-09
 


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


    POTLOK:  cpu time      0.1483: real time      0.1483


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733498  see above
  kinetic energy EKIN   =         0.025308
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.68 K)
  nose potential ES     =        -0.001070
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0709: real time      0.0709
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2895: real time      1.2919


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0721: real time      0.0722
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1136: real time      0.1136
    MIXING:  cpu time      0.1140: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time      0.4123: real time      0.4124

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3224744E-06  (-0.4292494E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.17287E-04    rms(broyden)= 0.17148E-04
  rms(prec ) = 0.50882E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786202
  -Hartree energ DENC   =       -26.55774046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630846
  PAW double counting   =        20.26520598      -20.31019011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14862944
  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


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0568: real time      0.0569
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1746: real time      0.1747

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8016684E-06  (-0.9143477E-09)
 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  =         9.84786202
  -Hartree energ DENC   =       -26.55780600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631746
  PAW double counting   =        20.26541429      -20.31039911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14857301
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349793 eV

  energy without entropy =       -6.73349793  energy(sigma->0) =       -6.73349793


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




 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):  -0.3991     alpha+bet : -0.0552

 val. band max:      -10.0742865036   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1802610626   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8940254411
 Fermi energy:        -9.9977864455

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1803      0.00000
      3       0.2072      0.00000
      4       0.9297      0.00000
      5       0.9322      0.00000
      6       1.3367      0.00000
      7       1.3569      0.00000
      8       1.3811      0.00000
      9       1.8572      0.00000
     10       2.2315      0.00000
     11       2.2584      0.00000
     12       2.6886      0.00000
     13       2.6979      0.00000
     14       2.7333      0.00000
     15       2.8260      0.00000
     16       2.8553      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.007   0.000   0.002
 -4.033  -6.864   0.014   0.001   0.004
  0.007   0.014  -0.326   0.001   0.004
  0.000   0.001   0.001  -0.341   0.000
  0.002   0.004   0.004   0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.310  -0.016  -0.085
 -0.406   0.059   0.045   0.002   0.012
 -0.310   0.045   0.035   0.002   0.009
 -0.016   0.002   0.002   0.000   0.000
 -0.085   0.012   0.009   0.000   0.003


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


    CHARGE:  cpu time      0.1296: real time      0.1296
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1081: real time      0.1082
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1130: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48260    14.01894    -2.68848     4.55061     0.86333     0.23593
  Hartree     8.21957    10.27902     8.05935     0.59308     0.11252     0.03075
  E(xc)      -5.83131    -5.63806    -5.84634     0.05706     0.01083     0.00296
  Local     -15.87619   -27.72524   -14.95439    -3.45708    -0.65587    -0.17923
  n-local    -5.13084    -5.81533    -5.07753    -0.20216    -0.03836    -0.01047
  augment     0.25573     0.21147     0.25917    -0.01309    -0.00247    -0.00068
  Kinetic    19.72791    13.53525    20.20970    -1.82857    -0.34690    -0.09479
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10799    -1.12419    -0.02877    -0.30014    -0.05692    -0.01553
  in kB      -0.17301    -1.80116    -0.04609    -0.48088    -0.09120    -0.02488
  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.    -0.173      -1.801       0.034      -0.481      -0.096      -0.026

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.513E+01 -.188E+02 -.974E+00   0.591E+01 0.216E+02 0.112E+01   -.116E+01 -.426E+01 -.221E+00   0.115E-04 0.543E-04 -.194E-05
   0.513E+01 0.188E+02 0.974E+00   -.591E+01 -.216E+02 -.112E+01   0.116E+01 0.426E+01 0.221E+00   -.694E-05 -.390E-04 0.258E-05
 -----------------------------------------------------------------------------------------------
   -.583E-05 -.201E-04 -.929E-06   0.000E+00 0.000E+00 0.000E+00   -.667E-06 -.194E-05 -.624E-07   0.456E-05 0.153E-04 0.639E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10531      5.38537      5.01998        -0.388174     -1.421312     -0.073746
      4.89469      4.61463      4.98002         0.388172      1.421305      0.073746
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000007     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349793 eV

  energy  without entropy=       -6.73349793  energy(sigma->0) =       -6.73349793
 d Force = 0.7333524E-06[-0.223E-03, 0.225E-03]  d Energy = 0.4042014E-06 0.329E-06
 d Force =-0.1845341E-05[ 0.341E-02,-0.342E-02]  d Ewald  =-0.1845743E-05 0.402E-09
 


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


    POTLOK:  cpu time      0.1480: real time      0.1481


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733498  see above
  kinetic energy EKIN   =         0.025117
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.47 K)
  nose potential ES     =        -0.000874
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0706: real time      0.0706
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2923: real time      1.2942


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0727
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.1134: real time      0.1134
    --------------------------------------------
      LOOP:  cpu time      0.4107: real time      0.4109

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1379327E-05  (-0.5379228E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.60283E-04    rms(broyden)= 0.60243E-04
  rms(prec ) = 0.84356E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786327
  -Hartree energ DENC   =       -26.55856483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18642984
  PAW double counting   =        20.26692503      -20.31191740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14792084
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349850 eV

  energy without entropy =       -6.73349850  energy(sigma->0) =       -6.73349850


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0420: real time      0.0420
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1600: real time      0.1601

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7714510E-06  (-0.1629214E-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  =         9.84786327
  -Hartree energ DENC   =       -26.55825246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638347
  PAW double counting   =        20.26609975      -20.31108911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14819062
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349927 eV

  energy without entropy =       -6.73349927  energy(sigma->0) =       -6.73349927


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




 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 -41.3366
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.4009     alpha+bet : -0.0552

 val. band max:      -10.0740953098   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1797417323   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8943535775
 Fermi energy:        -9.9975638001

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1797      0.00000
      3       0.2111      0.00000
      4       0.9272      0.00000
      5       0.9313      0.00000
      6       1.3220      0.00000
      7       1.3625      0.00000
      8       1.3858      0.00000
      9       1.8235      0.00000
     10       2.2497      0.00000
     11       2.2774      0.00000
     12       2.6861      0.00000
     13       2.6996      0.00000
     14       2.7341      0.00000
     15       2.8087      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   0.007   0.000   0.002
 -4.033  -6.864   0.014   0.000   0.004
  0.007   0.014  -0.326   0.000   0.004
  0.000   0.000   0.000  -0.341   0.000
  0.002   0.004   0.004   0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.311  -0.010  -0.085
 -0.406   0.059   0.045   0.001   0.012
 -0.311   0.045   0.035   0.001   0.009
 -0.010   0.001   0.001   0.000   0.000
 -0.085   0.012   0.009   0.000   0.003


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


    CHARGE:  cpu time      0.1291: real time      0.1291
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1078: real time      0.1079
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1133: real time      0.1133
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48075    14.04529    -2.71668     4.55755     0.52826     0.14435
  Hartree     8.21976    10.28244     8.05557     0.59398     0.06885     0.01882
  E(xc)      -5.83137    -5.63781    -5.84678     0.05715     0.00662     0.00181
  Local     -15.87756   -27.74524   -14.93282    -3.46232    -0.40132    -0.10966
  n-local    -5.13088    -5.81645    -5.07624    -0.20247    -0.02347    -0.00640
  augment     0.25571     0.21139     0.25928    -0.01310    -0.00151    -0.00041
  Kinetic    19.72699    13.52465    20.22072    -1.83134    -0.21227    -0.05800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10836    -1.12598    -0.02720    -0.30055    -0.03484    -0.00950
  in kB      -0.17361    -1.80402    -0.04358    -0.48153    -0.05582    -0.01522
  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.    -0.174      -1.804       0.036      -0.481      -0.059      -0.016

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.514E+01 -.188E+02 -.596E+00   0.592E+01 0.216E+02 0.686E+00   -.117E+01 -.426E+01 -.135E+00   -.394E-04 -.154E-03 -.730E-06
   0.514E+01 0.188E+02 0.596E+00   -.592E+01 -.216E+02 -.686E+00   0.117E+01 0.426E+01 0.135E+00   0.206E-04 0.903E-04 -.292E-05
 -----------------------------------------------------------------------------------------------
   0.248E-04 0.848E-04 0.556E-05   0.000E+00 0.000E+00 0.000E+00   0.269E-05 0.758E-05 0.908E-06   -.188E-04 -.635E-04 -.365E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10538      5.38567      5.01221        -0.388431     -1.422279     -0.045095
      4.89462      4.61433      4.98779         0.388440      1.422308      0.045098
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000029      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349927 eV

  energy  without entropy=       -6.73349927  energy(sigma->0) =       -6.73349927
 d Force = 0.9216497E-06[-0.222E-03, 0.224E-03]  d Energy = 0.1349109E-05-0.427E-06
 d Force =-0.1247493E-05[ 0.339E-02,-0.339E-02]  d Ewald  =-0.1247760E-05 0.267E-09
 


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


    POTLOK:  cpu time      0.1486: real time      0.1486


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733499  see above
  kinetic energy EKIN   =         0.024940
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.41 K)
  nose potential ES     =        -0.000690
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2761: real time      1.2780


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0735
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1107: real time      0.1107
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4097: real time      0.4098

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7038413E-05  (-0.9535199E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.66925E-04    rms(broyden)= 0.66892E-04
  rms(prec ) = 0.11966E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786393
  -Hartree energ DENC   =       -26.55718758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18623662
  PAW double counting   =        20.26320017      -20.30817926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14911177
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349146 eV

  energy without entropy =       -6.73349146  energy(sigma->0) =       -6.73349146


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0634: real time      0.0635
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1113: real time      0.1113
    MIXING:  cpu time      0.1135: real time      0.1135
    --------------------------------------------
      LOOP:  cpu time      0.3848: real time      0.3849

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1822915E-05  (-0.8489344E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.39814E-04    rms(broyden)= 0.39811E-04
  rms(prec ) = 0.90919E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2355
  2.2355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786393
  -Hartree energ DENC   =       -26.55753354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18628534
  PAW double counting   =        20.26412394      -20.30910622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14881316
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349329 eV

  energy without entropy =       -6.73349329  energy(sigma->0) =       -6.73349329


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0567: real time      0.0568
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1124: real time      0.1124
    MIXING:  cpu time      0.1140: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time      0.4008: real time      0.4010

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3979105E-05  (-0.3945264E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.15575E-04    rms(broyden)= 0.15573E-04
  rms(prec ) = 0.57044E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6521
  1.1969  2.1073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786393
  -Hartree energ DENC   =       -26.55800652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634987
  PAW double counting   =        20.26533170      -20.31031862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840405
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349727 eV

  energy without entropy =       -6.73349727  energy(sigma->0) =       -6.73349727


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0493: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1114: real time      0.1114
    MIXING:  cpu time      0.1149: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time      0.3934: real time      0.3935

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3647187E-05  (-0.4105996E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.72281E-05    rms(broyden)= 0.72280E-05
  rms(prec ) = 0.30898E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0456
  5.9860  1.0027  2.1481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786393
  -Hartree energ DENC   =       -26.55792156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633373
  PAW double counting   =        20.26504110      -20.31002720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847735
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350091 eV

  energy without entropy =       -6.73350091  energy(sigma->0) =       -6.73350091


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1140: real time      0.1140
    MIXING:  cpu time      0.1156: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time      0.3967: real time      0.3968

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2766900E-05  (-0.1081377E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.30611E-05    rms(broyden)= 0.30610E-05
  rms(prec ) = 0.44382E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4751
  8.3454  1.0109  2.2721  2.2721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786393
  -Hartree energ DENC   =       -26.55790358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632822
  PAW double counting   =        20.26496985      -20.30995574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849278
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350368 eV

  energy without entropy =       -6.73350368  energy(sigma->0) =       -6.73350368


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




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0546
    SETDIJ:  cpu time      0.0633: real time      0.0632
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1601: real time      0.1601

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5295119E-07  (-0.6482281E-10)
 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  =         9.84786393
  -Hartree energ DENC   =       -26.55791587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633020
  PAW double counting   =        20.26505868      -20.31004468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848243
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350373 eV

  energy without entropy =       -6.73350373  energy(sigma->0) =       -6.73350373


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




 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):  -0.3854     alpha+bet : -0.0552

 val. band max:      -10.0742412131   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1668342549   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9074069582
 Fermi energy:        -9.9976230355

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1668      0.00000
      3       0.2095      0.00000
      4       0.9327      0.00000
      5       0.9350      0.00000
      6       1.3498      0.00000
      7       1.3785      0.00000
      8       1.3946      0.00000
      9       1.8603      0.00000
     10       2.2727      0.00000
     11       2.2751      0.00000
     12       2.6964      0.00000
     13       2.7018      0.00000
     14       2.7382      0.00000
     15       2.8491      0.00000
     16       2.8753      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.007   0.000   0.002
 -4.033  -6.864   0.014   0.000   0.004
  0.007   0.014  -0.326   0.000   0.004
  0.000   0.000   0.000  -0.341   0.000
  0.002   0.004   0.004   0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.311  -0.004  -0.085
 -0.406   0.059   0.045   0.001   0.012
 -0.311   0.045   0.035   0.000   0.009
 -0.004   0.001   0.000   0.000   0.000
 -0.085   0.012   0.009   0.000   0.003


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


    CHARGE:  cpu time      0.1307: real time      0.1307
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1079: real time      0.1079
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1158: real time      0.1158
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.47984    14.05895    -2.73125     4.56106     0.19354     0.05288
  Hartree     8.21992    10.28431     8.05367     0.59444     0.02522     0.00689
  E(xc)      -5.83129    -5.63758    -5.84689     0.05720     0.00243     0.00066
  Local     -15.87829   -27.75578   -14.92170    -3.46501    -0.14703    -0.04017
  n-local    -5.13095    -5.81708    -5.07563    -0.20262    -0.00860    -0.00235
  augment     0.25571     0.21135     0.25934    -0.01310    -0.00056    -0.00015
  Kinetic    19.72677    13.51926    20.22671    -1.83276    -0.07776    -0.02125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10823    -1.12682    -0.02600    -0.30080    -0.01276    -0.00348
  in kB      -0.17340    -1.80537    -0.04166    -0.48194    -0.02045    -0.00557
  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.    -0.173      -1.805       0.038      -0.482      -0.022      -0.006

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.514E+01 -.188E+02 -.218E+00   0.592E+01 0.217E+02 0.251E+00   -.117E+01 -.427E+01 -.495E-01   -.215E-05 -.777E-05 -.407E-06
   0.514E+01 0.188E+02 0.218E+00   -.592E+01 -.217E+02 -.251E+00   0.117E+01 0.427E+01 0.495E-01   -.277E-06 -.102E-05 0.206E-06
 -----------------------------------------------------------------------------------------------
   0.272E-05 0.897E-05 0.721E-06   0.000E+00 0.000E+00 0.000E+00   0.350E-06 0.100E-05 0.184E-06   -.243E-05 -.879E-05 -.200E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10542      5.38583      5.00447        -0.388612     -1.422942     -0.016521
      4.89458      4.61417      4.99553         0.388613      1.422943      0.016522
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350373 eV

  energy  without entropy=       -6.73350373  energy(sigma->0) =       -6.73350373
 d Force = 0.5847046E-06[-0.221E-03, 0.222E-03]  d Energy = 0.4459193E-05-0.387E-05
 d Force =-0.6484147E-06[ 0.336E-02,-0.337E-02]  d Ewald  =-0.6583566E-06 0.994E-08
 


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


    POTLOK:  cpu time      0.1484: real time      0.1484


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733504  see above
  kinetic energy EKIN   =         0.024778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.53 K)
  nose potential ES     =        -0.000520
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      2.8547: real time      2.8569


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0728
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1111
    MIXING:  cpu time      0.1128: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time      0.4095: real time      0.4096

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1218688E-04  (-0.1472727E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.34370E-04    rms(broyden)= 0.34321E-04
  rms(prec ) = 0.99973E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786398
  -Hartree energ DENC   =       -26.55820156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638042
  PAW double counting   =        20.26578396      -20.31077258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14823214
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349149 eV

  energy without entropy =       -6.73349149  energy(sigma->0) =       -6.73349149


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0636: real time      0.0637
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1118: real time      0.1118
    MIXING:  cpu time      0.1137: real time      0.1137
    --------------------------------------------
      LOOP:  cpu time      0.3857: real time      0.3859

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1916718E-05  (-0.6008563E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.23433E-04    rms(broyden)= 0.23429E-04
  rms(prec ) = 0.85106E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0235
  2.0235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786398
  -Hartree energ DENC   =       -26.55805527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635746
  PAW double counting   =        20.26538051      -20.31036782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835871
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349341 eV

  energy without entropy =       -6.73349341  energy(sigma->0) =       -6.73349341


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1138: real time      0.1138
    MIXING:  cpu time      0.1140: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time      0.3948: real time      0.3949

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5592654E-05  (-0.6323017E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.15021E-04    rms(broyden)= 0.15021E-04
  rms(prec ) = 0.49485E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8037
  1.1918  2.4157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786398
  -Hartree energ DENC   =       -26.55782586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632030
  PAW double counting   =        20.26475078      -20.30973558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855905
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349900 eV

  energy without entropy =       -6.73349900  energy(sigma->0) =       -6.73349900


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1107: real time      0.1107
    MIXING:  cpu time      0.1149: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time      0.3926: real time      0.3928

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3746200E-05  (-0.7144894E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.10841E-04    rms(broyden)= 0.10841E-04
  rms(prec ) = 0.19547E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7324
  8.0053  1.0070  2.1849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786398
  -Hartree energ DENC   =       -26.55782613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631789
  PAW double counting   =        20.26478279      -20.30976762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856008
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350275 eV

  energy without entropy =       -6.73350275  energy(sigma->0) =       -6.73350275


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0634: real time      0.0635
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1669: real time      0.1671

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8967045E-06  (-0.3946134E-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  =         9.84786398
  -Hartree energ DENC   =       -26.55791543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633039
  PAW double counting   =        20.26504872      -20.31003460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848313
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350365 eV

  energy without entropy =       -6.73350365  energy(sigma->0) =       -6.73350365


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




 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):  -0.3871     alpha+bet : -0.0552

 val. band max:      -10.0742415662   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1682973217   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9059442445
 Fermi energy:        -9.9976620431

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1683      0.00000
      3       0.2095      0.00000
      4       0.9321      0.00000
      5       0.9352      0.00000
      6       1.3468      0.00000
      7       1.3766      0.00000
      8       1.3936      0.00000
      9       1.8584      0.00000
     10       2.2713      0.00000
     11       2.2726      0.00000
     12       2.6924      0.00000
     13       2.7036      0.00000
     14       2.7400      0.00000
     15       2.8440      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   0.007  -0.000   0.002
 -4.033  -6.864   0.014  -0.000   0.004
  0.007   0.014  -0.326  -0.000   0.004
 -0.000  -0.000  -0.000  -0.341  -0.000
  0.002   0.004   0.004  -0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.311   0.003  -0.085
 -0.406   0.059   0.045  -0.000   0.012
 -0.311   0.045   0.035  -0.000   0.009
  0.003  -0.000  -0.000   0.000  -0.000
 -0.085   0.012   0.009  -0.000   0.003


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


    CHARGE:  cpu time      0.1307: real time      0.1307
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1076: real time      0.1076
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1152: real time      0.1152
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.47986    14.06004    -2.73232     4.56117    -0.14044    -0.03837
  Hartree     8.21992    10.28446     8.05353     0.59445    -0.01830    -0.00500
  E(xc)      -5.83129    -5.63756    -5.84690     0.05720    -0.00176    -0.00048
  Local     -15.87828   -27.75662   -14.92088    -3.46510     0.10669     0.02915
  n-local    -5.13095    -5.81713    -5.07558    -0.20263     0.00624     0.00170
  augment     0.25571     0.21134     0.25935    -0.01310     0.00040     0.00011
  Kinetic    19.72678    13.51883    20.22714    -1.83281     0.05643     0.01542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10822    -1.12690    -0.02592    -0.30081     0.00926     0.00252
  in kB      -0.17339    -1.80549    -0.04153    -0.48196     0.01483     0.00404
  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.    -0.173      -1.805       0.038      -0.482       0.015       0.004

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.514E+01 -.188E+02 0.158E+00   0.592E+01 0.217E+02 -.182E+00   -.117E+01 -.427E+01 0.359E-01   -.186E-05 -.684E-05 0.181E-05
   0.514E+01 0.188E+02 -.158E+00   -.592E+01 -.217E+02 0.182E+00   0.117E+01 0.427E+01 -.359E-01   -.161E-05 -.566E-05 -.130E-05
 -----------------------------------------------------------------------------------------------
   0.256E-05 0.936E-05 -.129E-05   0.000E+00 0.000E+00 0.000E+00   0.392E-06 0.140E-05 -.320E-06   -.348E-05 -.125E-04 0.509E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10542      5.38584      4.99675        -0.388613     -1.422995      0.011989
      4.89458      4.61416      5.00325         0.388612      1.422993     -0.011990
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350365 eV

  energy  without entropy=       -6.73350365  energy(sigma->0) =       -6.73350365
 d Force = 0.3823805E-07[-0.220E-03, 0.220E-03]  d Energy =-0.8755374E-07 0.126E-06
 d Force =-0.5133582E-07[ 0.334E-02,-0.334E-02]  d Ewald  =-0.5134463E-07 0.881E-11
 


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


    POTLOK:  cpu time      0.1489: real time      0.1490


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733504  see above
  kinetic energy EKIN   =         0.024633
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.85 K)
  nose potential ES     =        -0.000369
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0704: real time      0.0705
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      2.4584: real time      2.4606


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0728
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1128: real time      0.1128
    MIXING:  cpu time      0.1127: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time      0.4040: real time      0.4042

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2305470E-05  (-0.4841809E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.99035E-05    rms(broyden)= 0.97055E-05
  rms(prec ) = 0.29479E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786343
  -Hartree energ DENC   =       -26.55786758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632638
  PAW double counting   =        20.26506699      -20.31005259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852350
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350044 eV

  energy without entropy =       -6.73350044  energy(sigma->0) =       -6.73350044


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1672: real time      0.1673

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4896972E-06  (-0.2193595E-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  =         9.84786343
  -Hartree energ DENC   =       -26.55789797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633043
  PAW double counting   =        20.26515395      -20.31013974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849746
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350093 eV

  energy without entropy =       -6.73350093  energy(sigma->0) =       -6.73350093


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




 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):  -0.3977     alpha+bet : -0.0552

 val. band max:      -10.0742487292   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1768033710   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8974453582
 Fermi energy:        -9.9976940358

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1768      0.00000
      3       0.2107      0.00000
      4       0.9279      0.00000
      5       0.9324      0.00000
      6       1.3270      0.00000
      7       1.3659      0.00000
      8       1.3886      0.00000
      9       1.8319      0.00000
     10       2.2547      0.00000
     11       2.2759      0.00000
     12       2.6856      0.00000
     13       2.7007      0.00000
     14       2.7372      0.00000
     15       2.8146      0.00000
     16       2.8646      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.007  -0.000   0.002
 -4.033  -6.864   0.014  -0.000   0.004
  0.007   0.014  -0.326  -0.000   0.004
 -0.000  -0.000  -0.000  -0.341  -0.000
  0.002   0.004   0.004  -0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.311   0.009  -0.085
 -0.406   0.059   0.045  -0.001   0.012
 -0.311   0.045   0.035  -0.001   0.009
  0.009  -0.001  -0.001   0.000  -0.000
 -0.085   0.012   0.009  -0.000   0.003


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


    CHARGE:  cpu time      0.1293: real time      0.1294
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1078: real time      0.1078
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1129: real time      0.1130
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48080    14.04866    -2.72000     4.55792    -0.47329    -0.12932
  Hartree     8.21980    10.28295     8.05517     0.59403    -0.06168    -0.01685
  E(xc)      -5.83130    -5.63771    -5.84675     0.05716    -0.00593    -0.00162
  Local     -15.87756   -27.74792   -14.93030    -3.46263     0.35955     0.09824
  n-local    -5.13091    -5.81663    -5.07613    -0.20249     0.02103     0.00574
  augment     0.25571     0.21138     0.25929    -0.01310     0.00136     0.00037
  Kinetic    19.72717    13.52340    20.22222    -1.83150     0.19016     0.05195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10815    -1.12613    -0.02675    -0.30061     0.03120     0.00851
  in kB      -0.17327    -1.80426    -0.04286    -0.48163     0.04998     0.01363
  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.    -0.173      -1.804       0.036      -0.482       0.051       0.014

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.514E+01 -.188E+02 0.534E+00   0.592E+01 0.216E+02 -.614E+00   -.117E+01 -.426E+01 0.121E+00   0.466E-05 0.863E-05 0.272E-05
   0.514E+01 0.188E+02 -.534E+00   -.592E+01 -.216E+02 0.614E+00   0.117E+01 0.426E+01 -.121E+00   0.301E-05 0.194E-04 -.312E-05
 -----------------------------------------------------------------------------------------------
   -.974E-05 -.367E-04 -.533E-06   0.000E+00 0.000E+00 0.000E+00   -.830E-06 -.344E-05 -.359E-06   0.767E-05 0.281E-04 -.399E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10538      5.38571      4.98906        -0.388462     -1.422543      0.040408
      4.89462      4.61429      5.01094         0.388459      1.422531     -0.040409
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000012     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350093 eV

  energy  without entropy=       -6.73350093  energy(sigma->0) =       -6.73350093
 d Force =-0.5522713E-06[-0.219E-03, 0.218E-03]  d Energy =-0.2712477E-05 0.216E-05
 d Force = 0.5408289E-06[ 0.333E-02,-0.333E-02]  d Ewald  = 0.5507631E-06-0.993E-08
 


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


    POTLOK:  cpu time      0.1482: real time      0.1482


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733501  see above
  kinetic energy EKIN   =         0.024507
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.39 K)
  nose potential ES     =        -0.000237
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0705: real time      0.0706
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2761: real time      1.2780


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0727
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1118: real time      0.1119
    MIXING:  cpu time      0.1130: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time      0.4103: real time      0.4105

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3064111E-05  (-0.3669982E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.13779E-04    rms(broyden)= 0.13602E-04
  rms(prec ) = 0.46698E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786230
  -Hartree energ DENC   =       -26.55792294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633703
  PAW double counting   =        20.26569442      -20.31068060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847402
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349738 eV

  energy without entropy =       -6.73349738  energy(sigma->0) =       -6.73349738


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1602: real time      0.1602

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7761938E-06  (-0.8933654E-09)
 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  =         9.84786230
  -Hartree energ DENC   =       -26.55791150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633449
  PAW double counting   =        20.26564321      -20.31062926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848381
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349816 eV

  energy without entropy =       -6.73349816  energy(sigma->0) =       -6.73349816


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




 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 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4017     alpha+bet : -0.0552

 val. band max:      -10.0742419056   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1803612492   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8938806564
 Fermi energy:        -9.9977121402

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1804      0.00000
      3       0.2116      0.00000
      4       0.9262      0.00000
      5       0.9311      0.00000
      6       1.3209      0.00000
      7       1.3621      0.00000
      8       1.3840      0.00000
      9       1.8236      0.00000
     10       2.2480      0.00000
     11       2.2761      0.00000
     12       2.6899      0.00000
     13       2.6972      0.00000
     14       2.7319      0.00000
     15       2.8074      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   0.007  -0.000   0.002
 -4.033  -6.864   0.014  -0.001   0.004
  0.007   0.014  -0.326  -0.001   0.004
 -0.000  -0.001  -0.001  -0.341  -0.000
  0.002   0.004   0.004  -0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.311   0.015  -0.085
 -0.406   0.059   0.045  -0.002   0.012
 -0.311   0.045   0.035  -0.002   0.009
  0.015  -0.002  -0.002   0.000  -0.000
 -0.085   0.012   0.009  -0.000   0.003


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


    CHARGE:  cpu time      0.1290: real time      0.1290
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1178: real time      0.1178
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1137: real time      0.1138
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48265    14.02491    -2.69441     4.55134    -0.80466    -0.21985
  Hartree     8.21955    10.27979     8.05857     0.59317    -0.10487    -0.02865
  E(xc)      -5.83133    -5.63801    -5.84644     0.05707    -0.01009    -0.00276
  Local     -15.87615   -27.72976   -14.94987    -3.45762     0.61130     0.16702
  n-local    -5.13083    -5.81558    -5.07726    -0.20219     0.03575     0.00975
  augment     0.25572     0.21145     0.25919    -0.01309     0.00230     0.00063
  Kinetic    19.72790    13.53289    20.21197    -1.82885     0.32332     0.08833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10804    -1.12456    -0.02849    -0.30018     0.05305     0.01447
  in kB      -0.17309    -1.80175    -0.04564    -0.48094     0.08500     0.02319
  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.    -0.173      -1.802       0.033      -0.481       0.088       0.024

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.513E+01 -.188E+02 0.908E+00   0.591E+01 0.216E+02 -.105E+01   -.116E+01 -.426E+01 0.206E+00   -.783E-05 -.418E-04 0.179E-05
   0.513E+01 0.188E+02 -.908E+00   -.591E+01 -.216E+02 0.105E+01   0.116E+01 0.426E+01 -.206E+00   -.540E-05 -.746E-05 -.783E-06
 -----------------------------------------------------------------------------------------------
   0.176E-04 0.640E-04 -.352E-05   0.000E+00 0.000E+00 0.000E+00   0.169E-05 0.601E-05 -.494E-06   -.132E-04 -.492E-04 0.101E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10530      5.38544      4.98138        -0.388159     -1.421539      0.068719
      4.89470      4.61456      5.01862         0.388165      1.421560     -0.068722
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000021     -0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349816 eV

  energy  without entropy=       -6.73349816  energy(sigma->0) =       -6.73349816
 d Force =-0.8606069E-06[-0.218E-03, 0.217E-03]  d Energy =-0.2777615E-05 0.192E-05
 d Force = 0.1125335E-05[ 0.331E-02,-0.331E-02]  d Ewald  = 0.1125572E-05-0.237E-09
 


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


    POTLOK:  cpu time      0.1495: real time      0.1495


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733498  see above
  kinetic energy EKIN   =         0.024403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.18 K)
  nose potential ES     =        -0.000128
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2872: real time      1.2888


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0735
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0421: real time      0.0421
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1111: real time      0.1111
    MIXING:  cpu time      0.1128: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time      0.4030: real time      0.4031

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3346269E-05  (-0.2265073E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.32247E-04    rms(broyden)= 0.32184E-04
  rms(prec ) = 0.42788E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786060
  -Hartree energ DENC   =       -26.55782587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631748
  PAW double counting   =        20.26586966      -20.31085471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855431
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350073 eV

  energy without entropy =       -6.73350073  energy(sigma->0) =       -6.73350073


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0635: real time      0.0636
     EDDAV:  cpu time      0.0567: real time      0.0567
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1746: real time      0.1747

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1700889E-06  (-0.7990373E-09)
 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  =         9.84786060
  -Hartree energ DENC   =       -26.55786467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632314
  PAW double counting   =        20.26600147      -20.31098691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852095
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350090 eV

  energy without entropy =       -6.73350090  energy(sigma->0) =       -6.73350090


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




 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 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3899     alpha+bet : -0.0552

 val. band max:      -10.0742604764   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699442632   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9043162133
 Fermi energy:        -9.9976404696

 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       0.2096      0.00000
      4       0.9327      0.00000
      5       0.9347      0.00000
      6       1.3420      0.00000
      7       1.3761      0.00000
      8       1.3898      0.00000
      9       1.8446      0.00000
     10       2.2636      0.00000
     11       2.2766      0.00000
     12       2.6848      0.00000
     13       2.7042      0.00000
     14       2.7434      0.00000
     15       2.8358      0.00000
     16       2.8756      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.007  -0.000   0.002
 -4.033  -6.864   0.014  -0.001   0.004
  0.007   0.014  -0.326  -0.001   0.004
 -0.000  -0.001  -0.001  -0.341  -0.000
  0.002   0.004   0.004  -0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.310   0.021  -0.085
 -0.406   0.059   0.045  -0.003   0.012
 -0.310   0.045   0.035  -0.002   0.009
  0.021  -0.003  -0.002   0.000  -0.001
 -0.085   0.012   0.009  -0.001   0.003


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


    CHARGE:  cpu time      0.1292: real time      0.1292
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1086: real time      0.1086
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48540    13.98891    -2.65566     4.54144    -1.13422    -0.30988
  Hartree     8.21919    10.27501     8.06372     0.59188    -0.14782    -0.04039
  E(xc)      -5.83135    -5.63844    -5.84594     0.05695    -0.01422    -0.00389
  Local     -15.87404   -27.70226   -14.97948    -3.45011     0.86166     0.23542
  n-local    -5.13071    -5.81399    -5.07897    -0.20175     0.05039     0.01375
  augment     0.25573     0.21156     0.25906    -0.01306     0.00325     0.00089
  Kinetic    19.72901    13.54726    20.19652    -1.82488     0.45577     0.12451
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10783    -1.12220    -0.03100    -0.29953     0.07481     0.02040
  in kB      -0.17276    -1.79797    -0.04967    -0.47991     0.11986     0.03269
  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.    -0.173      -1.798       0.028      -0.480       0.124       0.034

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.513E+01 -.188E+02 0.128E+01   0.590E+01 0.216E+02 -.147E+01   -.116E+01 -.426E+01 0.290E+00   0.256E-04 0.930E-04 -.636E-05
   0.513E+01 0.188E+02 -.128E+01   -.590E+01 -.216E+02 0.147E+01   0.116E+01 0.426E+01 -.291E+00   0.194E-04 0.747E-04 -.185E-06
 -----------------------------------------------------------------------------------------------
   -.600E-04 -.222E-03 0.653E-05   0.000E+00 0.000E+00 0.000E+00   -.518E-05 -.203E-04 -.101E-05   0.450E-04 0.168E-03 -.654E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10519      5.38503      4.97373        -0.387743     -1.420082      0.096913
      4.89481      4.61497      5.02627         0.387723      1.420007     -0.096914
 -----------------------------------------------------------------------------------
    total drift:                               -0.000020     -0.000075     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350090 eV

  energy  without entropy=       -6.73350090  energy(sigma->0) =       -6.73350090
 d Force =-0.6693099E-06[-0.217E-03, 0.216E-03]  d Energy = 0.2740164E-05-0.341E-05
 d Force = 0.1699702E-05[ 0.330E-02,-0.330E-02]  d Ewald  = 0.1700061E-05-0.359E-09
 


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


    POTLOK:  cpu time      0.1488: real time      0.1488


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733501  see above
  kinetic energy EKIN   =         0.024321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.23 K)
  nose potential ES     =        -0.000042
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0082: real time      0.0083
     LOOP+:  cpu time      1.2835: real time      1.2852


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0736
    SETDIJ:  cpu time      0.0633: real time      0.0634
     EDDAV:  cpu time      0.0421: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1129: real time      0.1129
    MIXING:  cpu time      0.1133: real time      0.1134
    --------------------------------------------
      LOOP:  cpu time      0.4053: real time      0.4054

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1404179E-05  (-0.4375901E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.36948E-04    rms(broyden)= 0.36886E-04
  rms(prec ) = 0.52792E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785834
  -Hartree energ DENC   =       -26.55796847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633905
  PAW double counting   =        20.26710203      -20.31208851
  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  =        -6.73349932 eV

  energy without entropy =       -6.73349932  energy(sigma->0) =       -6.73349932


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0569: real time      0.0569
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1746: real time      0.1747

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3833371E-06  (-0.3203482E-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  =         9.84785834
  -Hartree energ DENC   =       -26.55791915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633154
  PAW double counting   =        20.26697569      -20.31196178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847077
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349971 eV

  energy without entropy =       -6.73349971  energy(sigma->0) =       -6.73349971


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




 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 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3934     alpha+bet : -0.0552

 val. band max:      -10.0742353833   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1743685765   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8998668068
 Fermi energy:        -9.9976996467

 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       0.2076      0.00000
      4       0.9321      0.00000
      5       0.9346      0.00000
      6       1.3453      0.00000
      7       1.3661      0.00000
      8       1.3840      0.00000
      9       1.8543      0.00000
     10       2.2488      0.00000
     11       2.2638      0.00000
     12       2.6826      0.00000
     13       2.7035      0.00000
     14       2.7410      0.00000
     15       2.8370      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   0.007  -0.001   0.002
 -4.033  -6.864   0.014  -0.001   0.004
  0.007   0.014  -0.326  -0.001   0.004
 -0.001  -0.001  -0.001  -0.341  -0.000
  0.002   0.004   0.004  -0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.310   0.027  -0.085
 -0.406   0.059   0.045  -0.004   0.012
 -0.310   0.045   0.034  -0.003   0.009
  0.027  -0.004  -0.003   0.000  -0.001
 -0.085   0.012   0.009  -0.001   0.003


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


    CHARGE:  cpu time      0.1303: real time      0.1303
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1078: real time      0.1079
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1129: real time      0.1129
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48904    13.94075    -2.60385     4.52827    -1.46164    -0.39933
  Hartree     8.21870    10.26861     8.07058     0.59017    -0.19050    -0.05205
  E(xc)      -5.83141    -5.63905    -5.84530     0.05678    -0.01832    -0.00501
  Local     -15.87125   -27.66543   -15.01907    -3.44010     1.11040     0.30337
  n-local    -5.13054    -5.81186    -5.08126    -0.20117     0.06494     0.01772
  augment     0.25574     0.21170     0.25891    -0.01303     0.00421     0.00114
  Kinetic    19.73043    13.56646    20.17581    -1.81958     0.58733     0.16045
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10763    -1.11907    -0.03443    -0.29866     0.09641     0.02629
  in kB      -0.17245    -1.79295    -0.05516    -0.47850     0.15447     0.04212
  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.    -0.172      -1.793       0.022      -0.478       0.160       0.044

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.512E+01 -.187E+02 0.165E+01   0.590E+01 0.216E+02 -.190E+01   -.116E+01 -.425E+01 0.375E+00   -.282E-04 -.966E-04 0.222E-05
   0.512E+01 0.187E+02 -.165E+01   -.590E+01 -.216E+02 0.190E+01   0.116E+01 0.425E+01 -.375E+00   -.253E-04 -.995E-04 0.712E-05
 -----------------------------------------------------------------------------------------------
   0.728E-04 0.263E-03 -.169E-04   0.000E+00 0.000E+00 0.000E+00   0.704E-05 0.251E-04 -.233E-06   -.535E-04 -.196E-03 0.934E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10503      5.38447      4.96610        -0.387150     -1.417918      0.125001
      4.89497      4.61553      5.03390         0.387176      1.418010     -0.125008
 -----------------------------------------------------------------------------------
    total drift:                                0.000026      0.000092     -0.000008


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349971 eV

  energy  without entropy=       -6.73349971  energy(sigma->0) =       -6.73349971
 d Force = 0.6151390E-08[-0.216E-03, 0.216E-03]  d Energy =-0.1190931E-05 0.120E-05
 d Force = 0.2261510E-05[ 0.329E-02,-0.329E-02]  d Ewald  = 0.2261986E-05-0.476E-09
 


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


    POTLOK:  cpu time      0.1489: real time      0.1490


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733500  see above
  kinetic energy EKIN   =         0.024264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.57 K)
  nose potential ES     =         0.000019
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.996
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.2862: real time      1.2881


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0727
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1127: real time      0.1128
    MIXING:  cpu time      0.1135: real time      0.1135
    --------------------------------------------
      LOOP:  cpu time      0.4116: real time      0.4118

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1080239E-05  (-0.5891457E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.32091E-04    rms(broyden)= 0.32007E-04
  rms(prec ) = 0.57308E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785553
  -Hartree energ DENC   =       -26.55788358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632843
  PAW double counting   =        20.26779117      -20.31277678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849944
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349824 eV

  energy without entropy =       -6.73349824  energy(sigma->0) =       -6.73349824


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0542: real time      0.0543
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1601: real time      0.1602

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5888446E-06  (-0.1539501E-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  =         9.84785553
  -Hartree energ DENC   =       -26.55790477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633111
  PAW double counting   =        20.26783348      -20.31281924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848138
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349883 eV

  energy without entropy =       -6.73349883  energy(sigma->0) =       -6.73349883


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




 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 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3973     alpha+bet : -0.0552

 val. band max:      -10.0742406903   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785658006   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8956748898
 Fermi energy:        -9.9977369403

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1786      0.00000
      3       0.2069      0.00000
      4       0.9305      0.00000
      5       0.9336      0.00000
      6       1.3385      0.00000
      7       1.3598      0.00000
      8       1.3832      0.00000
      9       1.8573      0.00000
     10       2.2367      0.00000
     11       2.2602      0.00000
     12       2.6888      0.00000
     13       2.6999      0.00000
     14       2.7341      0.00000
     15       2.8287      0.00000
     16       2.8560      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.007  -0.001   0.002
 -4.033  -6.864   0.014  -0.002   0.004
  0.007   0.014  -0.326  -0.002   0.004
 -0.001  -0.002  -0.002  -0.341  -0.000
  0.002   0.004   0.004  -0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.309   0.033  -0.084
 -0.406   0.059   0.045  -0.005   0.012
 -0.309   0.045   0.034  -0.004   0.009
  0.033  -0.005  -0.004   0.000  -0.001
 -0.084   0.012   0.009  -0.001   0.003


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


    CHARGE:  cpu time      0.1302: real time      0.1302
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1080: real time      0.1081
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1131: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.49358    13.88052    -2.53908     4.51184    -1.78663    -0.48811
  Hartree     8.21810    10.26062     8.07919     0.58802    -0.23285    -0.06362
  E(xc)      -5.83146    -5.63980    -5.84449     0.05658    -0.02240    -0.00612
  Local     -15.86779   -27.61940   -15.06858    -3.42762     1.35729     0.37082
  n-local    -5.13034    -5.80920    -5.08413    -0.20044     0.07937     0.02166
  augment     0.25575     0.21187     0.25874    -0.01298     0.00514     0.00140
  Kinetic    19.73226    13.59052    20.14997    -1.81298     0.71791     0.19611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10732    -1.11513    -0.03864    -0.29757     0.11784     0.03213
  in kB      -0.17194    -1.78663    -0.06191    -0.47676     0.18880     0.05148
  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.    -0.172      -1.786       0.015      -0.477       0.196       0.053

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.511E+01 -.187E+02 0.202E+01   0.589E+01 0.215E+02 -.233E+01   -.116E+01 -.424E+01 0.459E+00   0.257E-04 0.105E-03 -.706E-05
   0.511E+01 0.187E+02 -.202E+01   -.589E+01 -.215E+02 0.233E+01   0.116E+01 0.424E+01 -.459E+00   0.238E-04 0.741E-04 -.581E-05
 -----------------------------------------------------------------------------------------------
   -.657E-04 -.239E-03 0.215E-04   0.000E+00 0.000E+00 0.000E+00   -.641E-05 -.233E-04 0.138E-05   0.495E-04 0.179E-03 -.129E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10484      5.38378      4.95848        -0.386487     -1.415432      0.153058
      4.89516      4.61622      5.04152         0.386465      1.415349     -0.153048
 -----------------------------------------------------------------------------------
    total drift:                               -0.000023     -0.000083      0.000010


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349883 eV

  energy  without entropy=       -6.73349883  energy(sigma->0) =       -6.73349883
 d Force = 0.6412497E-06[-0.215E-03, 0.216E-03]  d Energy =-0.8747313E-06 0.152E-05
 d Force = 0.2808523E-05[ 0.329E-02,-0.328E-02]  d Ewald  = 0.2809110E-05-0.588E-09
 


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


    POTLOK:  cpu time      0.1487: real time      0.1487


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733499  see above
  kinetic energy EKIN   =         0.024233
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.21 K)
  nose potential ES     =         0.000053
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2782: real time      1.2801


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0729
    SETDIJ:  cpu time      0.0632: real time      0.0632
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1140
    MIXING:  cpu time      0.1126: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time      0.4049: real time      0.4050

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2275080E-05  (-0.9637304E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.47372E-04    rms(broyden)= 0.47319E-04
  rms(prec ) = 0.66939E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785219
  -Hartree energ DENC   =       -26.55793984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633616
  PAW double counting   =        20.26892660      -20.31391264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844941
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350052 eV

  energy without entropy =       -6.73350052  energy(sigma->0) =       -6.73350052


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0631: real time      0.0631
     EDDAV:  cpu time      0.0569: real time      0.0569
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1744: real time      0.1745

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4205579E-06  (-0.1360949E-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  =         9.84785219
  -Hartree energ DENC   =       -26.55793092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633451
  PAW double counting   =        20.26892278      -20.31390876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845716
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350094 eV

  energy without entropy =       -6.73350094  energy(sigma->0) =       -6.73350094


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




 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 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3946     alpha+bet : -0.0552

 val. band max:      -10.0742285804   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1757846532   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8984439272
 Fermi energy:        -9.9977213329

 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       0.2082      0.00000
      4       0.9308      0.00000
      5       0.9322      0.00000
      6       1.3420      0.00000
      7       1.3656      0.00000
      8       1.3838      0.00000
      9       1.8619      0.00000
     10       2.2409      0.00000
     11       2.2632      0.00000
     12       2.6921      0.00000
     13       2.6987      0.00000
     14       2.7346      0.00000
     15       2.8354      0.00000
     16       2.8566      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.007  -0.001   0.002
 -4.033  -6.864   0.014  -0.002   0.004
  0.007   0.014  -0.326  -0.002   0.004
 -0.001  -0.002  -0.002  -0.341  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.308   0.040  -0.084
 -0.406   0.059   0.045  -0.006   0.012
 -0.308   0.045   0.034  -0.004   0.009
  0.040  -0.006  -0.004   0.001  -0.001
 -0.084   0.012   0.009  -0.001   0.003


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


    CHARGE:  cpu time      0.1323: real time      0.1324
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1080: real time      0.1080
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1133: real time      0.1133
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.49900    13.80829    -2.46144     4.49218    -2.10888    -0.57615
  Hartree     8.21737    10.25102     8.08950     0.58546    -0.27484    -0.07509
  E(xc)      -5.83153    -5.64071    -5.84353     0.05633    -0.02645    -0.00722
  Local     -15.86364   -27.56418   -15.12794    -3.41268     1.60210     0.43769
  n-local    -5.13010    -5.80601    -5.08756    -0.19956     0.09369     0.02556
  augment     0.25577     0.21208     0.25854    -0.01291     0.00607     0.00165
  Kinetic    19.73442    13.61938    20.11893    -1.80508     0.84738     0.23148
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10698    -1.11039    -0.04374    -0.29626     0.13907     0.03793
  in kB      -0.17139    -1.77904    -0.07008    -0.47467     0.22282     0.06076
  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.    -0.171      -1.778       0.007      -0.474       0.231       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
 -----------------------------------------------------------------------------------------------
   -.510E+01 -.187E+02 0.239E+01   0.587E+01 0.215E+02 -.276E+01   -.116E+01 -.423E+01 0.543E+00   -.348E-04 -.120E-03 0.167E-04
   0.510E+01 0.187E+02 -.239E+01   -.587E+01 -.215E+02 0.276E+01   0.116E+01 0.423E+01 -.543E+00   -.321E-04 -.124E-03 0.766E-05
 -----------------------------------------------------------------------------------------------
   0.920E-04 0.336E-03 -.367E-04   0.000E+00 0.000E+00 0.000E+00   0.887E-05 0.316E-04 -.218E-05   -.669E-04 -.243E-03 0.243E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10461      5.38294      4.95089        -0.385630     -1.412209      0.181059
      4.89539      4.61706      5.04911         0.385664      1.412333     -0.181073
 -----------------------------------------------------------------------------------
    total drift:                                0.000034      0.000124     -0.000015


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350094 eV

  energy  without entropy=       -6.73350094  energy(sigma->0) =       -6.73350094
 d Force = 0.7997474E-06[-0.215E-03, 0.216E-03]  d Energy = 0.2106793E-05-0.131E-05
 d Force = 0.3338531E-05[ 0.328E-02,-0.328E-02]  d Ewald  = 0.3339234E-05-0.703E-09
 


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


    POTLOK:  cpu time      0.1482: real time      0.1482


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733501  see above
  kinetic energy EKIN   =         0.024226
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.13 K)
  nose potential ES     =         0.000061
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0704: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2878: real time      1.2894


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0722: real time      0.0722
    SETDIJ:  cpu time      0.0629: real time      0.0629
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1143: real time      0.1143
    MIXING:  cpu time      0.1131: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time      0.4117: real time      0.4119

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2032565E-05  (-0.1800792E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.51227E-04    rms(broyden)= 0.51175E-04
  rms(prec ) = 0.67107E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784833
  -Hartree energ DENC   =       -26.55788471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632794
  PAW double counting   =        20.27005674      -20.31504244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849483
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350255 eV

  energy without entropy =       -6.73350255  energy(sigma->0) =       -6.73350255


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0422: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1601: real time      0.1603

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2800593E-06  (-0.2006168E-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  =         9.84784833
  -Hartree energ DENC   =       -26.55788618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632782
  PAW double counting   =        20.27006113      -20.31504689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849347
  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


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




 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 -41.3370
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3930     alpha+bet : -0.0552

 val. band max:      -10.0742467374   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1726794051   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9015673323
 Fermi energy:        -9.9976610594

 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       0.2105      0.00000
      4       0.9274      0.00000
      5       0.9342      0.00000
      6       1.3359      0.00000
      7       1.3726      0.00000
      8       1.3892      0.00000
      9       1.8509      0.00000
     10       2.2617      0.00000
     11       2.2654      0.00000
     12       2.6877      0.00000
     13       2.7006      0.00000
     14       2.7396      0.00000
     15       2.8264      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   0.007  -0.001   0.002
 -4.033  -6.864   0.014  -0.002   0.004
  0.007   0.014  -0.326  -0.002   0.004
 -0.001  -0.002  -0.002  -0.341  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.308   0.046  -0.084
 -0.406   0.059   0.045  -0.007   0.012
 -0.308   0.045   0.034  -0.005   0.009
  0.046  -0.007  -0.005   0.001  -0.001
 -0.084   0.012   0.009  -0.001   0.003


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


    CHARGE:  cpu time      0.1292: real time      0.1292
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1077: real time      0.1077
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1131: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.50530    13.72415    -2.37100     4.46929    -2.42808    -0.66335
  Hartree     8.21654    10.23984     8.10153     0.58248    -0.31645    -0.08646
  E(xc)      -5.83160    -5.64175    -5.84240     0.05604    -0.03045    -0.00832
  Local     -15.85883   -27.49987   -15.19708    -3.39530     1.84460     0.50394
  n-local    -5.12983    -5.80229    -5.09156    -0.19855     0.10787     0.02943
  augment     0.25578     0.21233     0.25831    -0.01284     0.00698     0.00191
  Kinetic    19.73695    13.65302    20.08279    -1.79588     0.97564     0.26652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10655    -1.10483    -0.04966    -0.29475     0.16011     0.04367
  in kB      -0.17071    -1.77014    -0.07957    -0.47224     0.25653     0.06997
  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.    -0.171      -1.769      -0.003      -0.472       0.266       0.073

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.509E+01 -.186E+02 0.276E+01   0.586E+01 0.214E+02 -.318E+01   -.115E+01 -.422E+01 0.627E+00   0.375E-04 0.135E-03 -.120E-04
   0.509E+01 0.186E+02 -.276E+01   -.586E+01 -.214E+02 0.318E+01   0.115E+01 0.422E+01 -.627E+00   0.357E-04 0.133E-03 -.176E-04
 -----------------------------------------------------------------------------------------------
   -.976E-04 -.366E-03 0.493E-04   0.000E+00 0.000E+00 0.000E+00   -.864E-05 -.339E-04 0.414E-05   0.732E-04 0.268E-03 -.296E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10435      5.38197      4.94331        -0.384695     -1.408722      0.209048
      4.89565      4.61803      5.05669         0.384662      1.408590     -0.209024
 -----------------------------------------------------------------------------------
    total drift:                               -0.000033     -0.000132      0.000024


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350283 eV

  energy  without entropy=       -6.73350283  energy(sigma->0) =       -6.73350283
 d Force = 0.5503263E-06[-0.215E-03, 0.216E-03]  d Energy = 0.1892066E-05-0.134E-05
 d Force = 0.3849271E-05[ 0.328E-02,-0.328E-02]  d Ewald  = 0.3859997E-05-0.107E-07
 


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


    POTLOK:  cpu time      0.1484: real time      0.1484


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733503  see above
  kinetic energy EKIN   =         0.024244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.34 K)
  nose potential ES     =         0.000042
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2767: real time      1.2784


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0728
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1110
    MIXING:  cpu time      0.1123: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time      0.4085: real time      0.4086

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2974663E-05  (-0.2201670E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.44221E-04    rms(broyden)= 0.44155E-04
  rms(prec ) = 0.70061E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784399
  -Hartree energ DENC   =       -26.55787832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633071
  PAW double counting   =        20.27133036      -20.31631625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849650
  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     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1677: real time      0.1678

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7020471E-06  (-0.6879642E-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  =         9.84784399
  -Hartree energ DENC   =       -26.55792569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633698
  PAW double counting   =        20.27139277      -20.31637884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845592
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350028 eV

  energy without entropy =       -6.73350028  energy(sigma->0) =       -6.73350028


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




 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 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4016     alpha+bet : -0.0552

 val. band max:      -10.0742279597   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1801506353   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8940773244
 Fermi energy:        -9.9976936376

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1802      0.00000
      3       0.2113      0.00000
      4       0.9268      0.00000
      5       0.9310      0.00000
      6       1.3219      0.00000
      7       1.3628      0.00000
      8       1.3829      0.00000
      9       1.8256      0.00000
     10       2.2476      0.00000
     11       2.2737      0.00000
     12       2.6920      0.00000
     13       2.6966      0.00000
     14       2.7304      0.00000
     15       2.8095      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   0.007  -0.001   0.002
 -4.033  -6.864   0.014  -0.002   0.004
  0.007   0.014  -0.326  -0.002   0.004
 -0.001  -0.002  -0.002  -0.340  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.307   0.052  -0.084
 -0.406   0.059   0.045  -0.008   0.012
 -0.307   0.045   0.034  -0.006   0.009
  0.052  -0.008  -0.006   0.001  -0.002
 -0.084   0.012   0.009  -0.002   0.003


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


    CHARGE:  cpu time      0.1313: real time      0.1314
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1076: real time      0.1076
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1129: real time      0.1129
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.51248    13.62816    -2.26784     4.44321    -2.74394    -0.74964
  Hartree     8.21559    10.22708     8.11524     0.57908    -0.35761    -0.09771
  E(xc)      -5.83170    -5.64295    -5.84112     0.05572    -0.03441    -0.00940
  Local     -15.85334   -27.42648   -15.27595    -3.37548     2.08455     0.56949
  n-local    -5.12951    -5.79805    -5.09612    -0.19739     0.12190     0.03326
  augment     0.25580     0.21261     0.25802    -0.01276     0.00788     0.00215
  Kinetic    19.73982    13.69138    20.04156    -1.78540     1.10257     0.30119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10608    -1.09852    -0.05647    -0.29303     0.18095     0.04935
  in kB      -0.16996    -1.76002    -0.09047    -0.46948     0.28991     0.07907
  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.    -0.170      -1.758      -0.015      -0.469       0.301       0.082

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.507E+01 -.186E+02 0.313E+01   0.584E+01 0.214E+02 -.361E+01   -.115E+01 -.421E+01 0.710E+00   -.340E-04 -.137E-03 0.175E-04
   0.507E+01 0.186E+02 -.313E+01   -.584E+01 -.214E+02 0.361E+01   0.115E+01 0.421E+01 -.710E+00   -.298E-04 -.982E-04 0.188E-04
 -----------------------------------------------------------------------------------------------
   0.866E-04 0.316E-03 -.476E-04   0.000E+00 0.000E+00 0.000E+00   0.810E-05 0.298E-04 -.329E-05   -.639E-04 -.236E-03 0.362E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10404      5.38085      4.93575        -0.383546     -1.404484      0.236943
      4.89596      4.61915      5.06425         0.383577      1.404594     -0.236958
 -----------------------------------------------------------------------------------
    total drift:                                0.000031      0.000110     -0.000015


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350028 eV

  energy  without entropy=       -6.73350028  energy(sigma->0) =       -6.73350028
 d Force = 0.1494782E-06[-0.216E-03, 0.216E-03]  d Energy =-0.2552676E-05 0.270E-05
 d Force = 0.4338687E-05[ 0.329E-02,-0.328E-02]  d Ewald  = 0.4339604E-05-0.917E-09
 


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


    POTLOK:  cpu time      0.1489: real time      0.1490


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733500  see above
  kinetic energy EKIN   =         0.024287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.83 K)
  nose potential ES     =        -0.000003
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
    WAVPRE:  cpu time      0.0701: real time      0.0703
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2833: real time      1.2853


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0728
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1128: real time      0.1128
    MIXING:  cpu time      0.1126: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time      0.4116: real time      0.4117

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1954967E-05  (-0.2094624E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.42139E-04    rms(broyden)= 0.42074E-04
  rms(prec ) = 0.75341E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783919
  -Hartree energ DENC   =       -26.55792458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633895
  PAW double counting   =        20.27252279      -20.31750876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845164
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349762 eV

  energy without entropy =       -6.73349762  energy(sigma->0) =       -6.73349762


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0630: real time      0.0630
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1598: real time      0.1598

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9685355E-06  (-0.6051931E-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  =         9.84783919
  -Hartree energ DENC   =       -26.55786148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632857
  PAW double counting   =        20.27244693      -20.31743258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850565
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349859 eV

  energy without entropy =       -6.73349859  energy(sigma->0) =       -6.73349859


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




 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 -41.3370
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4031     alpha+bet : -0.0552

 val. band max:      -10.0742528248   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1816362848   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8926165400
 Fermi energy:        -9.9977269287

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1816      0.00000
      3       0.2109      0.00000
      4       0.9284      0.00000
      5       0.9310      0.00000
      6       1.3203      0.00000
      7       1.3613      0.00000
      8       1.3804      0.00000
      9       1.8178      0.00000
     10       2.2446      0.00000
     11       2.2755      0.00000
     12       2.6818      0.00000
     13       2.7016      0.00000
     14       2.7341      0.00000
     15       2.8081      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   0.007  -0.001   0.002
 -4.033  -6.864   0.014  -0.003   0.004
  0.007   0.014  -0.326  -0.003   0.004
 -0.001  -0.003  -0.003  -0.340  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.306   0.058  -0.084
 -0.406   0.059   0.045  -0.008   0.012
 -0.306   0.045   0.034  -0.006   0.009
  0.058  -0.008  -0.006   0.001  -0.002
 -0.084   0.012   0.009  -0.002   0.003


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


    CHARGE:  cpu time      0.1321: real time      0.1321
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1076: real time      0.1076
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1130: real time      0.1130
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.52052    13.52038    -2.15202     4.41393    -3.05613    -0.83493
  Hartree     8.21452    10.21276     8.13064     0.57527    -0.39831    -0.10882
  E(xc)      -5.83179    -5.64429    -5.83967     0.05535    -0.03832    -0.01047
  Local     -15.84719   -27.34410   -15.36449    -3.35324     2.32173     0.63429
  n-local    -5.12916    -5.79329    -5.10125    -0.19608     0.13577     0.03705
  augment     0.25582     0.21293     0.25767    -0.01268     0.00878     0.00239
  Kinetic    19.74303    13.73445    19.99528    -1.77363     1.22803     0.33546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10555    -1.09142    -0.06409    -0.29109     0.20155     0.05497
  in kB      -0.16910    -1.74864    -0.10268    -0.46638     0.32292     0.08807
  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.    -0.169      -1.747      -0.027      -0.466       0.336       0.092

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.506E+01 -.185E+02 0.350E+01   0.582E+01 0.213E+02 -.403E+01   -.115E+01 -.420E+01 0.794E+00   0.311E-04 0.994E-04 -.260E-04
   0.506E+01 0.185E+02 -.350E+01   -.582E+01 -.213E+02 0.403E+01   0.115E+01 0.420E+01 -.794E+00   0.278E-04 0.116E-03 -.109E-04
 -----------------------------------------------------------------------------------------------
   -.805E-04 -.290E-03 0.514E-04   0.000E+00 0.000E+00 0.000E+00   -.796E-05 -.278E-04 0.431E-05   0.589E-04 0.216E-03 -.369E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10370      5.37959      4.92820        -0.382310     -1.399940      0.264804
      4.89630      4.62041      5.07180         0.382280      1.399838     -0.264785
 -----------------------------------------------------------------------------------
    total drift:                               -0.000030     -0.000103      0.000019


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349859 eV

  energy  without entropy=       -6.73349859  energy(sigma->0) =       -6.73349859
 d Force =-0.1690306E-06[-0.217E-03, 0.216E-03]  d Energy =-0.1688478E-05 0.152E-05
 d Force = 0.4804723E-05[ 0.330E-02,-0.329E-02]  d Ewald  = 0.4805741E-05-0.102E-08
 


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


    POTLOK:  cpu time      0.1487: real time      0.1487


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733499  see above
  kinetic energy EKIN   =         0.024353
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.61 K)
  nose potential ES     =        -0.000074
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709211 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.2800: real time      1.2816


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0720: real time      0.0721
    SETDIJ:  cpu time      0.0636: real time      0.0637
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1138: real time      0.1137
    MIXING:  cpu time      0.1134: real time      0.1134
    --------------------------------------------
      LOOP:  cpu time      0.4052: real time      0.4053

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2990650E-05  (-0.1562125E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.39820E-04    rms(broyden)= 0.39753E-04
  rms(prec ) = 0.58635E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783394
  -Hartree energ DENC   =       -26.55786349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632626
  PAW double counting   =        20.27372207      -20.31870766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849815
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350061 eV

  energy without entropy =       -6.73350061  energy(sigma->0) =       -6.73350061


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0642: real time      0.0643
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1679: real time      0.1681

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5277315E-06  (-0.1410303E-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  =         9.84783394
  -Hartree energ DENC   =       -26.55788049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632831
  PAW double counting   =        20.27372382      -20.31870951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848363
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350114 eV

  energy without entropy =       -6.73350114  energy(sigma->0) =       -6.73350114


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




 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 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3968     alpha+bet : -0.0552

 val. band max:      -10.0742418175   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1760285315   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8982132860
 Fermi energy:        -9.9976695061

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1760      0.00000
      3       0.2091      0.00000
      4       0.9312      0.00000
      5       0.9349      0.00000
      6       1.3312      0.00000
      7       1.3678      0.00000
      8       1.3857      0.00000
      9       1.8258      0.00000
     10       2.2542      0.00000
     11       2.2784      0.00000
     12       2.6764      0.00000
     13       2.7040      0.00000
     14       2.7435      0.00000
     15       2.8210      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   0.007  -0.001   0.002
 -4.033  -6.864   0.014  -0.003   0.004
  0.007   0.014  -0.327  -0.003   0.004
 -0.001  -0.003  -0.003  -0.340  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.305   0.064  -0.083
 -0.406   0.059   0.044  -0.009   0.012
 -0.305   0.044   0.033  -0.007   0.009
  0.064  -0.009  -0.007   0.001  -0.002
 -0.083   0.012   0.009  -0.002   0.002


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


    CHARGE:  cpu time      0.1289: real time      0.1290
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1084: real time      0.1084
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1126: real time      0.1126
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.52944    13.40087    -2.02360     4.38149    -3.36433    -0.91913
  Hartree     8.21333    10.19688     8.14769     0.57104    -0.43847    -0.11980
  E(xc)      -5.83190    -5.64578    -5.83807     0.05494    -0.04219    -0.01152
  Local     -15.84037   -27.25275   -15.46264    -3.32860     2.55587     0.69826
  n-local    -5.12876    -5.78801    -5.10692    -0.19464     0.14946     0.04079
  augment     0.25585     0.21328     0.25728    -0.01259     0.00966     0.00264
  Kinetic    19.74659    13.78218    19.94399    -1.76060     1.35188     0.36929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10495    -1.08359    -0.07252    -0.28896     0.22188     0.06052
  in kB      -0.16815    -1.73610    -0.11619    -0.46296     0.35549     0.09697
  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.    -0.168      -1.734      -0.041      -0.462       0.369       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
 -----------------------------------------------------------------------------------------------
   -.504E+01 -.184E+02 0.387E+01   0.580E+01 0.212E+02 -.445E+01   -.114E+01 -.418E+01 0.877E+00   -.269E-04 -.106E-03 0.119E-04
   0.504E+01 0.184E+02 -.387E+01   -.580E+01 -.212E+02 0.445E+01   0.114E+01 0.418E+01 -.877E+00   -.291E-04 -.100E-03 0.244E-04
 -----------------------------------------------------------------------------------------------
   0.768E-04 0.279E-03 -.576E-04   0.000E+00 0.000E+00 0.000E+00   0.759E-05 0.263E-04 -.572E-05   -.560E-04 -.206E-03 0.363E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10332      5.37820      4.92067        -0.380882     -1.394682      0.292570
      4.89668      4.62180      5.07933         0.380911      1.394782     -0.292597
 -----------------------------------------------------------------------------------
    total drift:                                0.000028      0.000100     -0.000027


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350114 eV

  energy  without entropy=       -6.73350114  energy(sigma->0) =       -6.73350114
 d Force =-0.3533290E-06[-0.217E-03, 0.217E-03]  d Energy = 0.2549846E-05-0.290E-05
 d Force = 0.5245078E-05[ 0.331E-02,-0.330E-02]  d Ewald  = 0.5246194E-05-0.112E-08
 


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


    POTLOK:  cpu time      0.1493: real time      0.1493


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733501  see above
  kinetic energy EKIN   =         0.024443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.65 K)
  nose potential ES     =        -0.000170
  nose kinetic   EPS    =         0.000014
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
    WAVPRE:  cpu time      0.0702: real time      0.0702
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2789: real time      1.2807


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1112: real time      0.1112
    MIXING:  cpu time      0.1130: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time      0.4108: real time      0.4110

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5037315E-06  (-0.1045367E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.37893E-04    rms(broyden)= 0.37822E-04
  rms(prec ) = 0.54743E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782829
  -Hartree energ DENC   =       -26.55792726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633402
  PAW double counting   =        20.27475497      -20.31974092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843665
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350111 eV

  energy without entropy =       -6.73350111  energy(sigma->0) =       -6.73350111


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0421: real time      0.0421
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1602: real time      0.1602

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3097914E-06  (-0.1533881E-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  =         9.84782829
  -Hartree energ DENC   =       -26.55791443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633195
  PAW double counting   =        20.27474517      -20.31973103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844781
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350142 eV

  energy without entropy =       -6.73350142  energy(sigma->0) =       -6.73350142


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




 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 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3930     alpha+bet : -0.0552

 val. band max:      -10.0742239045   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1742968587   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8999270457
 Fermi energy:        -9.9976935448

 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       0.2072      0.00000
      4       0.9320      0.00000
      5       0.9360      0.00000
      6       1.3449      0.00000
      7       1.3646      0.00000
      8       1.3871      0.00000
      9       1.8567      0.00000
     10       2.2478      0.00000
     11       2.2657      0.00000
     12       2.6862      0.00000
     13       2.7047      0.00000
     14       2.7379      0.00000
     15       2.8353      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   0.007  -0.002   0.002
 -4.033  -6.864   0.014  -0.003   0.004
  0.007   0.014  -0.327  -0.003   0.004
 -0.002  -0.003  -0.003  -0.340  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.303   0.070  -0.083
 -0.406   0.059   0.044  -0.010   0.012
 -0.303   0.044   0.033  -0.008   0.009
  0.070  -0.010  -0.008   0.002  -0.002
 -0.083   0.012   0.009  -0.002   0.002


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


    CHARGE:  cpu time      0.1298: real time      0.1298
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1080: real time      0.1080
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1131: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.53922    13.26970    -1.88265     4.34589    -3.66821    -1.00215
  Hartree     8.21203    10.17946     8.16640     0.56640    -0.47808    -0.13062
  E(xc)      -5.83203    -5.64742    -5.83631     0.05450    -0.04600    -0.01256
  Local     -15.83289   -27.15248   -15.57036    -3.30155     2.78672     0.76133
  n-local    -5.12832    -5.78221    -5.11315    -0.19306     0.16296     0.04447
  augment     0.25588     0.21366     0.25686    -0.01249     0.01054     0.00287
  Kinetic    19.75048    13.83453    19.88770    -1.74629     1.47397     0.40265
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10433    -1.07502    -0.08177    -0.28661     0.24190     0.06599
  in kB      -0.16716    -1.72237    -0.13102    -0.45919     0.38757     0.10573
  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.    -0.167      -1.719      -0.056      -0.458       0.403       0.110

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.502E+01 -.184E+02 0.424E+01   0.578E+01 0.211E+02 -.488E+01   -.114E+01 -.416E+01 0.960E+00   0.278E-04 0.106E-03 -.217E-04
   0.502E+01 0.184E+02 -.424E+01   -.578E+01 -.211E+02 0.488E+01   0.114E+01 0.416E+01 -.960E+00   0.295E-04 0.983E-04 -.250E-04
 -----------------------------------------------------------------------------------------------
   -.775E-04 -.276E-03 0.613E-04   0.000E+00 0.000E+00 0.000E+00   -.805E-05 -.261E-04 0.526E-05   0.572E-04 0.205E-03 -.468E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10290      5.37666      4.91315        -0.379356     -1.389058      0.320308
      4.89710      4.62334      5.08685         0.379328      1.388961     -0.320288
 -----------------------------------------------------------------------------------
    total drift:                               -0.000028     -0.000097      0.000020


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350142 eV

  energy  without entropy=       -6.73350142  energy(sigma->0) =       -6.73350142
 d Force =-0.3775397E-06[-0.218E-03, 0.217E-03]  d Energy = 0.2857914E-06-0.663E-06
 d Force = 0.5657324E-05[ 0.332E-02,-0.331E-02]  d Ewald  = 0.5648632E-05 0.869E-08
 


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


    POTLOK:  cpu time      0.1491: real time      0.1491


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733501  see above
  kinetic energy EKIN   =         0.024555
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.95 K)
  nose potential ES     =        -0.000288
  nose kinetic   EPS    =         0.000020
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0704: real time      0.0705
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2783: real time      1.2800


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0726
    SETDIJ:  cpu time      0.0636: real time      0.0637
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1130: real time      0.1130
    MIXING:  cpu time      0.1125: real time      0.1125
    --------------------------------------------
      LOOP:  cpu time      0.4112: real time      0.4114

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5880340E-05  (-0.1857800E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.41788E-04    rms(broyden)= 0.41725E-04
  rms(prec ) = 0.85504E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782225
  -Hartree energ DENC   =       -26.55789612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633445
  PAW double counting   =        20.27560893      -20.32059456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845661
  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     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1115: real time      0.1115
    MIXING:  cpu time      0.1138: real time      0.1138
    --------------------------------------------
      LOOP:  cpu time      0.3925: real time      0.3926

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1236633E-05  (-0.3595751E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.27268E-04    rms(broyden)= 0.27264E-04
  rms(prec ) = 0.68328E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3448
  2.3448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782225
  -Hartree energ DENC   =       -26.55791637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633646
  PAW double counting   =        20.27565625      -20.32064202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843946
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349647 eV

  energy without entropy =       -6.73349647  energy(sigma->0) =       -6.73349647


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0639: real time      0.0640
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1137: real time      0.1137
    MIXING:  cpu time      0.1142: real time      0.1142
    --------------------------------------------
      LOOP:  cpu time      0.3955: real time      0.3956

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3003536E-05  (-0.3917247E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.17424E-04    rms(broyden)= 0.17423E-04
  rms(prec ) = 0.44669E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4641
  1.1975  1.7306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782225
  -Hartree energ DENC   =       -26.55791082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633349
  PAW double counting   =        20.27567293      -20.32065873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844502
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349947 eV

  energy without entropy =       -6.73349947  energy(sigma->0) =       -6.73349947


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




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0567: real time      0.0567
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1749: real time      0.1749

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5633170E-06  (-0.2796980E-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  =         9.84782225
  -Hartree energ DENC   =       -26.55790783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633271
  PAW double counting   =        20.27566973      -20.32065551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844781
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350004 eV

  energy without entropy =       -6.73350004  energy(sigma->0) =       -6.73350004


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




 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):  -0.3969     alpha+bet : -0.0552

 val. band max:      -10.0742239052   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1781553822   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8960685231
 Fermi energy:        -9.9977229338

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1782      0.00000
      3       0.2072      0.00000
      4       0.9304      0.00000
      5       0.9334      0.00000
      6       1.3396      0.00000
      7       1.3596      0.00000
      8       1.3835      0.00000
      9       1.8598      0.00000
     10       2.2358      0.00000
     11       2.2608      0.00000
     12       2.6909      0.00000
     13       2.6997      0.00000
     14       2.7324      0.00000
     15       2.8291      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   0.007  -0.002   0.002
 -4.033  -6.864   0.014  -0.004   0.004
  0.007   0.014  -0.327  -0.004   0.004
 -0.002  -0.004  -0.004  -0.340  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.302   0.076  -0.083
 -0.406   0.059   0.044  -0.011   0.012
 -0.302   0.044   0.033  -0.008   0.009
  0.076  -0.011  -0.008   0.002  -0.002
 -0.083   0.012   0.009  -0.002   0.002


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


    CHARGE:  cpu time      0.1319: real time      0.1319
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1085: real time      0.1085
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1145: real time      0.1145
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.54986    13.12691    -1.72923     4.30715    -3.96741    -1.08390
  Hartree     8.21062    10.16049     8.18678     0.56135    -0.51707    -0.14127
  E(xc)      -5.83216    -5.64920    -5.83440     0.05401    -0.04975    -0.01359
  Local     -15.82475   -27.04334   -15.68764    -3.27211     3.01402     0.82343
  n-local    -5.12785    -5.77590    -5.11993    -0.19134     0.17625     0.04810
  augment     0.25591     0.21408     0.25642    -0.01238     0.01140     0.00311
  Kinetic    19.75473    13.89157    19.82642    -1.73072     1.59420     0.43549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10363    -1.06565    -0.09183    -0.28404     0.26163     0.07138
  in kB      -0.16603    -1.70736    -0.14713    -0.45509     0.41918     0.11436
  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.    -0.166      -1.704      -0.072      -0.454       0.436       0.119

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.500E+01 -.183E+02 0.460E+01   0.575E+01 0.210E+02 -.530E+01   -.113E+01 -.415E+01 0.104E+01   0.497E-05 0.285E-04 -.194E-06
   0.500E+01 0.183E+02 -.460E+01   -.575E+01 -.210E+02 0.530E+01   0.113E+01 0.415E+01 -.104E+01   0.523E-05 0.781E-05 -.896E-05
 -----------------------------------------------------------------------------------------------
   -.172E-04 -.571E-04 0.143E-04   0.000E+00 0.000E+00 0.000E+00   -.169E-05 -.460E-05 0.116E-05   0.102E-04 0.363E-04 -.916E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10244      5.37497      4.90564        -0.377655     -1.382784      0.347927
      4.89756      4.62503      5.09436         0.377647      1.382758     -0.347921
 -----------------------------------------------------------------------------------
    total drift:                               -0.000009     -0.000025      0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350004 eV

  energy  without entropy=       -6.73350004  energy(sigma->0) =       -6.73350004
 d Force = 0.1267357E-07[-0.219E-03, 0.219E-03]  d Energy =-0.1386646E-05 0.140E-05
 d Force = 0.6039211E-05[ 0.334E-02,-0.333E-02]  d Ewald  = 0.6040515E-05-0.130E-08
 


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


    POTLOK:  cpu time      0.1486: real time      0.1487


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733500  see above
  kinetic energy EKIN   =         0.024689
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.50 K)
  nose potential ES     =        -0.000428
  nose kinetic   EPS    =         0.000027
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.0840: real time      2.0859


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0722: real time      0.0724
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1141: real time      0.1141
    MIXING:  cpu time      0.1128: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time      0.4118: real time      0.4119

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3578997E-05  (-0.6316375E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.20564E-04    rms(broyden)= 0.20476E-04
  rms(prec ) = 0.68555E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781586
  -Hartree energ DENC   =       -26.55786302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633383
  PAW double counting   =        20.27645044      -20.32143618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848324
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349589 eV

  energy without entropy =       -6.73349589  energy(sigma->0) =       -6.73349589


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0635: real time      0.0636
     EDDAV:  cpu time      0.0568: real time      0.0568
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1122: real time      0.1122
    MIXING:  cpu time      0.1133: real time      0.1133
    --------------------------------------------
      LOOP:  cpu time      0.4003: real time      0.4004

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1218649E-05  (-0.1889010E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.15733E-04    rms(broyden)= 0.15727E-04
  rms(prec ) = 0.59568E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0419
  2.0419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781586
  -Hartree energ DENC   =       -26.55788751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633604
  PAW double counting   =        20.27647086      -20.32145671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846208
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349711 eV

  energy without entropy =       -6.73349711  energy(sigma->0) =       -6.73349711


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




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1139
    MIXING:  cpu time      0.1140: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time      0.3953: real time      0.3954

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4549349E-05  (-0.7339484E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.13340E-04    rms(broyden)= 0.13340E-04
  rms(prec ) = 0.31119E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6209
  1.0293  2.2125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781586
  -Hartree energ DENC   =       -26.55788676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633075
  PAW double counting   =        20.27639746      -20.32138323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846217
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350166 eV

  energy without entropy =       -6.73350166  energy(sigma->0) =       -6.73350166


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




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0634: real time      0.0634
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1114: real time      0.1115
    MIXING:  cpu time      0.1147: real time      0.1147
    --------------------------------------------
      LOOP:  cpu time      0.3933: real time      0.3935

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1201498E-05  (-0.1120924E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.98655E-05    rms(broyden)= 0.98654E-05
  rms(prec ) = 0.19740E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4103
  7.0597  1.0119  2.1592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781586
  -Hartree energ DENC   =       -26.55788770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632950
  PAW double counting   =        20.27639425      -20.32138002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846118
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350286 eV

  energy without entropy =       -6.73350286  energy(sigma->0) =       -6.73350286


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




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1129: real time      0.1130
    MIXING:  cpu time      0.1155: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time      0.3961: real time      0.3963

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1160817E-05  (-0.4879961E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.19642E-05    rms(broyden)= 0.19636E-05
  rms(prec ) = 0.30975E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1923
  8.4108  0.9941  1.6821  1.6821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781586
  -Hartree energ DENC   =       -26.55788720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632812
  PAW double counting   =        20.27640445      -20.32139020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846149
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350403 eV

  energy without entropy =       -6.73350403  energy(sigma->0) =       -6.73350403


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




--------------------------------------- Iteration     53(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1671: real time      0.1672

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1435425E-07  (-0.1461231E-10)
 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  =         9.84781586
  -Hartree energ DENC   =       -26.55788817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632827
  PAW double counting   =        20.27640592      -20.32139168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846067
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350404 eV

  energy without entropy =       -6.73350404  energy(sigma->0) =       -6.73350404


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




 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):  -0.3857     alpha+bet : -0.0552

 val. band max:      -10.0742303326   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1672431573   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9069871754
 Fermi energy:        -9.9976222118

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1672      0.00000
      3       0.2092      0.00000
      4       0.9325      0.00000
      5       0.9354      0.00000
      6       1.3472      0.00000
      7       1.3768      0.00000
      8       1.3981      0.00000
      9       1.8636      0.00000
     10       2.2717      0.00000
     11       2.2750      0.00000
     12       2.6949      0.00000
     13       2.7046      0.00000
     14       2.7364      0.00000
     15       2.8430      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   0.007  -0.002   0.002
 -4.033  -6.864   0.014  -0.004   0.004
  0.007   0.014  -0.327  -0.004   0.004
 -0.002  -0.004  -0.004  -0.340  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.301   0.082  -0.082
 -0.406   0.059   0.044  -0.012   0.012
 -0.301   0.044   0.032  -0.009   0.009
  0.082  -0.012  -0.009   0.002  -0.002
 -0.082   0.012   0.009  -0.002   0.002


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


    CHARGE:  cpu time      0.1303: real time      0.1304
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1080: real time      0.1080
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1169: real time      0.1169
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.56136    12.97258    -1.56340     4.26528    -4.26156    -1.16427
  Hartree     8.20909    10.13998     8.20882     0.55589    -0.55541    -0.15175
  E(xc)      -5.83230    -5.65112    -5.83233     0.05349    -0.05344    -0.01460
  Local     -15.81596   -26.92536   -15.81440    -3.24031     3.23748     0.88449
  n-local    -5.12735    -5.76909    -5.12726    -0.18948     0.18931     0.05167
  augment     0.25594     0.21452     0.25595    -0.01226     0.01224     0.00334
  Kinetic    19.75933    13.95325    19.76015    -1.71389     1.71240     0.46779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10287    -1.05550    -0.10273    -0.28128     0.28103     0.07668
  in kB      -0.16481    -1.69110    -0.16460    -0.45066     0.45026     0.12285
  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.    -0.164      -1.687      -0.090      -0.449       0.468       0.128

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.497E+01 -.182E+02 0.497E+01   0.572E+01 0.209E+02 -.572E+01   -.113E+01 -.413E+01 0.113E+01   -.511E-06 -.209E-05 -.232E-06
   0.497E+01 0.182E+02 -.497E+01   -.572E+01 -.209E+02 0.572E+01   0.113E+01 0.413E+01 -.113E+01   -.318E-06 -.114E-05 -.863E-06
 -----------------------------------------------------------------------------------------------
   0.818E-06 0.325E-05 0.101E-05   0.000E+00 0.000E+00 0.000E+00   0.194E-07 0.144E-06 0.462E-06   -.830E-06 -.323E-05 -.109E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10194      5.37314      4.89815        -0.375831     -1.376009      0.375505
      4.89806      4.62686      5.10185         0.375831      1.376009     -0.375505
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350404 eV

  energy  without entropy=       -6.73350404  energy(sigma->0) =       -6.73350404
 d Force = 0.7013203E-06[-0.219E-03, 0.221E-03]  d Energy = 0.4002353E-05-0.330E-05
 d Force = 0.6388428E-05[ 0.336E-02,-0.335E-02]  d Ewald  = 0.6389820E-05-0.139E-08
 


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


    POTLOK:  cpu time      0.1491: real time      0.1491


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733504  see above
  kinetic energy EKIN   =         0.024842
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.28 K)
  nose potential ES     =        -0.000587
  nose kinetic   EPS    =         0.000033
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0706: real time      0.0707
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      2.8752: real time      2.8775


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0727
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1125: real time      0.1125
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4112: real time      0.4113

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1639964E-06  (-0.2776143E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.75615E-05    rms(broyden)= 0.72862E-05
  rms(prec ) = 0.16936E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780916
  -Hartree energ DENC   =       -26.55789652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632986
  PAW double counting   =        20.27694526      -20.32193108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844729
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350419 eV

  energy without entropy =       -6.73350419  energy(sigma->0) =       -6.73350419


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0421: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1605: real time      0.1605

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1846854E-06  (-0.7763965E-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  =         9.84780916
  -Hartree energ DENC   =       -26.55789675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632977
  PAW double counting   =        20.27693997      -20.32192578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844717
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350437 eV

  energy without entropy =       -6.73350437  energy(sigma->0) =       -6.73350437


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




 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):  -0.3899     alpha+bet : -0.0552

 val. band max:      -10.0742235843   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712311727   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9029924116
 Fermi energy:        -9.9976908662

 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       0.2089      0.00000
      4       0.9307      0.00000
      5       0.9340      0.00000
      6       1.3488      0.00000
      7       1.3696      0.00000
      8       1.3896      0.00000
      9       1.8678      0.00000
     10       2.2500      0.00000
     11       2.2703      0.00000
     12       2.6955      0.00000
     13       2.7022      0.00000
     14       2.7334      0.00000
     15       2.8427      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   0.007  -0.002   0.002
 -4.033  -6.864   0.014  -0.004   0.004
  0.007   0.014  -0.327  -0.004   0.004
 -0.002  -0.004  -0.004  -0.340  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.299   0.088  -0.082
 -0.406   0.059   0.044  -0.013   0.012
 -0.299   0.044   0.032  -0.009   0.009
  0.088  -0.013  -0.009   0.003  -0.003
 -0.082   0.012   0.009  -0.003   0.002


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


    CHARGE:  cpu time      0.1316: real time      0.1317
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1075: real time      0.1075
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1133: real time      0.1134
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.57371    12.80677    -1.38525     4.22030    -4.55028    -1.24316
  Hartree     8.20745    10.11796     8.23248     0.55003    -0.59303    -0.16203
  E(xc)      -5.83246    -5.65319    -5.83011     0.05292    -0.05706    -0.01559
  Local     -15.80652   -26.79862   -15.95058    -3.20614     3.45682     0.94443
  n-local    -5.12680    -5.76176    -5.13513    -0.18748     0.20213     0.05518
  augment     0.25598     0.21498     0.25546    -0.01213     0.01308     0.00357
  Kinetic    19.76426    14.01947    19.68899    -1.69582     1.82840     0.49948
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10206    -1.04464    -0.11440    -0.27831     0.30005     0.08188
  in kB      -0.16352    -1.67371    -0.18328    -0.44590     0.48074     0.13119
  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.    -0.163      -1.669      -0.109      -0.444       0.500       0.137

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.494E+01 -.181E+02 0.533E+01   0.569E+01 0.208E+02 -.614E+01   -.112E+01 -.410E+01 0.121E+01   0.242E-05 0.106E-04 -.134E-05
   0.494E+01 0.181E+02 -.533E+01   -.569E+01 -.208E+02 0.614E+01   0.112E+01 0.410E+01 -.121E+01   0.348E-05 0.778E-05 -.673E-05
 -----------------------------------------------------------------------------------------------
   -.720E-05 -.238E-04 0.988E-05   0.000E+00 0.000E+00 0.000E+00   -.885E-06 -.226E-05 0.134E-05   0.590E-05 0.184E-04 -.807E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10140      5.37117      4.89067        -0.373867     -1.368711      0.403065
      4.89860      4.62883      5.10933         0.373865      1.368704     -0.403062
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000008      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350437 eV

  energy  without entropy=       -6.73350437  energy(sigma->0) =       -6.73350437
 d Force = 0.1169205E-05[-0.220E-03, 0.223E-03]  d Energy = 0.3343276E-06 0.835E-06
 d Force = 0.6702274E-05[ 0.338E-02,-0.337E-02]  d Ewald  = 0.6703750E-05-0.148E-08
 


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


    POTLOK:  cpu time      0.1499: real time      0.1500


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733504  see above
  kinetic energy EKIN   =         0.025012
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.26 K)
  nose potential ES     =        -0.000763
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0711: real time      0.0711
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2815: real time      1.2834


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0722: real time      0.0722
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1138: real time      0.1138
    MIXING:  cpu time      0.1128: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time      0.4122: real time      0.4123

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2789012E-06  (-0.3303478E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.96677E-05    rms(broyden)= 0.93880E-05
  rms(prec ) = 0.26630E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780218
  -Hartree energ DENC   =       -26.55789148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632983
  PAW double counting   =        20.27720979      -20.32219542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844579
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350447 eV

  energy without entropy =       -6.73350447  energy(sigma->0) =       -6.73350447


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1606: real time      0.1606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3001196E-06  (-0.3896165E-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  =         9.84780218
  -Hartree energ DENC   =       -26.55790669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633185
  PAW double counting   =        20.27723751      -20.32222325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843280
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350477 eV

  energy without entropy =       -6.73350477  energy(sigma->0) =       -6.73350477


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




 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):  -0.3925     alpha+bet : -0.0552

 val. band max:      -10.0742163995   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738477342   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9003686653
 Fermi energy:        -9.9976874085

 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       0.2078      0.00000
      4       0.9318      0.00000
      5       0.9343      0.00000
      6       1.3457      0.00000
      7       1.3647      0.00000
      8       1.3881      0.00000
      9       1.8630      0.00000
     10       2.2443      0.00000
     11       2.2669      0.00000
     12       2.6915      0.00000
     13       2.7035      0.00000
     14       2.7337      0.00000
     15       2.8364      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   0.007  -0.002   0.002
 -4.033  -6.864   0.014  -0.004   0.004
  0.007   0.014  -0.327  -0.004   0.004
 -0.002  -0.004  -0.004  -0.340  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.297   0.094  -0.081
 -0.406   0.059   0.043  -0.014   0.012
 -0.297   0.043   0.032  -0.010   0.009
  0.094  -0.014  -0.010   0.003  -0.003
 -0.081   0.012   0.009  -0.003   0.002


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


    CHARGE:  cpu time      0.1314: real time      0.1315
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1080: real time      0.1081
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1139: real time      0.1139
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.58691    12.62957    -1.19486     4.17223    -4.83316    -1.32046
  Hartree     8.20569    10.09441     8.25777     0.54377    -0.62990    -0.17211
  E(xc)      -5.83262    -5.65540    -5.82774     0.05232    -0.06061    -0.01656
  Local     -15.79643   -26.66317   -16.09611    -3.16962     3.67172     1.00315
  n-local    -5.12622    -5.75393    -5.14354    -0.18534     0.21470     0.05861
  augment     0.25601     0.21548     0.25493    -0.01199     0.01389     0.00380
  Kinetic    19.76953    14.09026    19.61293    -1.67650     1.94208     0.53055
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10120    -1.03304    -0.12686    -0.27514     0.31871     0.08698
  in kB      -0.16214    -1.65511    -0.20326    -0.44082     0.51064     0.13936
  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.    -0.162      -1.649      -0.129      -0.439       0.532       0.145

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.492E+01 -.180E+02 0.570E+01   0.566E+01 0.207E+02 -.656E+01   -.111E+01 -.408E+01 0.129E+01   -.559E-05 -.129E-04 0.932E-05
   0.492E+01 0.180E+02 -.570E+01   -.566E+01 -.207E+02 0.656E+01   0.111E+01 0.408E+01 -.129E+01   -.518E-05 -.244E-04 0.276E-05
 -----------------------------------------------------------------------------------------------
   0.138E-04 0.490E-04 -.162E-04   0.000E+00 0.000E+00 0.000E+00   0.148E-05 0.475E-05 -.157E-05   -.108E-04 -.373E-04 0.121E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10082      5.36905      4.88321        -0.371744     -1.360868      0.430593
      4.89918      4.63095      5.11679         0.371748      1.360885     -0.430598
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000016     -0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350477 eV

  energy  without entropy=       -6.73350477  energy(sigma->0) =       -6.73350477
 d Force = 0.1232002E-05[-0.222E-03, 0.225E-03]  d Energy = 0.3943354E-06 0.838E-06
 d Force = 0.6978043E-05[ 0.341E-02,-0.339E-02]  d Ewald  = 0.6979597E-05-0.155E-08
 


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


    POTLOK:  cpu time      0.1493: real time      0.1493


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733505  see above
  kinetic energy EKIN   =         0.025198
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.41 K)
  nose potential ES     =        -0.000953
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0710: real time      0.0711
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.2842: real time      1.2859


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0725: real time      0.0731
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1131: real time      0.1131
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4048: real time      0.4055

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1375858E-05  (-0.3829571E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.13727E-04    rms(broyden)= 0.13578E-04
  rms(prec ) = 0.26336E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779496
  -Hartree energ DENC   =       -26.55791579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633291
  PAW double counting   =        20.27725457      -20.32224038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841855
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350584 eV

  energy without entropy =       -6.73350584  energy(sigma->0) =       -6.73350584


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0567: real time      0.0568
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1746: real time      0.1747

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2279589E-06  (-0.7003287E-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  =         9.84779496
  -Hartree energ DENC   =       -26.55789458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632976
  PAW double counting   =        20.27722387      -20.32220958
  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  =        -6.73350607 eV

  energy without entropy =       -6.73350607  energy(sigma->0) =       -6.73350607


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




 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:      -10.0742184659   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1727826775   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9014357884
 Fermi energy:        -9.9976751332

 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       0.2072      0.00000
      4       0.9325      0.00000
      5       0.9374      0.00000
      6       1.3485      0.00000
      7       1.3650      0.00000
      8       1.3880      0.00000
      9       1.8577      0.00000
     10       2.2489      0.00000
     11       2.2672      0.00000
     12       2.6863      0.00000
     13       2.7064      0.00000
     14       2.7381      0.00000
     15       2.8380      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   0.007  -0.002   0.002
 -4.033  -6.864   0.014  -0.005   0.004
  0.007   0.014  -0.327  -0.005   0.004
 -0.002  -0.005  -0.005  -0.339  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.295   0.100  -0.081
 -0.406   0.059   0.043  -0.015   0.012
 -0.295   0.043   0.031  -0.011   0.009
  0.100  -0.015  -0.011   0.004  -0.003
 -0.081   0.012   0.009  -0.003   0.002


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


    CHARGE:  cpu time      0.1312: real time      0.1312
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1077: real time      0.1077
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1134: real time      0.1134
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.60095    12.44109    -0.99235     4.12111    -5.10976    -1.39605
  Hartree     8.20383    10.06937     8.28468     0.53710    -0.66595    -0.18196
  E(xc)      -5.83280    -5.65775    -5.82521     0.05168    -0.06407    -0.01750
  Local     -15.78570   -26.51910   -16.25091    -3.13078     3.88185     1.06058
  n-local    -5.12560    -5.74561    -5.15248    -0.18307     0.22698     0.06197
  augment     0.25605     0.21602     0.25436    -0.01185     0.01468     0.00401
  Kinetic    19.77514    14.16555    19.53202    -1.65595     2.05323     0.56092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10028    -1.02067    -0.14014    -0.27176     0.33696     0.09197
  in kB      -0.16067    -1.63530    -0.22454    -0.43541     0.53987     0.14735
  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.    -0.160      -1.628      -0.151      -0.434       0.562       0.153

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.489E+01 -.179E+02 0.606E+01   0.562E+01 0.206E+02 -.697E+01   -.111E+01 -.406E+01 0.137E+01   0.805E-05 0.337E-04 -.748E-05
   0.489E+01 0.179E+02 -.606E+01   -.562E+01 -.206E+02 0.697E+01   0.111E+01 0.406E+01 -.137E+01   0.792E-05 0.222E-04 -.114E-04
 -----------------------------------------------------------------------------------------------
   -.214E-04 -.769E-04 0.277E-04   0.000E+00 0.000E+00 0.000E+00   -.203E-05 -.691E-05 0.281E-05   0.160E-04 0.559E-04 -.188E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.10020      5.36678      4.87576        -0.369478     -1.352509      0.458088
      4.89980      4.63322      5.12424         0.369470      1.352481     -0.458077
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007     -0.000028      0.000012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350607 eV

  energy  without entropy=       -6.73350607  energy(sigma->0) =       -6.73350607
 d Force = 0.1001691E-05[-0.224E-03, 0.226E-03]  d Energy = 0.1303697E-05-0.302E-06
 d Force = 0.7213004E-05[ 0.343E-02,-0.342E-02]  d Ewald  = 0.7214630E-05-0.163E-08
 


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


    POTLOK:  cpu time      0.1490: real time      0.1490


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733506  see above
  kinetic energy EKIN   =         0.025395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.69 K)
  nose potential ES     =        -0.001153
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0706: real time      0.0706
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2885: real time      1.2909


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0728
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0570: real time      0.0570
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1115: real time      0.1116
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4183: real time      0.4184

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1644146E-05  (-0.4885542E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.16460E-04    rms(broyden)= 0.16322E-04
  rms(prec ) = 0.21746E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778756
  -Hartree energ DENC   =       -26.55788040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632837
  PAW double counting   =        20.27695540      -20.32194105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844380
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350749 eV

  energy without entropy =       -6.73350749  energy(sigma->0) =       -6.73350749


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1605: real time      0.1606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8564477E-07  (-0.1421672E-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  =         9.84778756
  -Hartree energ DENC   =       -26.55790343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633172
  PAW double counting   =        20.27698826      -20.32197403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842407
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350757 eV

  energy without entropy =       -6.73350757  energy(sigma->0) =       -6.73350757


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




 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:      -10.0742120375   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689754461   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9052365914
 Fermi energy:        -9.9976414251

 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       0.2071      0.00000
      4       0.9340      0.00000
      5       0.9409      0.00000
      6       1.3554      0.00000
      7       1.3710      0.00000
      8       1.3857      0.00000
      9       1.8491      0.00000
     10       2.2672      0.00000
     11       2.2690      0.00000
     12       2.6810      0.00000
     13       2.7075      0.00000
     14       2.7465      0.00000
     15       2.8481      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   0.007  -0.002   0.002
 -4.033  -6.864   0.014  -0.005   0.004
  0.007   0.014  -0.328  -0.005   0.004
 -0.002  -0.005  -0.005  -0.339  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.294   0.106  -0.080
 -0.406   0.059   0.043  -0.015   0.012
 -0.294   0.043   0.031  -0.011   0.008
  0.106  -0.015  -0.011   0.004  -0.003
 -0.080   0.012   0.008  -0.003   0.002


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


    CHARGE:  cpu time      0.1311: real time      0.1311
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0194
    STRESS:  cpu time      0.1078: real time      0.1079
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1136: real time      0.1136
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.61582    12.24146    -0.77785     4.06695    -5.37962    -1.46980
  Hartree     8.20185    10.04285     8.31318     0.53005    -0.70112    -0.19157
  E(xc)      -5.83299    -5.66024    -5.82254     0.05100    -0.06746    -0.01843
  Local     -15.77433   -26.36650   -16.41487    -3.08964     4.08686     1.11661
  n-local    -5.12494    -5.73679    -5.16196    -0.18066     0.23897     0.06525
  augment     0.25610     0.21659     0.25374    -0.01168     0.01546     0.00422
  Kinetic    19.78108    14.24531    19.44632    -1.63419     2.16167     0.59055
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09930    -1.00757    -0.15422    -0.26818     0.35475     0.09683
  in kB      -0.15910    -1.61431    -0.24709    -0.42967     0.56838     0.15515
  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.    -0.159      -1.607      -0.174      -0.428       0.592       0.162

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.485E+01 -.178E+02 0.642E+01   0.559E+01 0.205E+02 -.739E+01   -.110E+01 -.403E+01 0.146E+01   -.114E-04 -.397E-04 0.128E-04
   0.485E+01 0.178E+02 -.642E+01   -.559E+01 -.205E+02 0.739E+01   0.110E+01 0.403E+01 -.146E+01   -.946E-05 -.355E-04 0.131E-04
 -----------------------------------------------------------------------------------------------
   0.277E-04 0.103E-03 -.408E-04   0.000E+00 0.000E+00 0.000E+00   0.247E-05 0.938E-05 -.460E-05   -.208E-04 -.752E-04 0.258E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09954      5.36435      4.86833        -0.367041     -1.343528      0.485508
      4.90046      4.63565      5.13167         0.367050      1.343565     -0.485528
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000037     -0.000020


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350757 eV

  energy  without entropy=       -6.73350757  energy(sigma->0) =       -6.73350757
 d Force = 0.5133290E-06[-0.227E-03, 0.228E-03]  d Energy = 0.1501831E-05-0.989E-06
 d Force = 0.7404426E-05[ 0.346E-02,-0.344E-02]  d Ewald  = 0.7406114E-05-0.169E-08
 


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


    POTLOK:  cpu time      0.1494: real time      0.1495


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733508  see above
  kinetic energy EKIN   =         0.025600
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.07 K)
  nose potential ES     =        -0.001360
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2876: real time      1.2892


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0727
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0493: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.1132: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time      0.4108: real time      0.4109

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1222587E-05  (-0.6027463E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.12672E-04    rms(broyden)= 0.12483E-04
  rms(prec ) = 0.22924E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778000
  -Hartree energ DENC   =       -26.55788796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633198
  PAW double counting   =        20.27640293      -20.32138872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843093
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350627 eV

  energy without entropy =       -6.73350627  energy(sigma->0) =       -6.73350627


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1606: real time      0.1607

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2090299E-06  (-0.2626539E-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  =         9.84778000
  -Hartree energ DENC   =       -26.55785034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632602
  PAW double counting   =        20.27635019      -20.32133579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846298
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350647 eV

  energy without entropy =       -6.73350647  energy(sigma->0) =       -6.73350647


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




 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):  -0.3945     alpha+bet : -0.0552

 val. band max:      -10.0742314906   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738031955   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9004282951
 Fermi energy:        -9.9976542792

 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       0.2083      0.00000
      4       0.9322      0.00000
      5       0.9376      0.00000
      6       1.3360      0.00000
      7       1.3704      0.00000
      8       1.3846      0.00000
      9       1.8343      0.00000
     10       2.2559      0.00000
     11       2.2751      0.00000
     12       2.6814      0.00000
     13       2.7057      0.00000
     14       2.7410      0.00000
     15       2.8263      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   0.007  -0.003   0.002
 -4.033  -6.864   0.014  -0.005   0.004
  0.007   0.014  -0.328  -0.005   0.004
 -0.003  -0.005  -0.005  -0.339  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.291   0.112  -0.080
 -0.406   0.059   0.042  -0.016   0.012
 -0.291   0.042   0.030  -0.012   0.008
  0.112  -0.016  -0.012   0.005  -0.003
 -0.080   0.012   0.008  -0.003   0.002


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


    CHARGE:  cpu time      0.1325: real time      0.1326
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1079: real time      0.1079
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1131: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.63151    12.03083    -0.55155     4.00982    -5.64226    -1.54158
  Hartree     8.19977    10.01486     8.34325     0.52260    -0.73535    -0.20093
  E(xc)      -5.83317    -5.66285    -5.81971     0.05028    -0.07075    -0.01933
  Local     -15.76234   -26.20550   -16.58785    -3.04624     4.28638     1.17114
  n-local    -5.12425    -5.72748    -5.17195    -0.17812     0.25063     0.06844
  augment     0.25614     0.21719     0.25308    -0.01151     0.01622     0.00443
  Kinetic    19.78735    14.32947    19.35591    -1.61123     2.26720     0.61940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09827    -0.99374    -0.16908    -0.26440     0.37207     0.10157
  in kB      -0.15744    -1.59214    -0.27090    -0.42362     0.59612     0.16274
  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.    -0.157      -1.583      -0.198      -0.421       0.621       0.170

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.482E+01 -.176E+02 0.678E+01   0.555E+01 0.203E+02 -.781E+01   -.109E+01 -.400E+01 0.154E+01   0.776E-05 0.246E-04 -.147E-04
   0.482E+01 0.176E+02 -.678E+01   -.555E+01 -.203E+02 0.781E+01   0.109E+01 0.400E+01 -.154E+01   0.567E-05 0.253E-04 -.430E-05
 -----------------------------------------------------------------------------------------------
   -.182E-04 -.678E-04 0.281E-04   0.000E+00 0.000E+00 0.000E+00   -.163E-05 -.634E-05 0.341E-05   0.134E-04 0.499E-04 -.190E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09884      5.36178      4.86092        -0.364459     -1.334031      0.512874
      4.90116      4.63822      5.13908         0.364453      1.334006     -0.512861
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006     -0.000024      0.000012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350647 eV

  energy  without entropy=       -6.73350647  energy(sigma->0) =       -6.73350647
 d Force =-0.1239522E-06[-0.229E-03, 0.229E-03]  d Energy =-0.1099202E-05 0.975E-06
 d Force = 0.7549623E-05[ 0.349E-02,-0.347E-02]  d Ewald  = 0.7551369E-05-0.175E-08
 


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


    POTLOK:  cpu time      0.1506: real time      0.1506


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733506  see above
  kinetic energy EKIN   =         0.025810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.52 K)
  nose potential ES     =        -0.001572
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2822: real time      1.2839


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0724: real time      0.0725
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1142: real time      0.1142
    MIXING:  cpu time      0.1132: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time      0.4132: real time      0.4133

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2413576E-05  (-0.5926193E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.10397E-04    rms(broyden)= 0.10161E-04
  rms(prec ) = 0.33521E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777236
  -Hartree energ DENC   =       -26.55781011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632341
  PAW double counting   =        20.27555527      -20.32054080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849041
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350385 eV

  energy without entropy =       -6.73350385  energy(sigma->0) =       -6.73350385


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0637: real time      0.0638
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1673: real time      0.1674

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4826579E-06  (-0.4528960E-08)
 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  =         9.84777236
  -Hartree energ DENC   =       -26.55785382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632925
  PAW double counting   =        20.27561700      -20.32060272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845283
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350433 eV

  energy without entropy =       -6.73350433  energy(sigma->0) =       -6.73350433


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




 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):  -0.3994     alpha+bet : -0.0552

 val. band max:      -10.0742264165   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1781873406   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8960390759
 Fermi energy:        -9.9976909409

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1782      0.00000
      3       0.2094      0.00000
      4       0.9302      0.00000
      5       0.9335      0.00000
      6       1.3288      0.00000
      7       1.3641      0.00000
      8       1.3816      0.00000
      9       1.8322      0.00000
     10       2.2499      0.00000
     11       2.2685      0.00000
     12       2.6851      0.00000
     13       2.7030      0.00000
     14       2.7332      0.00000
     15       2.8158      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   0.007  -0.003   0.002
 -4.033  -6.864   0.013  -0.005   0.004
  0.007   0.013  -0.328  -0.005   0.004
 -0.003  -0.005  -0.005  -0.339  -0.001
  0.002   0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.289   0.118  -0.079
 -0.406   0.059   0.042  -0.017   0.012
 -0.289   0.042   0.030  -0.012   0.008
  0.118  -0.017  -0.012   0.005  -0.003
 -0.079   0.012   0.008  -0.003   0.002


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


    CHARGE:  cpu time      0.1300: real time      0.1300
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1093: real time      0.1093
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1132: real time      0.1133
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.64800    11.80942    -0.31364     3.94975    -5.89717    -1.61125
  Hartree     8.19758     9.98545     8.37486     0.51477    -0.76858    -0.21001
  E(xc)      -5.83338    -5.66562    -5.81675     0.04953    -0.07395    -0.02020
  Local     -15.74973   -26.03625   -16.76971    -3.00060     4.48004     1.22407
  n-local    -5.12352    -5.71770    -5.18245    -0.17545     0.26195     0.07154
  augment     0.25618     0.21780     0.25237    -0.01134     0.01695     0.00463
  Kinetic    19.79395    14.41794    19.26087    -1.58709     2.36962     0.64739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09718    -0.97922    -0.18471    -0.26044     0.38886     0.10617
  in kB      -0.15570    -1.56889    -0.29593    -0.41726     0.62303     0.17010
  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.    -0.155      -1.559      -0.223      -0.415       0.650       0.177

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.478E+01 -.175E+02 0.714E+01   0.551E+01 0.202E+02 -.822E+01   -.108E+01 -.397E+01 0.162E+01   -.202E-05 -.161E-04 -.708E-08
   0.478E+01 0.175E+02 -.714E+01   -.551E+01 -.202E+02 0.822E+01   0.108E+01 0.397E+01 -.162E+01   -.282E-05 -.214E-05 0.101E-04
 -----------------------------------------------------------------------------------------------
   0.575E-05 0.236E-04 -.109E-04   0.000E+00 0.000E+00 0.000E+00   0.648E-06 0.314E-05 -.170E-05   -.484E-05 -.182E-04 0.100E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09810      5.35906      4.85353        -0.361722     -1.323951      0.540094
      4.90190      4.64094      5.14647         0.361723      1.323960     -0.540097
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000008     -0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350433 eV

  energy  without entropy=       -6.73350433  energy(sigma->0) =       -6.73350433
 d Force =-0.4502897E-06[-0.231E-03, 0.230E-03]  d Energy =-0.2139948E-05 0.169E-05
 d Force = 0.7646079E-05[ 0.352E-02,-0.350E-02]  d Ewald  = 0.7647874E-05-0.179E-08
 


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


    POTLOK:  cpu time      0.1499: real time      0.1499


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733504  see above
  kinetic energy EKIN   =         0.026023
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.98 K)
  nose potential ES     =        -0.001785
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2899: real time      1.2915


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0735
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1112: real time      0.1113
    MIXING:  cpu time      0.1135: real time      0.1135
    --------------------------------------------
      LOOP:  cpu time      0.4112: real time      0.4114

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1203642E-05  (-0.5352598E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.68976E-05    rms(broyden)= 0.65299E-05
  rms(prec ) = 0.21755E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776466
  -Hartree energ DENC   =       -26.55790387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633571
  PAW double counting   =        20.27465716      -20.31964315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840199
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350506 eV

  energy without entropy =       -6.73350506  energy(sigma->0) =       -6.73350506


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1608: real time      0.1609

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2793120E-06  (-0.8175824E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776466
  -Hartree energ DENC   =       -26.55788132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633191
  PAW double counting   =        20.27462373      -20.31960956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842120
  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


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




 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):  -0.3954     alpha+bet : -0.0552

 val. band max:      -10.0742105989   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1748239309   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8993866679
 Fermi energy:        -9.9976567819

 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       0.2098      0.00000
      4       0.9299      0.00000
      5       0.9333      0.00000
      6       1.3350      0.00000
      7       1.3666      0.00000
      8       1.3875      0.00000
      9       1.8457      0.00000
     10       2.2568      0.00000
     11       2.2658      0.00000
     12       2.6905      0.00000
     13       2.7031      0.00000
     14       2.7314      0.00000
     15       2.8215      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   0.007  -0.003   0.002
 -4.033  -6.864   0.013  -0.006   0.004
  0.007   0.013  -0.328  -0.005   0.003
 -0.003  -0.006  -0.005  -0.339  -0.001
  0.002   0.004   0.003  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.287   0.124  -0.078
 -0.406   0.059   0.042  -0.018   0.011
 -0.287   0.042   0.030  -0.013   0.008
  0.124  -0.018  -0.013   0.006  -0.003
 -0.078   0.011   0.008  -0.003   0.002


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


    CHARGE:  cpu time      0.1317: real time      0.1317
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1075: real time      0.1075
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.66529    11.57743    -0.06438     3.88681    -6.14386    -1.67867
  Hartree     8.19528     9.95462     8.40797     0.50657    -0.80073    -0.21880
  E(xc)      -5.83360    -5.66851    -5.81365     0.04874    -0.07704    -0.02105
  Local     -15.73652   -25.85891   -16.96023    -2.95278     4.66744     1.27530
  n-local    -5.12275    -5.70745    -5.19345    -0.17265     0.27290     0.07454
  augment     0.25622     0.21844     0.25165    -0.01116     0.01765     0.00482
  Kinetic    19.80083    14.51059    19.16127    -1.56180     2.46874     0.67448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09608    -0.96404    -0.20107    -0.25628     0.40511     0.11062
  in kB      -0.15394    -1.54457    -0.32216    -0.41060     0.64905     0.17723
  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.    -0.153      -1.534      -0.250      -0.408       0.677       0.185

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.475E+01 -.174E+02 0.750E+01   0.546E+01 0.200E+02 -.863E+01   -.108E+01 -.394E+01 0.170E+01   -.292E-06 -.687E-05 -.106E-05
   0.475E+01 0.174E+02 -.750E+01   -.546E+01 -.200E+02 0.863E+01   0.108E+01 0.394E+01 -.170E+01   0.292E-05 0.162E-04 -.345E-05
 -----------------------------------------------------------------------------------------------
   -.283E-05 -.113E-04 0.489E-05   0.000E+00 0.000E+00 0.000E+00   -.244E-06 -.142E-05 0.575E-06   0.263E-05 0.930E-05 -.451E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09731      5.35618      4.84617        -0.358839     -1.313332      0.567157
      4.90269      4.64382      5.15383         0.358838      1.313328     -0.567156
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000003      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350533 eV

  energy  without entropy=       -6.73350533  energy(sigma->0) =       -6.73350533
 d Force = 0.1728728E-07[-0.232E-03, 0.232E-03]  d Energy = 0.1000296E-05-0.983E-06
 d Force = 0.7691563E-05[ 0.355E-02,-0.353E-02]  d Ewald  = 0.7693398E-05-0.184E-08
 


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


    POTLOK:  cpu time      0.1490: real time      0.1490


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733505  see above
  kinetic energy EKIN   =         0.026235
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.44 K)
  nose potential ES     =        -0.001994
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2800: real time      1.2816


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0727
    SETDIJ:  cpu time      0.0638: real time      0.0639
     EDDAV:  cpu time      0.0492: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1130: real time      0.1130
    MIXING:  cpu time      0.1130: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time      0.4118: real time      0.4119

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1788966E-05  (-0.4318569E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.10148E-04    rms(broyden)= 0.98963E-05
  rms(prec ) = 0.19731E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775697
  -Hartree energ DENC   =       -26.55780875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631871
  PAW double counting   =        20.27344426      -20.31842939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847508
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350684 eV

  energy without entropy =       -6.73350684  energy(sigma->0) =       -6.73350684


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0542: real time      0.0543
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0421: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1600: real time      0.1601

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1633280E-06  (-0.1575049E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775697
  -Hartree energ DENC   =       -26.55785115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632494
  PAW double counting   =        20.27350889      -20.31849432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843875
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350701 eV

  energy without entropy =       -6.73350701  energy(sigma->0) =       -6.73350701


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




 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:      -10.0742193741   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1709380985   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9032812756
 Fermi energy:        -9.9976685563

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1709      0.00000
      3       0.2077      0.00000
      4       0.9328      0.00000
      5       0.9366      0.00000
      6       1.3515      0.00000
      7       1.3663      0.00000
      8       1.3907      0.00000
      9       1.8641      0.00000
     10       2.2497      0.00000
     11       2.2704      0.00000
     12       2.6897      0.00000
     13       2.7074      0.00000
     14       2.7353      0.00000
     15       2.8408      0.00000
     16       2.8639      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.007  -0.003   0.002
 -4.033  -6.864   0.013  -0.006   0.004
  0.007   0.013  -0.328  -0.006   0.003
 -0.003  -0.006  -0.006  -0.338  -0.002
  0.002   0.004   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.284   0.130  -0.078
 -0.406   0.059   0.041  -0.019   0.011
 -0.284   0.041   0.029  -0.013   0.008
  0.130  -0.019  -0.013   0.006  -0.004
 -0.078   0.011   0.008  -0.004   0.002


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


    CHARGE:  cpu time      0.1324: real time      0.1325
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1075: real time      0.1075
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.68334    11.33513     0.19597     3.82106    -6.38180    -1.74371
  Hartree     8.19288     9.92244     8.44255     0.49800    -0.83174    -0.22727
  E(xc)      -5.83382    -5.67153    -5.81039     0.04791    -0.08003    -0.02186
  Local     -15.72272   -25.67372   -17.15922    -2.90284     4.84820     1.32471
  n-local    -5.12196    -5.69675    -5.20495    -0.16973     0.28347     0.07743
  augment     0.25627     0.21912     0.25091    -0.01097     0.01833     0.00501
  Kinetic    19.80806    14.60737    19.05731    -1.53538     2.56436     0.70062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09488    -0.94818    -0.21808    -0.25194     0.42080     0.11491
  in kB      -0.15201    -1.51916    -0.34941    -0.40366     0.67419     0.18411
  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.    -0.151      -1.507      -0.278      -0.400       0.704       0.192

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.471E+01 -.172E+02 0.786E+01   0.542E+01 0.198E+02 -.905E+01   -.107E+01 -.390E+01 0.178E+01   -.116E-05 0.350E-06 0.428E-05
   0.471E+01 0.172E+02 -.786E+01   -.542E+01 -.198E+02 0.905E+01   0.107E+01 0.390E+01 -.178E+01   -.552E-05 -.236E-04 0.632E-05
 -----------------------------------------------------------------------------------------------
   0.833E-05 0.298E-04 -.135E-04   0.000E+00 0.000E+00 0.000E+00   0.775E-06 0.286E-05 -.105E-05   -.668E-05 -.233E-04 0.106E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09649      5.35316      4.83885        -0.355808     -1.302193      0.594097
      4.90351      4.64684      5.16115         0.355811      1.302202     -0.594101
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000009     -0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350701 eV

  energy  without entropy=       -6.73350701  energy(sigma->0) =       -6.73350701
 d Force = 0.1153342E-05[-0.232E-03, 0.235E-03]  d Energy = 0.1672982E-05-0.520E-06
 d Force = 0.7684072E-05[ 0.357E-02,-0.356E-02]  d Ewald  = 0.7695748E-05-0.117E-07
 


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


    POTLOK:  cpu time      0.1486: real time      0.1487


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733507  see above
  kinetic energy EKIN   =         0.026443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.86 K)
  nose potential ES     =        -0.002197
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2802: real time      1.2818


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0722: real time      0.0723
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1146: real time      0.1146
    MIXING:  cpu time      0.1130: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4128: real time      0.4129

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7734478E-06  (-0.5832513E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.12976E-04    rms(broyden)= 0.12782E-04
  rms(prec ) = 0.45999E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774934
  -Hartree energ DENC   =       -26.55795450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634145
  PAW double counting   =        20.27257163      -20.31755774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834268
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350607 eV

  energy without entropy =       -6.73350607  energy(sigma->0) =       -6.73350607


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1603: real time      0.1604

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6583654E-06  (-0.7368062E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774934
  -Hartree energ DENC   =       -26.55792367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633665
  PAW double counting   =        20.27251574      -20.31750165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836957
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350673 eV

  energy without entropy =       -6.73350673  energy(sigma->0) =       -6.73350673


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




 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 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3969     alpha+bet : -0.0552

 val. band max:      -10.0741847847   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1780616730   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8961231117
 Fermi energy:        -9.9976747184

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1781      0.00000
      3       0.2059      0.00000
      4       0.9300      0.00000
      5       0.9387      0.00000
      6       1.3412      0.00000
      7       1.3557      0.00000
      8       1.3854      0.00000
      9       1.8520      0.00000
     10       2.2400      0.00000
     11       2.2617      0.00000
     12       2.6820      0.00000
     13       2.7048      0.00000
     14       2.7367      0.00000
     15       2.8261      0.00000
     16       2.8571      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.006  -0.003   0.002
 -4.033  -6.864   0.013  -0.006   0.004
  0.006   0.013  -0.329  -0.006   0.003
 -0.003  -0.006  -0.006  -0.338  -0.002
  0.002   0.004   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.282   0.136  -0.077
 -0.406   0.059   0.041  -0.020   0.011
 -0.282   0.041   0.029  -0.014   0.008
  0.136  -0.020  -0.014   0.007  -0.004
 -0.077   0.011   0.008  -0.004   0.002


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


    CHARGE:  cpu time      0.1295: real time      0.1296
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1078: real time      0.1079
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1130: real time      0.1130
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.70215    11.08283     0.46706     3.75260    -6.61048    -1.80622
  Hartree     8.19038     9.88891     8.47855     0.48908    -0.86154    -0.23542
  E(xc)      -5.83407    -5.67469    -5.80703     0.04706    -0.08289    -0.02265
  Local     -15.70834   -25.48085   -17.36643    -2.85083     5.02192     1.37219
  n-local    -5.12112    -5.68560    -5.21691    -0.16669     0.29362     0.08021
  augment     0.25633     0.21982     0.25016    -0.01078     0.01898     0.00519
  Kinetic    19.81554    14.70813    18.94900    -1.50786     2.65624     0.72573
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09369    -0.93169    -0.23585    -0.24742     0.43586     0.11904
  in kB      -0.15011    -1.49273    -0.37787    -0.39642     0.69833     0.19072
  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.    -0.149      -1.479      -0.307      -0.393       0.729       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
 -----------------------------------------------------------------------------------------------
   -.466E+01 -.171E+02 0.821E+01   0.537E+01 0.196E+02 -.945E+01   -.106E+01 -.387E+01 0.186E+01   0.125E-05 0.157E-04 0.333E-05
   0.466E+01 0.171E+02 -.821E+01   -.537E+01 -.196E+02 0.945E+01   0.106E+01 0.387E+01 -.186E+01   0.583E-05 0.898E-05 -.155E-04
 -----------------------------------------------------------------------------------------------
   -.866E-05 -.319E-04 0.153E-04   0.000E+00 0.000E+00 0.000E+00   -.847E-06 -.315E-05 0.138E-05   0.708E-05 0.247E-04 -.122E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09562      5.34998      4.83156        -0.352620     -1.290484      0.620903
      4.90438      4.65002      5.16844         0.352618      1.290474     -0.620898
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000010      0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350673 eV

  energy  without entropy=       -6.73350673  energy(sigma->0) =       -6.73350673
 d Force = 0.2475943E-05[-0.233E-03, 0.238E-03]  d Energy =-0.2784104E-06 0.275E-05
 d Force = 0.7622081E-05[ 0.360E-02,-0.359E-02]  d Ewald  = 0.7623957E-05-0.188E-08
 


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


    POTLOK:  cpu time      0.1492: real time      0.1492


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733507  see above
  kinetic energy EKIN   =         0.026644
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.19 K)
  nose potential ES     =        -0.002391
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0082: real time      0.0083
     LOOP+:  cpu time      1.2792: real time      1.2809


--------------------------------------- Ionic step       63  -------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0729
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1110
    MIXING:  cpu time      0.1131: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time      0.4098: real time      0.4100

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7282997E-05  (-0.9966611E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.30232E-04    rms(broyden)= 0.30142E-04
  rms(prec ) = 0.37330E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774184
  -Hartree energ DENC   =       -26.55769788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630586
  PAW double counting   =        20.27134996      -20.31633402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856554
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351335 eV

  energy without entropy =       -6.73351335  energy(sigma->0) =       -6.73351335


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1601: real time      0.1602

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1183369E-06  (-0.2352255E-08)
 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  =         9.84774184
  -Hartree energ DENC   =       -26.55776369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631494
  PAW double counting   =        20.27148382      -20.31646859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850821
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351347 eV

  energy without entropy =       -6.73351347  energy(sigma->0) =       -6.73351347


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




 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 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3916     alpha+bet : -0.0552

 val. band max:      -10.0742541052   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714879827   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9027661224
 Fermi energy:        -9.9976685259

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1715      0.00000
      3       0.2078      0.00000
      4       0.9328      0.00000
      5       0.9378      0.00000
      6       1.3429      0.00000
      7       1.3715      0.00000
      8       1.3873      0.00000
      9       1.8448      0.00000
     10       2.2620      0.00000
     11       2.2724      0.00000
     12       2.6840      0.00000
     13       2.7055      0.00000
     14       2.7387      0.00000
     15       2.8331      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   0.006  -0.003   0.002
 -4.033  -6.864   0.013  -0.007   0.004
  0.006   0.013  -0.329  -0.006   0.003
 -0.003  -0.007  -0.006  -0.338  -0.002
  0.002   0.004   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.279   0.142  -0.076
 -0.406   0.059   0.041  -0.021   0.011
 -0.279   0.041   0.028  -0.014   0.008
  0.142  -0.021  -0.014   0.007  -0.004
 -0.076   0.011   0.008  -0.004   0.002


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


    CHARGE:  cpu time      0.1296: real time      0.1296
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1077: real time      0.1077
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1131: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.72167    10.82088     0.74853     3.68151    -6.82935    -1.86605
  Hartree     8.18780     9.85413     8.51598     0.47981    -0.89007    -0.24322
  E(xc)      -5.83428    -5.67793    -5.80349     0.04616    -0.08564    -0.02340
  Local     -15.69343   -25.28064   -17.58161    -2.79683     5.18821     1.41765
  n-local    -5.12027    -5.67404    -5.22935    -0.16353     0.30334     0.08287
  augment     0.25639     0.22057     0.24939    -0.01058     0.01961     0.00536
  Kinetic    19.82340    14.81286    18.83657    -1.47930     2.74421     0.74978
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09232    -0.91444    -0.25423    -0.24274     0.45031     0.12299
  in kB      -0.14791    -1.46510    -0.40731    -0.38891     0.72147     0.19706
  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.    -0.147      -1.450      -0.337      -0.385       0.754       0.206

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.462E+01 -.169E+02 0.857E+01   0.532E+01 0.195E+02 -.986E+01   -.105E+01 -.383E+01 0.194E+01   -.581E-05 -.224E-04 0.900E-05
   0.462E+01 0.169E+02 -.857E+01   -.532E+01 -.195E+02 0.986E+01   0.105E+01 0.383E+01 -.194E+01   -.216E-04 -.758E-04 0.380E-04
 -----------------------------------------------------------------------------------------------
   0.359E-04 0.130E-03 -.689E-04   0.000E+00 0.000E+00 0.000E+00   0.325E-05 0.112E-04 -.692E-05   -.274E-04 -.982E-04 0.470E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09471      5.34664      4.82430        -0.349284     -1.278238      0.647628
      4.90529      4.65336      5.17570         0.349296      1.278281     -0.647657
 -----------------------------------------------------------------------------------
    total drift:                                0.000012      0.000043     -0.000029


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351347 eV

  energy  without entropy=       -6.73351347  energy(sigma->0) =       -6.73351347
 d Force = 0.3338925E-05[-0.234E-03, 0.241E-03]  d Energy = 0.6742968E-05-0.340E-05
 d Force = 0.7504433E-05[ 0.363E-02,-0.361E-02]  d Ewald  = 0.7506316E-05-0.188E-08
 


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


    POTLOK:  cpu time      0.1484: real time      0.1484


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733513  see above
  kinetic energy EKIN   =         0.026834
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.39 K)
  nose potential ES     =        -0.002571
  nose kinetic   EPS    =         0.000035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0703: real time      0.0704
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2757: real time      1.2774


--------------------------------------- Ionic step       64  -------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0728
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1123: real time      0.1123
    MIXING:  cpu time      0.1132: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time      0.4115: real time      0.4117

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3703425E-06  (-0.9993976E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.32830E-04    rms(broyden)= 0.32758E-04
  rms(prec ) = 0.55233E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773451
  -Hartree energ DENC   =       -26.55799582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635377
  PAW double counting   =        20.27138536      -20.31637269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14830454
  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


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1604: real time      0.1606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6752319E-06  (-0.1512309E-07)
 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  =         9.84773451
  -Hartree energ DENC   =       -26.55795587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634716
  PAW double counting   =        20.27124472      -20.31623144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14833916
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351366 eV

  energy without entropy =       -6.73351366  energy(sigma->0) =       -6.73351366


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




 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 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4017     alpha+bet : -0.0552

 val. band max:      -10.0741695799   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1803097413   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8938598386
 Fermi energy:        -9.9976575314

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1803      0.00000
      3       0.2087      0.00000
      4       0.9296      0.00000
      5       0.9346      0.00000
      6       1.3282      0.00000
      7       1.3610      0.00000
      8       1.3769      0.00000
      9       1.8306      0.00000
     10       2.2457      0.00000
     11       2.2623      0.00000
     12       2.6823      0.00000
     13       2.7031      0.00000
     14       2.7328      0.00000
     15       2.8142      0.00000
     16       2.8574      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.006  -0.003   0.002
 -4.033  -6.864   0.013  -0.007   0.004
  0.006   0.013  -0.329  -0.006   0.003
 -0.003  -0.007  -0.006  -0.338  -0.002
  0.002   0.004   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.276   0.147  -0.076
 -0.406   0.059   0.040  -0.021   0.011
 -0.276   0.040   0.027  -0.015   0.007
  0.147  -0.021  -0.015   0.008  -0.004
 -0.076   0.011   0.007  -0.004   0.002


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


    CHARGE:  cpu time      0.1294: real time      0.1294
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0193
    STRESS:  cpu time      0.1071: real time      0.1071
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1133: real time      0.1133
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.74189    10.54968     1.03995     3.60791    -7.03790    -1.92306
  Hartree     8.18510     9.81807     8.55468     0.47022    -0.91724    -0.25065
  E(xc)      -5.83458    -5.68134    -5.79990     0.04524    -0.08825    -0.02411
  Local     -15.67795   -25.07330   -17.80434    -2.74091     5.34662     1.46096
  n-local    -5.11937    -5.66205    -5.24219    -0.16026     0.31260     0.08540
  augment     0.25645     0.22134     0.24859    -0.01036     0.02022     0.00552
  Kinetic    19.83141    14.92115    18.72009    -1.44972     2.82798     0.77268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09109    -0.89671    -0.27339    -0.23787     0.46403     0.12675
  in kB      -0.14594    -1.43668    -0.43802    -0.38111     0.74345     0.20307
  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.    -0.145      -1.421      -0.369      -0.377       0.777       0.212

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.457E+01 -.167E+02 0.892E+01   0.526E+01 0.193E+02 -.103E+02   -.104E+01 -.379E+01 0.202E+01   0.104E-04 0.296E-04 -.249E-04
   0.457E+01 0.167E+02 -.892E+01   -.526E+01 -.193E+02 0.103E+02   0.104E+01 0.379E+01 -.202E+01   0.267E-04 0.108E-03 -.448E-04
 -----------------------------------------------------------------------------------------------
   -.492E-04 -.181E-03 0.930E-04   0.000E+00 0.000E+00 0.000E+00   -.493E-05 -.174E-04 0.864E-05   0.371E-04 0.138E-03 -.697E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09376      5.34316      4.81710        -0.345797     -1.265438      0.674244
      4.90624      4.65684      5.18290         0.345780      1.265378     -0.674212
 -----------------------------------------------------------------------------------
    total drift:                               -0.000017     -0.000061      0.000032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351366 eV

  energy  without entropy=       -6.73351366  energy(sigma->0) =       -6.73351366
 d Force = 0.3422465E-05[-0.236E-03, 0.243E-03]  d Energy = 0.1865524E-06 0.324E-05
 d Force = 0.7330144E-05[ 0.365E-02,-0.364E-02]  d Ewald  = 0.7332019E-05-0.188E-08
 


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


    POTLOK:  cpu time      0.1503: real time      0.1504


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733514  see above
  kinetic energy EKIN   =         0.027008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.42 K)
  nose potential ES     =        -0.002735
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0702: real time      0.0702
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0082: real time      0.0083
     LOOP+:  cpu time      1.2784: real time      1.2801


--------------------------------------- Ionic step       65  -------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0738
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1139
    MIXING:  cpu time      0.1133: real time      0.1133
    --------------------------------------------
      LOOP:  cpu time      0.4139: real time      0.4140

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2253103E-05  (-0.8696048E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.53846E-04    rms(broyden)= 0.53786E-04
  rms(prec ) = 0.79271E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772740
  -Hartree energ DENC   =       -26.55764234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630245
  PAW double counting   =        20.27010400      -20.31508775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14860544
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351524 eV

  energy without entropy =       -6.73351524  energy(sigma->0) =       -6.73351524


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1606: real time      0.1607

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7038508E-06  (-0.2060794E-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  =         9.84772740
  -Hartree energ DENC   =       -26.55773969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631572
  PAW double counting   =        20.27041077      -20.31539541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852116
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351594 eV

  energy without entropy =       -6.73351594  energy(sigma->0) =       -6.73351594


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




 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 -41.3367
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4015     alpha+bet : -0.0552

 val. band max:      -10.0742605805   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1802380290   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8940225514
 Fermi energy:        -9.9977510735

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1802      0.00000
      3       0.2086      0.00000
      4       0.9297      0.00000
      5       0.9350      0.00000
      6       1.3288      0.00000
      7       1.3605      0.00000
      8       1.3772      0.00000
      9       1.8323      0.00000
     10       2.2458      0.00000
     11       2.2604      0.00000
     12       2.6827      0.00000
     13       2.7035      0.00000
     14       2.7328      0.00000
     15       2.8145      0.00000
     16       2.8569      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.006  -0.004   0.002
 -4.033  -6.864   0.013  -0.007   0.003
  0.006   0.013  -0.329  -0.006   0.003
 -0.004  -0.007  -0.006  -0.337  -0.002
  0.002   0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.274   0.153  -0.075
 -0.406   0.059   0.040  -0.022   0.011
 -0.274   0.040   0.027  -0.015   0.007
  0.153  -0.022  -0.015   0.008  -0.004
 -0.075   0.011   0.007  -0.004   0.002


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


    CHARGE:  cpu time      0.1304: real time      0.1304
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1081: real time      0.1082
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1134: real time      0.1134
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.76277    10.26968     1.34082     3.53191    -7.23562    -1.97710
  Hartree     8.18235     9.78090     8.59468     0.46032    -0.94302    -0.25769
  E(xc)      -5.83479    -5.68480    -5.79611     0.04429    -0.09073    -0.02479
  Local     -15.66202   -24.85932   -18.03435    -2.68318     5.49684     1.50203
  n-local    -5.11847    -5.64970    -5.25549    -0.15688     0.32138     0.08781
  augment     0.25651     0.22214     0.24773    -0.01015     0.02078     0.00568
  Kinetic    19.83983    15.03308    18.59997    -1.41918     2.90745     0.79440
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08961    -0.87828    -0.29300    -0.23288     0.47709     0.13033
  in kB      -0.14356    -1.40717    -0.46944    -0.37311     0.76438     0.20881
  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.    -0.142      -1.390      -0.401      -0.368       0.799       0.218

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.452E+01 -.166E+02 0.927E+01   0.521E+01 0.191E+02 -.107E+02   -.103E+01 -.375E+01 0.210E+01   -.228E-04 -.940E-04 0.332E-04
   0.452E+01 0.166E+02 -.927E+01   -.521E+01 -.191E+02 0.107E+02   0.103E+01 0.375E+01 -.210E+01   -.398E-04 -.136E-03 0.874E-04
 -----------------------------------------------------------------------------------------------
   0.831E-04 0.309E-03 -.174E-03   0.000E+00 0.000E+00 0.000E+00   0.731E-05 0.287E-04 -.161E-04   -.626E-04 -.230E-03 0.121E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09277      5.33952      4.80995        -0.342139     -1.252016      0.700691
      4.90723      4.66048      5.19005         0.342167      1.252123     -0.700761
 -----------------------------------------------------------------------------------
    total drift:                                0.000028      0.000107     -0.000069


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351594 eV

  energy  without entropy=       -6.73351594  energy(sigma->0) =       -6.73351594
 d Force = 0.2655733E-05[-0.239E-03, 0.244E-03]  d Energy = 0.2281721E-05 0.374E-06
 d Force = 0.7098983E-05[ 0.368E-02,-0.366E-02]  d Ewald  = 0.7100834E-05-0.185E-08
 


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


    POTLOK:  cpu time      0.1489: real time      0.1490


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733516  see above
  kinetic energy EKIN   =         0.027163
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.21 K)
  nose potential ES     =        -0.002881
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2817: real time      1.2834


--------------------------------------- Ionic step       66  -------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0727
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0568: real time      0.0568
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1110
    MIXING:  cpu time      0.1129: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time      0.4171: real time      0.4172

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4480536E-05  (-0.8117190E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.63920E-04    rms(broyden)= 0.63871E-04
  rms(prec ) = 0.83562E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772059
  -Hartree energ DENC   =       -26.55805125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635762
  PAW double counting   =        20.27137503      -20.31636244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14824571
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351972 eV

  energy without entropy =       -6.73351972  energy(sigma->0) =       -6.73351972


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0422: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1601: real time      0.1602

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2206404E-06  (-0.2858002E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772059
  -Hartree energ DENC   =       -26.55795109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634271
  PAW double counting   =        20.27109175      -20.31607829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14833203
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351994 eV

  energy without entropy =       -6.73351994  energy(sigma->0) =       -6.73351994


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




 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 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3945     alpha+bet : -0.0552

 val. band max:      -10.0741660172   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1740444340   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9001215832
 Fermi energy:        -9.9976108343

 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       0.2080      0.00000
      4       0.9318      0.00000
      5       0.9371      0.00000
      6       1.3389      0.00000
      7       1.3672      0.00000
      8       1.3854      0.00000
      9       1.8446      0.00000
     10       2.2565      0.00000
     11       2.2654      0.00000
     12       2.6851      0.00000
     13       2.7059      0.00000
     14       2.7362      0.00000
     15       2.8262      0.00000
     16       2.8647      0.00000


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


 soft charge-density along one line, spin component            1
         0         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   0.006  -0.004   0.002
 -4.033  -6.864   0.013  -0.007   0.003
  0.006   0.013  -0.330  -0.007   0.003
 -0.004  -0.007  -0.007  -0.337  -0.002
  0.002   0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.270   0.159  -0.074
 -0.406   0.059   0.039  -0.023   0.011
 -0.270   0.039   0.026  -0.015   0.007
  0.159  -0.023  -0.015   0.009  -0.004
 -0.074   0.011   0.007  -0.004   0.002


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


    CHARGE:  cpu time      0.1303: real time      0.1303
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1076: real time      0.1076
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1133: real time      0.1133
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.78428     9.98138     1.65061     3.45365    -7.42199    -2.02805
  Hartree     8.17947     9.74257     8.63580     0.45012    -0.96730    -0.26433
  E(xc)      -5.83510    -5.68842    -5.79228     0.04331    -0.09307    -0.02543
  Local     -15.64556   -24.63890   -18.27111    -2.62372     5.63840     1.54073
  n-local    -5.11750    -5.63695    -5.26915    -0.15340     0.32966     0.09007
  augment     0.25657     0.22295     0.24681    -0.00992     0.02131     0.00582
  Kinetic    19.84832    15.14816    18.47613    -1.38773     2.98231     0.81487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08833    -0.85947    -0.31343    -0.22770     0.48933     0.13368
  in kB      -0.14152    -1.37702    -0.50217    -0.36481     0.78399     0.21418
  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.    -0.140      -1.358      -0.435      -0.360       0.820       0.224

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.447E+01 -.164E+02 0.961E+01   0.515E+01 0.188E+02 -.111E+02   -.101E+01 -.371E+01 0.218E+01   0.298E-04 0.107E-03 -.629E-04
   0.447E+01 0.164E+02 -.961E+01   -.515E+01 -.188E+02 0.111E+02   0.101E+01 0.371E+01 -.218E+01   0.428E-04 0.164E-03 -.846E-04
 -----------------------------------------------------------------------------------------------
   -.983E-04 -.368E-03 0.215E-03   0.000E+00 0.000E+00 0.000E+00   -.796E-05 -.325E-04 0.199E-04   0.725E-04 0.270E-03 -.147E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09174      5.33574      4.80286        -0.338357     -1.238147      0.726964
      4.90826      4.66426      5.19714         0.338323      1.238017     -0.726876
 -----------------------------------------------------------------------------------
    total drift:                               -0.000034     -0.000130      0.000088


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351994 eV

  energy  without entropy=       -6.73351994  energy(sigma->0) =       -6.73351994
 d Force = 0.1660020E-05[-0.241E-03, 0.244E-03]  d Energy = 0.3997326E-05-0.234E-05
 d Force = 0.6811341E-05[ 0.369E-02,-0.368E-02]  d Ewald  = 0.6813153E-05-0.181E-08
 


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


    POTLOK:  cpu time      0.1493: real time      0.1494


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733520  see above
  kinetic energy EKIN   =         0.027295
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.74 K)
  nose potential ES     =        -0.003004
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0082: real time      0.0083
     LOOP+:  cpu time      1.2844: real time      1.2860


--------------------------------------- Ionic step       67  -------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0724: real time      0.0725
    SETDIJ:  cpu time      0.0638: real time      0.0639
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1132: real time      0.1133
    MIXING:  cpu time      0.1132: real time      0.1133
    --------------------------------------------
      LOOP:  cpu time      0.4119: real time      0.4121

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1292396E-05  (-0.7173179E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.49633E-04    rms(broyden)= 0.49554E-04
  rms(prec ) = 0.66368E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771412
  -Hartree energ DENC   =       -26.55781667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632072
  PAW double counting   =        20.27105500      -20.31604005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844055
  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     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0637: real time      0.0638
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1603: real time      0.1604

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2050508E-06  (-0.3120107E-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  =         9.84771412
  -Hartree energ DENC   =       -26.55786584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632801
  PAW double counting   =        20.27117219      -20.31615764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839848
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352121 eV

  energy without entropy =       -6.73352121  energy(sigma->0) =       -6.73352121


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




 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 -41.3366
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3901     alpha+bet : -0.0552

 val. band max:      -10.0741992422   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714341103   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9027651320
 Fermi energy:        -9.9976448310

 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       0.2069      0.00000
      4       0.9325      0.00000
      5       0.9394      0.00000
      6       1.3515      0.00000
      7       1.3630      0.00000
      8       1.3918      0.00000
      9       1.8591      0.00000
     10       2.2517      0.00000
     11       2.2705      0.00000
     12       2.6862      0.00000
     13       2.7081      0.00000
     14       2.7381      0.00000
     15       2.8376      0.00000
     16       2.8646      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.006  -0.004   0.002
 -4.033  -6.864   0.012  -0.008   0.003
  0.006   0.012  -0.330  -0.007   0.003
 -0.004  -0.008  -0.007  -0.337  -0.002
  0.002   0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.267   0.164  -0.073
 -0.406   0.059   0.039  -0.024   0.011
 -0.267   0.039   0.026  -0.016   0.007
  0.164  -0.024  -0.016   0.010  -0.004
 -0.073   0.011   0.007  -0.004   0.002


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


    CHARGE:  cpu time      0.1323: real time      0.1323
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1175: real time      0.1175
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1131: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.80636     9.68534     1.96873     3.37328    -7.59653    -2.07577
  Hartree     8.17654     9.70326     8.67807     0.43965    -0.99005    -0.27055
  E(xc)      -5.83535    -5.69210    -5.78830     0.04230    -0.09526    -0.02603
  Local     -15.62869   -24.41264   -18.51426    -2.56267     5.77101     1.57698
  n-local    -5.11653    -5.62388    -5.28319    -0.14983     0.33741     0.09220
  augment     0.25662     0.22380     0.24587    -0.00969     0.02182     0.00596
  Kinetic    19.85719    15.26643    18.34912    -1.35544     3.05246     0.83405
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08683    -0.84004    -0.33422    -0.22240     0.50086     0.13684
  in kB      -0.13912    -1.34590    -0.53548    -0.35633     0.80247     0.21924
  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.    -0.138      -1.325      -0.470      -0.351       0.839       0.229

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.442E+01 -.162E+02 0.996E+01   0.509E+01 0.186E+02 -.115E+02   -.100E+01 -.367E+01 0.226E+01   -.288E-04 -.101E-03 0.695E-04
   0.442E+01 0.162E+02 -.996E+01   -.509E+01 -.186E+02 0.115E+02   0.100E+01 0.367E+01 -.226E+01   -.322E-04 -.123E-03 0.686E-04
 -----------------------------------------------------------------------------------------------
   0.832E-04 0.303E-03 -.186E-03   0.000E+00 0.000E+00 0.000E+00   0.777E-05 0.281E-04 -.170E-04   -.610E-04 -.225E-03 0.138E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09066      5.33180      4.79583        -0.334390     -1.223580      0.752842
      4.90934      4.66820      5.20417         0.334420      1.223687     -0.752907
 -----------------------------------------------------------------------------------
    total drift:                                0.000030      0.000107     -0.000065


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352121 eV

  energy  without entropy=       -6.73352121  energy(sigma->0) =       -6.73352121
 d Force = 0.1200656E-05[-0.242E-03, 0.245E-03]  d Energy = 0.1276806E-05-0.762E-07
 d Force = 0.6468547E-05[ 0.371E-02,-0.370E-02]  d Ewald  = 0.6470310E-05-0.176E-08
 


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


    POTLOK:  cpu time      0.1503: real time      0.1503


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733521  see above
  kinetic energy EKIN   =         0.027402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.98 K)
  nose potential ES     =        -0.003104
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0704: real time      0.0705
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2922: real time      1.2939


--------------------------------------- Ionic step       68  -------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0722: real time      0.0722
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0492: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1140: real time      0.1140
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4121: real time      0.4123

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2410444E-05  (-0.8733395E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.40724E-04    rms(broyden)= 0.40633E-04
  rms(prec ) = 0.73339E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770805
  -Hartree energ DENC   =       -26.55791539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633740
  PAW double counting   =        20.27193317      -20.31691895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834931
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351860 eV

  energy without entropy =       -6.73351860  energy(sigma->0) =       -6.73351860


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1608: real time      0.1609

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8309559E-06  (-0.9247653E-08)
 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  =         9.84770805
  -Hartree energ DENC   =       -26.55791460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633693
  PAW double counting   =        20.27195353      -20.31693934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835043
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351943 eV

  energy without entropy =       -6.73351943  energy(sigma->0) =       -6.73351943


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




 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 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3984     alpha+bet : -0.0552

 val. band max:      -10.0741752137   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1794833707   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8946918430
 Fermi energy:        -9.9976713440

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1795      0.00000
      3       0.2060      0.00000
      4       0.9291      0.00000
      5       0.9386      0.00000
      6       1.3389      0.00000
      7       1.3526      0.00000
      8       1.3857      0.00000
      9       1.8488      0.00000
     10       2.2401      0.00000
     11       2.2609      0.00000
     12       2.6815      0.00000
     13       2.7042      0.00000
     14       2.7351      0.00000
     15       2.8224      0.00000
     16       2.8561      0.00000


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


 soft charge-density along one line, spin component            1
         0         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   0.006  -0.004   0.002
 -4.033  -6.864   0.012  -0.008   0.003
  0.006   0.012  -0.330  -0.007   0.003
 -0.004  -0.008  -0.007  -0.336  -0.002
  0.002   0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.264   0.170  -0.072
 -0.406   0.059   0.038  -0.025   0.011
 -0.264   0.038   0.025  -0.016   0.007
  0.170  -0.025  -0.016   0.010  -0.004
 -0.072   0.011   0.007  -0.004   0.002


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


    CHARGE:  cpu time      0.1310: real time      0.1311
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1080: real time      0.1080
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1130: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.82898     9.38215     2.29454     3.29096    -7.75882    -2.12013
  Hartree     8.17354     9.66298     8.72134     0.42892    -1.01120    -0.27633
  E(xc)      -5.83565    -5.69589    -5.78425     0.04127    -0.09729    -0.02658
  Local     -15.61139   -24.18088   -18.76329    -2.50013     5.89429     1.61068
  n-local    -5.11553    -5.61049    -5.29757    -0.14617     0.34462     0.09417
  augment     0.25669     0.22469     0.24492    -0.00945     0.02229     0.00609
  Kinetic    19.86620    15.38752    18.21897    -1.32236     3.11767     0.85188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08538    -0.82018    -0.35559    -0.21697     0.51155     0.13977
  in kB      -0.13679    -1.31407    -0.56972    -0.34762     0.81960     0.22393
  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.    -0.135      -1.292      -0.505      -0.342       0.857       0.234

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.437E+01 -.160E+02 0.103E+02   0.503E+01 0.184E+02 -.119E+02   -.990E+00 -.362E+01 0.233E+01   0.257E-04 0.106E-03 -.495E-04
   0.437E+01 0.160E+02 -.103E+02   -.503E+01 -.184E+02 0.119E+02   0.990E+00 0.362E+01 -.233E+01   0.272E-04 0.852E-04 -.719E-04
 -----------------------------------------------------------------------------------------------
   -.709E-04 -.255E-03 0.164E-03   0.000E+00 0.000E+00 0.000E+00   -.705E-05 -.246E-04 0.156E-04   0.530E-04 0.191E-03 -.121E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08955      5.32773      4.78887        -0.330321     -1.208651      0.778505
      4.91045      4.67227      5.21113         0.330296      1.208562     -0.778447
 -----------------------------------------------------------------------------------
    total drift:                               -0.000025     -0.000089      0.000058


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351943 eV

  energy  without entropy=       -6.73351943  energy(sigma->0) =       -6.73351943
 d Force = 0.1479688E-05[-0.242E-03, 0.245E-03]  d Energy =-0.1784539E-05 0.326E-05
 d Force = 0.6072618E-05[ 0.372E-02,-0.371E-02]  d Ewald  = 0.6074315E-05-0.170E-08
 


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


    POTLOK:  cpu time      0.1494: real time      0.1496


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733519  see above
  kinetic energy EKIN   =         0.027482
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.91 K)
  nose potential ES     =        -0.003178
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709211 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2811: real time      1.2831


--------------------------------------- Ionic step       69  -------------------------------------------




--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0728
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1115: real time      0.1115
    MIXING:  cpu time      0.1132: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time      0.4105: real time      0.4106

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3635398E-05  (-0.1042949E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.56301E-04    rms(broyden)= 0.56240E-04
  rms(prec ) = 0.84146E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770242
  -Hartree energ DENC   =       -26.55789394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633523
  PAW double counting   =        20.27296843      -20.31795412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836669
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352223 eV

  energy without entropy =       -6.73352223  energy(sigma->0) =       -6.73352223


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1604: real time      0.1605

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6523404E-06  (-0.3055543E-08)
 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  =         9.84770242
  -Hartree energ DENC   =       -26.55788954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633419
  PAW double counting   =        20.27295922      -20.31794493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837067
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352289 eV

  energy without entropy =       -6.73352289  energy(sigma->0) =       -6.73352289


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




 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 -41.3366
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3973     alpha+bet : -0.0552

 val. band max:      -10.0741853347   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1781472728   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8960380620
 Fermi energy:        -9.9976715198

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1781      0.00000
      3       0.2061      0.00000
      4       0.9297      0.00000
      5       0.9391      0.00000
      6       1.3417      0.00000
      7       1.3540      0.00000
      8       1.3858      0.00000
      9       1.8491      0.00000
     10       2.2417      0.00000
     11       2.2617      0.00000
     12       2.6819      0.00000
     13       2.7047      0.00000
     14       2.7359      0.00000
     15       2.8248      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   0.006  -0.004   0.002
 -4.033  -6.864   0.012  -0.008   0.003
  0.006   0.012  -0.330  -0.007   0.003
 -0.004  -0.008  -0.007  -0.336  -0.002
  0.002   0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.261   0.176  -0.071
 -0.406   0.059   0.038  -0.026   0.010
 -0.261   0.038   0.024  -0.016   0.007
  0.176  -0.026  -0.016   0.011  -0.004
 -0.071   0.010   0.007  -0.004   0.002


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


    CHARGE:  cpu time      0.1304: real time      0.1304
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1074: real time      0.1075
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1128: real time      0.1128
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.85209     9.07242     2.62737     3.20686    -7.90843    -2.16103
  Hartree     8.17047     9.62183     8.76556     0.41796    -1.03070    -0.28166
  E(xc)      -5.83593    -5.69975    -5.78009     0.04021    -0.09917    -0.02710
  Local     -15.59373   -23.94414   -19.01769    -2.43625     6.00796     1.64175
  n-local    -5.11451    -5.59681    -5.31226    -0.14244     0.35126     0.09599
  augment     0.25676     0.22560     0.24397    -0.00921     0.02272     0.00621
  Kinetic    19.87544    15.51126    18.08601    -1.28856     3.17779     0.86831
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08385    -0.79984    -0.37740    -0.21142     0.52142     0.14247
  in kB      -0.13434    -1.28148    -0.60466    -0.33873     0.83541     0.22826
  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.    -0.133      -1.258      -0.542      -0.332       0.874       0.239

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.431E+01 -.158E+02 0.106E+02   0.496E+01 0.182E+02 -.122E+02   -.977E+00 -.358E+01 0.241E+01   -.359E-04 -.121E-03 0.924E-04
   0.431E+01 0.158E+02 -.106E+02   -.496E+01 -.182E+02 0.122E+02   0.977E+00 0.358E+01 -.241E+01   -.361E-04 -.142E-03 0.764E-04
 -----------------------------------------------------------------------------------------------
   0.958E-04 0.350E-03 -.234E-03   0.000E+00 0.000E+00 0.000E+00   0.905E-05 0.330E-04 -.217E-04   -.721E-04 -.263E-03 0.169E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08840      5.32351      4.78200        -0.326055     -1.192981      0.803724
      4.91160      4.67649      5.21800         0.326088      1.193101     -0.803810
 -----------------------------------------------------------------------------------
    total drift:                                0.000033      0.000120     -0.000087


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352289 eV

  energy  without entropy=       -6.73352289  energy(sigma->0) =       -6.73352289
 d Force = 0.2194236E-05[-0.242E-03, 0.247E-03]  d Energy = 0.3456782E-05-0.126E-05
 d Force = 0.5626339E-05[ 0.373E-02,-0.372E-02]  d Ewald  = 0.5627957E-05-0.162E-08
 


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


    POTLOK:  cpu time      0.1487: real time      0.1487


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733523  see above
  kinetic energy EKIN   =         0.027534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.52 K)
  nose potential ES     =        -0.003225
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2771: real time      1.2786


--------------------------------------- Ionic step       70  -------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0729
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0421: real time      0.0421
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1140: real time      0.1140
    MIXING:  cpu time      0.1131: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time      0.4060: real time      0.4062

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7196687E-05  (-0.1279909E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.74521E-04    rms(broyden)= 0.74471E-04
  rms(prec ) = 0.95691E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769728
  -Hartree energ DENC   =       -26.55786201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633088
  PAW double counting   =        20.27410693      -20.31909276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839619
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352943 eV

  energy without entropy =       -6.73352943  energy(sigma->0) =       -6.73352943


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0546
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0567: real time      0.0567
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1751: real time      0.1752

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2862848E-08  (-0.2633563E-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  =         9.84769728
  -Hartree energ DENC   =       -26.55787635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633284
  PAW double counting   =        20.27411671      -20.31910260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838374
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352943 eV

  energy without entropy =       -6.73352943  energy(sigma->0) =       -6.73352943


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




 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 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3934     alpha+bet : -0.0552

 val. band max:      -10.0741918678   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1729780061   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9012138617
 Fermi energy:        -9.9976717463

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1730      0.00000
      3       0.2067      0.00000
      4       0.9319      0.00000
      5       0.9384      0.00000
      6       1.3588      0.00000
      7       1.3618      0.00000
      8       1.3764      0.00000
      9       1.8517      0.00000
     10       2.2522      0.00000
     11       2.2612      0.00000
     12       2.6822      0.00000
     13       2.7043      0.00000
     14       2.7360      0.00000
     15       2.8472      0.00000
     16       2.8588      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.006  -0.004   0.002
 -4.033  -6.864   0.012  -0.008   0.003
  0.006   0.012  -0.331  -0.007   0.003
 -0.004  -0.008  -0.007  -0.336  -0.002
  0.002   0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.257   0.181  -0.070
 -0.406   0.059   0.037  -0.026   0.010
 -0.257   0.037   0.024  -0.017   0.006
  0.181  -0.026  -0.017   0.012  -0.005
 -0.070   0.010   0.006  -0.005   0.002


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


    CHARGE:  cpu time      0.1322: real time      0.1323
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1078: real time      0.1078
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.87564     8.75682     2.96651     3.12116    -8.04502    -2.19836
  Hartree     8.16734     9.57990     8.81063     0.40679    -1.04850    -0.28653
  E(xc)      -5.83622    -5.70368    -5.77587     0.03914    -0.10088    -0.02757
  Local     -15.57573   -23.70290   -19.27693    -2.37114     6.11172     1.67012
  n-local    -5.11347    -5.58287    -5.32723    -0.13863     0.35732     0.09765
  augment     0.25684     0.22653     0.24301    -0.00896     0.02312     0.00632
  Kinetic    19.88485    15.63736    17.95051    -1.25413     3.23267     0.88331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08230    -0.77909    -0.39963    -0.20577     0.53043     0.14493
  in kB      -0.13185    -1.24824    -0.64027    -0.32967     0.84985     0.23221
  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.    -0.130      -1.223      -0.579      -0.323       0.889       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
 -----------------------------------------------------------------------------------------------
   -.425E+01 -.156E+02 0.110E+02   0.490E+01 0.179E+02 -.126E+02   -.964E+00 -.353E+01 0.249E+01   0.429E-04 0.156E-03 -.102E-03
   0.425E+01 0.156E+02 -.110E+02   -.490E+01 -.179E+02 0.126E+02   0.964E+00 0.353E+01 -.249E+01   0.449E-04 0.162E-03 -.107E-03
 -----------------------------------------------------------------------------------------------
   -.119E-03 -.438E-03 0.302E-03   0.000E+00 0.000E+00 0.000E+00   -.107E-04 -.399E-04 0.271E-04   0.878E-04 0.318E-03 -.210E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08721      5.31916      4.77521        -0.321708     -1.177023      0.828810
      4.91279      4.68084      5.22479         0.321666      1.176863     -0.828690
 -----------------------------------------------------------------------------------
    total drift:                               -0.000042     -0.000160      0.000119


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352943 eV

  energy  without entropy=       -6.73352943  energy(sigma->0) =       -6.73352943
 d Force = 0.2747494E-05[-0.242E-03, 0.248E-03]  d Energy = 0.6547209E-05-0.380E-05
 d Force = 0.5133046E-05[ 0.374E-02,-0.373E-02]  d Ewald  = 0.5134577E-05-0.153E-08
 


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


    POTLOK:  cpu time      0.1486: real time      0.1487


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733529  see above
  kinetic energy EKIN   =         0.027558
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.80 K)
  nose potential ES     =        -0.003245
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2898: real time      1.2918


--------------------------------------- Ionic step       71  -------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0723: real time      0.0724
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1141: real time      0.1141
    MIXING:  cpu time      0.1132: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time      0.4127: real time      0.4129

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2992237E-05  (-0.1496497E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.67030E-04    rms(broyden)= 0.66967E-04
  rms(prec ) = 0.98700E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769269
  -Hartree energ DENC   =       -26.55782509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633406
  PAW double counting   =        20.27530058      -20.32028645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842865
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352644 eV

  energy without entropy =       -6.73352644  energy(sigma->0) =       -6.73352644


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1607: real time      0.1608

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8773721E-06  (-0.6092989E-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  =         9.84769269
  -Hartree energ DENC   =       -26.55778013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632595
  PAW double counting   =        20.27524430      -20.32022989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846665
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352732 eV

  energy without entropy =       -6.73352732  energy(sigma->0) =       -6.73352732


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




 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 -41.3367
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4044     alpha+bet : -0.0552

 val. band max:      -10.0742333254   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1828986170   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8913347084
 Fermi energy:        -9.9977530690

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1829      0.00000
      3       0.2078      0.00000
      4       0.9288      0.00000
      5       0.9362      0.00000
      6       1.3289      0.00000
      7       1.3559      0.00000
      8       1.3715      0.00000
      9       1.8314      0.00000
     10       2.2398      0.00000
     11       2.2516      0.00000
     12       2.6804      0.00000
     13       2.7022      0.00000
     14       2.7323      0.00000
     15       2.8140      0.00000
     16       2.8520      0.00000


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


 soft charge-density along one line, spin component            1
         0         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   0.006  -0.004   0.002
 -4.033  -6.864   0.012  -0.009   0.003
  0.006   0.012  -0.331  -0.007   0.003
 -0.004  -0.009  -0.007  -0.336  -0.002
  0.002   0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.253   0.186  -0.069
 -0.406   0.059   0.037  -0.027   0.010
 -0.253   0.037   0.023  -0.017   0.006
  0.186  -0.027  -0.017   0.012  -0.005
 -0.069   0.010   0.006  -0.005   0.002


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


    CHARGE:  cpu time      0.1298: real time      0.1298
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1077: real time      0.1077
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1130: real time      0.1130
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.89959     8.43604     3.31124     3.03404    -8.16826    -2.23205
  Hartree     8.16417     9.53729     8.85645     0.39544    -1.06457    -0.29092
  E(xc)      -5.83651    -5.70767    -5.77156     0.03805    -0.10243    -0.02799
  Local     -15.55743   -23.45770   -19.54046    -2.30496     6.20534     1.69571
  n-local    -5.11242    -5.56871    -5.34245    -0.13476     0.36280     0.09914
  augment     0.25691     0.22745     0.24204    -0.00871     0.02347     0.00641
  Kinetic    19.89444    15.76556    17.81279    -1.21912     3.28219     0.89685
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08069    -0.75800    -0.42220    -0.20003     0.53856     0.14715
  in kB      -0.12928    -1.21446    -0.67644    -0.32048     0.86286     0.23577
  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.    -0.127      -1.188      -0.617      -0.313       0.903       0.247

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.419E+01 -.153E+02 0.113E+02   0.483E+01 0.177E+02 -.130E+02   -.951E+00 -.348E+01 0.256E+01   -.347E-04 -.138E-03 0.784E-04
   0.419E+01 0.153E+02 -.113E+02   -.483E+01 -.177E+02 0.130E+02   0.951E+00 0.348E+01 -.256E+01   -.401E-04 -.135E-03 0.115E-03
 -----------------------------------------------------------------------------------------------
   0.102E-03 0.378E-03 -.263E-03   0.000E+00 0.000E+00 0.000E+00   0.916E-05 0.357E-04 -.221E-04   -.748E-04 -.273E-03 0.193E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08598      5.31467      4.76851        -0.317146     -1.160276      0.853385
      4.91402      4.68533      5.23149         0.317182      1.160416     -0.853477
 -----------------------------------------------------------------------------------
    total drift:                                0.000036      0.000140     -0.000092


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352732 eV

  energy  without entropy=       -6.73352732  energy(sigma->0) =       -6.73352732
 d Force = 0.2783578E-05[-0.243E-03, 0.248E-03]  d Energy =-0.2117728E-05 0.490E-05
 d Force = 0.4596699E-05[ 0.374E-02,-0.373E-02]  d Ewald  = 0.4598123E-05-0.142E-08
 


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


    POTLOK:  cpu time      0.1497: real time      0.1498


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733527  see above
  kinetic energy EKIN   =         0.027552
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.72 K)
  nose potential ES     =        -0.003237
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2806: real time      1.2823


--------------------------------------- Ionic step       72  -------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0736
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1113: real time      0.1113
    MIXING:  cpu time      0.1127: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time      0.4105: real time      0.4107

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2174044E-05  (-0.1273784E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.50782E-04    rms(broyden)= 0.50699E-04
  rms(prec ) = 0.98962E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768866
  -Hartree energ DENC   =       -26.55779101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633397
  PAW double counting   =        20.27665933      -20.32164510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845654
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352427 eV

  energy without entropy =       -6.73352427  energy(sigma->0) =       -6.73352427


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0542: real time      0.0543
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1124: real time      0.1124
    MIXING:  cpu time      0.1137: real time      0.1137
    --------------------------------------------
      LOOP:  cpu time      0.3866: real time      0.3867

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1491868E-05  (-0.1367301E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.31177E-04    rms(broyden)= 0.31172E-04
  rms(prec ) = 0.76772E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1215
  2.1215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768866
  -Hartree energ DENC   =       -26.55784789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634034
  PAW double counting   =        20.27672687      -20.32171282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840734
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352576 eV

  energy without entropy =       -6.73352576  energy(sigma->0) =       -6.73352576


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




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0542: real time      0.0543
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1142: real time      0.1144
    MIXING:  cpu time      0.1141: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time      0.3958: real time      0.3961

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3207433E-05  (-0.3459231E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.15759E-04    rms(broyden)= 0.15758E-04
  rms(prec ) = 0.50797E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4643
  1.2149  1.7136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768866
  -Hartree energ DENC   =       -26.55785105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633614
  PAW double counting   =        20.27661215      -20.32159804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840325
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352896 eV

  energy without entropy =       -6.73352896  energy(sigma->0) =       -6.73352896


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




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1116: real time      0.1116
    MIXING:  cpu time      0.1149: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time      0.3870: real time      0.3871

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1303073E-05  (-0.6122143E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.96627E-05    rms(broyden)= 0.96626E-05
  rms(prec ) = 0.40099E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7464
  5.3026  1.0603  1.8762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768866
  -Hartree energ DENC   =       -26.55785468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633491
  PAW double counting   =        20.27660563      -20.32159150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839972
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353027 eV

  energy without entropy =       -6.73353027  energy(sigma->0) =       -6.73353027


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




--------------------------------------- Iteration     72(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1131: real time      0.1132
    MIXING:  cpu time      0.1159: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time      0.3965: real time      0.3967

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4148522E-05  (-0.1686666E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.28854E-05    rms(broyden)= 0.28853E-05
  rms(prec ) = 0.39464E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1014
  8.4025  0.9547  1.5242  1.5242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768866
  -Hartree energ DENC   =       -26.55786647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633024
  PAW double counting   =        20.27654247      -20.32152824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838751
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353442 eV

  energy without entropy =       -6.73353442  energy(sigma->0) =       -6.73353442


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




--------------------------------------- Iteration     72(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0637: real time      0.0638
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1674: real time      0.1675

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1157557E-07  (-0.5054090E-10)
 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  =         9.84768866
  -Hartree energ DENC   =       -26.55787064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633084
  PAW double counting   =        20.27655825      -20.32154405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838392
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353443 eV

  energy without entropy =       -6.73353443  energy(sigma->0) =       -6.73353443


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




 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):  -0.3846     alpha+bet : -0.0552

 val. band max:      -10.0741919610   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663347715   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9078571896
 Fermi energy:        -9.9976170253

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1663      0.00000
      3       0.2068      0.00000
      4       0.9340      0.00000
      5       0.9417      0.00000
      6       1.3600      0.00000
      7       1.3700      0.00000
      8       1.3964      0.00000
      9       1.8599      0.00000
     10       2.2705      0.00000
     11       2.2770      0.00000
     12       2.6854      0.00000
     13       2.7082      0.00000
     14       2.7420      0.00000
     15       2.8545      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   0.006  -0.004   0.002
 -4.033  -6.864   0.012  -0.009   0.003
  0.006   0.012  -0.331  -0.007   0.003
 -0.004  -0.009  -0.007  -0.335  -0.002
  0.002   0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.250   0.192  -0.068
 -0.406   0.059   0.036  -0.028   0.010
 -0.250   0.036   0.022  -0.017   0.006
  0.192  -0.028  -0.017   0.013  -0.005
 -0.068   0.010   0.006  -0.005   0.002


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


    CHARGE:  cpu time      0.1302: real time      0.1302
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1079: real time      0.1079
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1161: real time      0.1161
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.92387     8.11078     3.66078     2.94570    -8.27788    -2.26200
  Hartree     8.16093     9.49407     8.90287     0.38392    -1.07885    -0.29482
  E(xc)      -5.83682    -5.71173    -5.76721     0.03694    -0.10380    -0.02836
  Local     -15.53886   -23.20907   -19.80762    -2.23784     6.28862     1.71846
  n-local    -5.11134    -5.55435    -5.35788    -0.13084     0.36766     0.10047
  augment     0.25698     0.22838     0.24107    -0.00846     0.02379     0.00649
  Kinetic    19.90412    15.89546    17.67315    -1.18362     3.32624     0.90889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07912    -0.73672    -0.44509    -0.19420     0.54578     0.14913
  in kB      -0.12677    -1.18036    -0.71311    -0.31114     0.87443     0.23893
  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.    -0.125      -1.152      -0.655      -0.303       0.915       0.250

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.413E+01 -.151E+02 0.116E+02   0.476E+01 0.174E+02 -.134E+02   -.937E+00 -.343E+01 0.263E+01   -.175E-06 -.151E-05 0.650E-06
   0.413E+01 0.151E+02 -.116E+02   -.476E+01 -.174E+02 0.134E+02   0.937E+00 0.343E+01 -.263E+01   -.366E-06 -.228E-05 0.737E-06
 -----------------------------------------------------------------------------------------------
   0.508E-06 0.263E-05 -.819E-06   0.000E+00 0.000E+00 0.000E+00   -.227E-07 0.242E-06 0.178E-06   -.541E-06 -.379E-05 0.139E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08472      5.31006      4.76191        -0.312508     -1.143267      0.877780
      4.91528      4.68994      5.23809         0.312508      1.143266     -0.877779
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353443 eV

  energy  without entropy=       -6.73353443  energy(sigma->0) =       -6.73353443
 d Force = 0.2240461E-05[-0.243E-03, 0.248E-03]  d Energy = 0.7111056E-05-0.487E-05
 d Force = 0.4021827E-05[ 0.373E-02,-0.372E-02]  d Ewald  = 0.4023142E-05-0.131E-08
 


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


    POTLOK:  cpu time      0.1485: real time      0.1485


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733534  see above
  kinetic energy EKIN   =         0.027515
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.30 K)
  nose potential ES     =        -0.003200
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0703: real time      0.0704
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      2.8533: real time      2.8558


--------------------------------------- Ionic step       73  -------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0727
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0492: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1116: real time      0.1116
    MIXING:  cpu time      0.1134: real time      0.1134
    --------------------------------------------
      LOOP:  cpu time      0.4106: real time      0.4107

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1190934E-04  (-0.8463961E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.32385E-04    rms(broyden)= 0.32311E-04
  rms(prec ) = 0.10830E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768525
  -Hartree energ DENC   =       -26.55798475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635031
  PAW double counting   =        20.27778773      -20.32277355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14827393
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352251 eV

  energy without entropy =       -6.73352251  energy(sigma->0) =       -6.73352251


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1113: real time      0.1113
    MIXING:  cpu time      0.1134: real time      0.1134
    --------------------------------------------
      LOOP:  cpu time      0.3855: real time      0.3856

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2022123E-05  (-0.1236628E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.26042E-04    rms(broyden)= 0.26037E-04
  rms(prec ) = 0.94757E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8559
  2.8559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768525
  -Hartree energ DENC   =       -26.55796132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634601
  PAW double counting   =        20.27778099      -20.32276678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14829510
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352453 eV

  energy without entropy =       -6.73352453  energy(sigma->0) =       -6.73352453


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




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1116: real time      0.1116
    MIXING:  cpu time      0.1141: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time      0.3930: real time      0.3932

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9091100E-05  (-0.2044392E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.34554E-04    rms(broyden)= 0.34553E-04
  rms(prec ) = 0.52185E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5627
  0.9321  2.1932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768525
  -Hartree energ DENC   =       -26.55791138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633645
  PAW double counting   =        20.27794416      -20.32292993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834459
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353362 eV

  energy without entropy =       -6.73353362  energy(sigma->0) =       -6.73353362


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




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1605: real time      0.1606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5671251E-07  (-0.1584510E-09)
 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  =         9.84768525
  -Hartree energ DENC   =       -26.55790941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633614
  PAW double counting   =        20.27792787      -20.32291365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834631
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353368 eV

  energy without entropy =       -6.73353368  energy(sigma->0) =       -6.73353368


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




 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 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3943     alpha+bet : -0.0552

 val. band max:      -10.0741731541   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1751593979   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8990137562
 Fermi energy:        -9.9976326070

 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       0.2065      0.00000
      4       0.9307      0.00000
      5       0.9398      0.00000
      6       1.3450      0.00000
      7       1.3577      0.00000
      8       1.3894      0.00000
      9       1.8510      0.00000
     10       2.2474      0.00000
     11       2.2659      0.00000
     12       2.6835      0.00000
     13       2.7058      0.00000
     14       2.7373      0.00000
     15       2.8287      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   0.006  -0.005   0.002
 -4.033  -6.864   0.011  -0.009   0.003
  0.006   0.011  -0.332  -0.007   0.003
 -0.005  -0.009  -0.007  -0.335  -0.002
  0.002   0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.246   0.197  -0.067
 -0.406   0.059   0.036  -0.029   0.010
 -0.246   0.036   0.022  -0.017   0.006
  0.197  -0.029  -0.017   0.014  -0.005
 -0.067   0.010   0.006  -0.005   0.002


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


    CHARGE:  cpu time      0.1296: real time      0.1296
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1078: real time      0.1079
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1143: real time      0.1143
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.94844     7.78177     4.01436     2.85633    -8.37367    -2.28817
  Hartree     8.15767     9.45036     8.94983     0.37227    -1.09134    -0.29823
  E(xc)      -5.83713    -5.71584    -5.76281     0.03582    -0.10501    -0.02869
  Local     -15.52008   -22.95758   -20.07787    -2.16995     6.36139     1.73834
  n-local    -5.11026    -5.53982    -5.37348    -0.12687     0.37192     0.10164
  augment     0.25704     0.22932     0.24007    -0.00820     0.02406     0.00657
  Kinetic    19.91392    16.02687    17.53192    -1.14770     3.36473     0.91940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07753    -0.71519    -0.46823    -0.18830     0.55209     0.15085
  in kB      -0.12422    -1.14586    -0.75019    -0.30169     0.88454     0.24169
  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.    -0.122      -1.116      -0.694      -0.294       0.925       0.253

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.407E+01 -.149E+02 0.119E+02   0.468E+01 0.171E+02 -.137E+02   -.922E+00 -.338E+01 0.270E+01   0.287E-04 0.116E-03 -.754E-04
   0.407E+01 0.149E+02 -.119E+02   -.468E+01 -.171E+02 0.137E+02   0.922E+00 0.338E+01 -.270E+01   0.297E-04 0.106E-03 -.914E-04
 -----------------------------------------------------------------------------------------------
   -.766E-04 -.287E-03 0.222E-03   0.000E+00 0.000E+00 0.000E+00   -.670E-05 -.280E-04 0.198E-04   0.584E-04 0.222E-03 -.167E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08343      5.30532      4.75542        -0.307745     -1.125804      0.901785
      4.91657      4.69468      5.24458         0.307720      1.125710     -0.901710
 -----------------------------------------------------------------------------------
    total drift:                               -0.000025     -0.000093      0.000075


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353368 eV

  energy  without entropy=       -6.73353368  energy(sigma->0) =       -6.73353368
 d Force = 0.1524594E-05[-0.243E-03, 0.246E-03]  d Energy =-0.7509761E-06 0.228E-05
 d Force = 0.3413485E-05[ 0.373E-02,-0.372E-02]  d Ewald  = 0.3414673E-05-0.119E-08
 


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


    POTLOK:  cpu time      0.1486: real time      0.1487


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733534  see above
  kinetic energy EKIN   =         0.027449
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.53 K)
  nose potential ES     =        -0.003136
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
    WAVPRE:  cpu time      0.0705: real time      0.0706
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      2.0570: real time      2.0591


--------------------------------------- Ionic step       74  -------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0727
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1117: real time      0.1117
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4105: real time      0.4106

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2979684E-06  (-0.1580786E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.21403E-04    rms(broyden)= 0.21280E-04
  rms(prec ) = 0.39493E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768247
  -Hartree energ DENC   =       -26.55782776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633083
  PAW double counting   =        20.27916062      -20.32414633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842018
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353392 eV

  energy without entropy =       -6.73353392  energy(sigma->0) =       -6.73353392


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0422: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1605: real time      0.1606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5060581E-06  (-0.1057893E-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  =         9.84768247
  -Hartree energ DENC   =       -26.55784299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633233
  PAW double counting   =        20.27915963      -20.32414546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840684
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353442 eV

  energy without entropy =       -6.73353442  energy(sigma->0) =       -6.73353442


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




 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 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4008     alpha+bet : -0.0552

 val. band max:      -10.0742034195   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1795031770   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8947002425
 Fermi energy:        -9.9976985690

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1795      0.00000
      3       0.2073      0.00000
      4       0.9297      0.00000
      5       0.9372      0.00000
      6       1.3358      0.00000
      7       1.3596      0.00000
      8       1.3742      0.00000
      9       1.8405      0.00000
     10       2.2436      0.00000
     11       2.2521      0.00000
     12       2.6822      0.00000
     13       2.7030      0.00000
     14       2.7332      0.00000
     15       2.8220      0.00000
     16       2.8562      0.00000


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


 soft charge-density along one line, spin component            1
         0         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   0.006  -0.005   0.002
 -4.033  -6.864   0.011  -0.009   0.003
  0.006   0.011  -0.332  -0.008   0.002
 -0.005  -0.009  -0.008  -0.335  -0.002
  0.002   0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.242   0.202  -0.066
 -0.406   0.059   0.035  -0.029   0.010
 -0.242   0.035   0.021  -0.018   0.006
  0.202  -0.029  -0.018   0.015  -0.005
 -0.066   0.010   0.006  -0.005   0.002


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


    CHARGE:  cpu time      0.1289: real time      0.1289
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1076: real time      0.1076
    FORHAR:  cpu time      0.0157: real time      0.0158
    MIXING:  cpu time      0.1134: real time      0.1134
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.97324     7.44974     4.37118     2.76613    -8.45548    -2.31051
  Hartree     8.15438     9.40625     8.99726     0.36052    -1.10200    -0.30114
  E(xc)      -5.83744    -5.71997    -5.75836     0.03469    -0.10603    -0.02897
  Local     -15.50113   -22.70380   -20.35063    -2.10143     6.42354     1.75531
  n-local    -5.10916    -5.52516    -5.38924    -0.12286     0.37555     0.10263
  augment     0.25712     0.23025     0.23905    -0.00794     0.02430     0.00664
  Kinetic    19.92386    16.15955    17.38936    -1.11146     3.39761     0.92838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07587    -0.69339    -0.49163    -0.18236     0.55748     0.15233
  in kB      -0.12156    -1.11093    -0.78767    -0.29217     0.89319     0.24406
  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.    -0.119      -1.080      -0.734      -0.284       0.934       0.255

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.400E+01 -.147E+02 0.122E+02   0.461E+01 0.169E+02 -.141E+02   -.908E+00 -.332E+01 0.277E+01   -.119E-04 -.469E-04 0.214E-04
   0.400E+01 0.147E+02 -.122E+02   -.461E+01 -.169E+02 0.141E+02   0.908E+00 0.332E+01 -.277E+01   -.124E-04 -.357E-04 0.388E-04
 -----------------------------------------------------------------------------------------------
   0.315E-04 0.109E-03 -.850E-04   0.000E+00 0.000E+00 0.000E+00   0.354E-05 0.104E-04 -.664E-05   -.243E-04 -.826E-04 0.602E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08210      5.30046      4.74903        -0.302837     -1.107834      0.925301
      4.91790      4.69954      5.25097         0.302848      1.107870     -0.925333
 -----------------------------------------------------------------------------------
    total drift:                                0.000011      0.000037     -0.000031


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353442 eV

  energy  without entropy=       -6.73353442  energy(sigma->0) =       -6.73353442
 d Force = 0.1056164E-05[-0.243E-03, 0.245E-03]  d Energy = 0.7473140E-06 0.309E-06
 d Force = 0.2777164E-05[ 0.371E-02,-0.371E-02]  d Ewald  = 0.2778224E-05-0.106E-08
 


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


    POTLOK:  cpu time      0.1501: real time      0.1504


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733534  see above
  kinetic energy EKIN   =         0.027354
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.43 K)
  nose potential ES     =        -0.003046
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2775: real time      1.2792


--------------------------------------- Ionic step       75  -------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0736
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1112: real time      0.1112
    MIXING:  cpu time      0.1126: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time      0.4103: real time      0.4105

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3092419E-05  (-0.1395337E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.53394E-04    rms(broyden)= 0.53331E-04
  rms(prec ) = 0.84593E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768034
  -Hartree energ DENC   =       -26.55784017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633848
  PAW double counting   =        20.28031582      -20.32530198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840974
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353083 eV

  energy without entropy =       -6.73353083  energy(sigma->0) =       -6.73353083


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1605: real time      0.1606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9762665E-06  (-0.2646753E-07)
 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  =         9.84768034
  -Hartree energ DENC   =       -26.55780073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633106
  PAW double counting   =        20.28025591      -20.32524175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844305
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353180 eV

  energy without entropy =       -6.73353180  energy(sigma->0) =       -6.73353180


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




 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 -41.3370
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4058     alpha+bet : -0.0552

 val. band max:      -10.0742215270   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1843076666   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8899138604
 Fermi energy:        -9.9977570256

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1843      0.00000
      3       0.2073      0.00000
      4       0.9281      0.00000
      5       0.9366      0.00000
      6       1.3296      0.00000
      7       1.3526      0.00000
      8       1.3695      0.00000
      9       1.8323      0.00000
     10       2.2370      0.00000
     11       2.2467      0.00000
     12       2.6796      0.00000
     13       2.7010      0.00000
     14       2.7317      0.00000
     15       2.8143      0.00000
     16       2.8494      0.00000


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


 soft charge-density along one line, spin component            1
         0         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   0.005  -0.005   0.001
 -4.033  -6.864   0.011  -0.010   0.003
  0.005   0.011  -0.332  -0.008   0.002
 -0.005  -0.010  -0.008  -0.334  -0.002
  0.001   0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.238   0.207  -0.065
 -0.406   0.059   0.035  -0.030   0.009
 -0.238   0.035   0.020  -0.018   0.006
  0.207  -0.030  -0.018   0.015  -0.005
 -0.065   0.009   0.006  -0.005   0.002


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


    CHARGE:  cpu time      0.1317: real time      0.1318
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1077: real time      0.1077
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.99822     7.11544     4.73046     2.67530    -8.52319    -2.32898
  Hartree     8.15107     9.36183     9.04500     0.34868    -1.11082    -0.30355
  E(xc)      -5.83775    -5.72414    -5.75388     0.03355    -0.10688    -0.02920
  Local     -15.48204   -22.44826   -20.62527    -2.03243     6.47498     1.76934
  n-local    -5.10806    -5.51040    -5.40510    -0.11883     0.37856     0.10345
  augment     0.25720     0.23119     0.23802    -0.00768     0.02449     0.00669
  Kinetic    19.93384    16.29312    17.24582    -1.07496     3.42481     0.93580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07422    -0.67147    -0.51519    -0.17638     0.56195     0.15355
  in kB      -0.11891    -1.07581    -0.82543    -0.28259     0.90034     0.24601
  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.    -0.116      -1.043      -0.773      -0.274       0.942       0.257

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.394E+01 -.144E+02 0.125E+02   0.453E+01 0.166E+02 -.144E+02   -.893E+00 -.327E+01 0.284E+01   0.333E-04 0.106E-03 -.103E-03
   0.394E+01 0.144E+02 -.125E+02   -.453E+01 -.166E+02 0.144E+02   0.893E+00 0.327E+01 -.284E+01   0.307E-04 0.121E-03 -.703E-04
 -----------------------------------------------------------------------------------------------
   -.833E-04 -.298E-03 0.239E-03   0.000E+00 0.000E+00 0.000E+00   -.902E-05 -.300E-04 0.196E-04   0.640E-04 0.227E-03 -.173E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08074      5.29549      4.74277        -0.297860     -1.089545      0.948519
      4.91926      4.70451      5.25723         0.297832      1.089443     -0.948433
 -----------------------------------------------------------------------------------
    total drift:                               -0.000028     -0.000102      0.000085


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353180 eV

  energy  without entropy=       -6.73353180  energy(sigma->0) =       -6.73353180
 d Force = 0.5073352E-06[-0.243E-03, 0.244E-03]  d Energy =-0.2622210E-05 0.313E-05
 d Force = 0.2118496E-05[ 0.370E-02,-0.369E-02]  d Ewald  = 0.2129337E-05-0.108E-07
 


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


    POTLOK:  cpu time      0.1495: real time      0.1495


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733532  see above
  kinetic energy EKIN   =         0.027233
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.03 K)
  nose potential ES     =        -0.002931
  nose kinetic   EPS    =         0.000019
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709211 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
    WAVPRE:  cpu time      0.0707: real time      0.0707
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2804: real time      1.2821


--------------------------------------- Ionic step       76  -------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0729
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1127: real time      0.1127
    MIXING:  cpu time      0.1129: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time      0.4112: real time      0.4114

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3675806E-06  (-0.1221221E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.76360E-04    rms(broyden)= 0.76319E-04
  rms(prec ) = 0.10813E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767890
  -Hartree energ DENC   =       -26.55780936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633265
  PAW double counting   =        20.28138618      -20.32637197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843402
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353119 eV

  energy without entropy =       -6.73353119  energy(sigma->0) =       -6.73353119


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




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0422: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1604: real time      0.1605

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8287688E-06  (-0.4870930E-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  =         9.84767890
  -Hartree energ DENC   =       -26.55785520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633810
  PAW double counting   =        20.28141245      -20.32639845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839425
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353202 eV

  energy without entropy =       -6.73353202  energy(sigma->0) =       -6.73353202


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




 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 -41.3366
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4042     alpha+bet : -0.0552

 val. band max:      -10.0741971249   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1829562418   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8912408831
 Fermi energy:        -9.9977283399

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1830      0.00000
      3       0.2069      0.00000
      4       0.9286      0.00000
      5       0.9377      0.00000
      6       1.3325      0.00000
      7       1.3534      0.00000
      8       1.3713      0.00000
      9       1.8342      0.00000
     10       2.2396      0.00000
     11       2.2488      0.00000
     12       2.6795      0.00000
     13       2.7012      0.00000
     14       2.7336      0.00000
     15       2.8168      0.00000
     16       2.8501      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.005  -0.005   0.001
 -4.033  -6.864   0.011  -0.010   0.003
  0.005   0.011  -0.332  -0.008   0.002
 -0.005  -0.010  -0.008  -0.334  -0.002
  0.001   0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.234   0.212  -0.064
 -0.406   0.059   0.034  -0.031   0.009
 -0.234   0.034   0.020  -0.018   0.005
  0.212  -0.031  -0.018   0.016  -0.005
 -0.064   0.009   0.005  -0.005   0.001


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


    CHARGE:  cpu time      0.1321: real time      0.1321
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1083: real time      0.1083
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1133: real time      0.1134
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.02331     6.77957     5.09142     2.58403    -8.57676    -2.34358
  Hartree     8.14773     9.31721     9.09295     0.33679    -1.11780    -0.30545
  E(xc)      -5.83807    -5.72833    -5.74938     0.03240    -0.10755    -0.02939
  Local     -15.46285   -22.19153   -20.90116    -1.96310     6.51567     1.78044
  n-local    -5.10695    -5.49557    -5.42103    -0.11478     0.38094     0.10410
  augment     0.25728     0.23213     0.23697    -0.00743     0.02465     0.00672
  Kinetic    19.94386    16.42729    17.10163    -1.03829     3.44634     0.94167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07257    -0.64948    -0.53887    -0.17037     0.56548     0.15450
  in kB      -0.11626    -1.04059    -0.86336    -0.27297     0.90601     0.24754
  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.    -0.114      -1.006      -0.813      -0.264       0.948       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
 -----------------------------------------------------------------------------------------------
   -.387E+01 -.142E+02 0.128E+02   0.445E+01 0.163E+02 -.148E+02   -.877E+00 -.321E+01 0.291E+01   -.427E-04 -.164E-03 0.114E-03
   0.387E+01 0.142E+02 -.128E+02   -.445E+01 -.163E+02 0.148E+02   0.877E+00 0.321E+01 -.291E+01   -.415E-04 -.139E-03 0.134E-03
 -----------------------------------------------------------------------------------------------
   0.108E-03 0.402E-03 -.349E-03   0.000E+00 0.000E+00 0.000E+00   0.995E-05 0.381E-04 -.300E-04   -.842E-04 -.303E-03 0.248E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07935      5.29040      4.73662        -0.292732     -1.070678      0.971141
      4.92065      4.70960      5.26338         0.292766      1.070815     -0.971272
 -----------------------------------------------------------------------------------
    total drift:                                0.000033      0.000137     -0.000131


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353202 eV

  energy  without entropy=       -6.73353202  energy(sigma->0) =       -6.73353202
 d Force =-0.3085605E-06[-0.242E-03, 0.242E-03]  d Energy = 0.2200829E-06-0.529E-06
 d Force = 0.1443426E-05[ 0.368E-02,-0.368E-02]  d Ewald  = 0.1444211E-05-0.784E-09
 


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


    POTLOK:  cpu time      0.1482: real time      0.1482


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733532  see above
  kinetic energy EKIN   =         0.027089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.35 K)
  nose potential ES     =        -0.002793
  nose kinetic   EPS    =         0.000026
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709211 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2803: real time      1.2821


--------------------------------------- Ionic step       77  -------------------------------------------




--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0721: real time      0.0722
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1140: real time      0.1141
    MIXING:  cpu time      0.1131: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time      0.4124: real time      0.4126

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3829521E-05  (-0.1071445E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.77822E-04    rms(broyden)= 0.77774E-04
  rms(prec ) = 0.10094E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767814
  -Hartree energ DENC   =       -26.55788836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633573
  PAW double counting   =        20.28201866      -20.32700466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836095
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353502 eV

  energy without entropy =       -6.73353502  energy(sigma->0) =       -6.73353502


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




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1606: real time      0.1607

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1431577E-06  (-0.3057842E-08)
 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  =         9.84767814
  -Hartree energ DENC   =       -26.55785409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633041
  PAW double counting   =        20.28199920      -20.32698502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839023
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353517 eV

  energy without entropy =       -6.73353517  energy(sigma->0) =       -6.73353517


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




 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 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3928     alpha+bet : -0.0552

 val. band max:      -10.0741951156   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1728563787   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9013387369
 Fermi energy:        -9.9976597262

 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       0.2066      0.00000
      4       0.9320      0.00000
      5       0.9412      0.00000
      6       1.3490      0.00000
      7       1.3641      0.00000
      8       1.3843      0.00000
      9       1.8481      0.00000
     10       2.2566      0.00000
     11       2.2642      0.00000
     12       2.6827      0.00000
     13       2.7049      0.00000
     14       2.7404      0.00000
     15       2.8348      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   0.005  -0.005   0.001
 -4.033  -6.864   0.011  -0.010   0.003
  0.005   0.011  -0.333  -0.008   0.002
 -0.005  -0.010  -0.008  -0.334  -0.002
  0.001   0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.230   0.217  -0.063
 -0.406   0.059   0.033  -0.032   0.009
 -0.230   0.033   0.019  -0.018   0.005
  0.217  -0.032  -0.018   0.017  -0.005
 -0.063   0.009   0.005  -0.005   0.001


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


    CHARGE:  cpu time      0.1291: real time      0.1293
    FORLOC:  cpu time      0.0092: real time      0.0097
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1072: real time      0.1073
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1131: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.04848     6.44286     5.45330     2.49252    -8.61618    -2.35431
  Hartree     8.14438     9.27248     9.14101     0.32486    -1.12294    -0.30685
  E(xc)      -5.83837    -5.73252    -5.74486     0.03126    -0.10805    -0.02952
  Local     -15.44361   -21.93415   -21.17776    -1.89358     6.54562     1.78858
  n-local    -5.10583    -5.48069    -5.43700    -0.11071     0.38269     0.10457
  augment     0.25735     0.23307     0.23590    -0.00717     0.02476     0.00676
  Kinetic    19.95390    16.56177    16.95707    -1.00152     3.46218     0.94598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07092    -0.62744    -0.56260    -0.16434     0.56808     0.15521
  in kB      -0.11362    -1.00527    -0.90138    -0.26330     0.91016     0.24868
  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.    -0.111      -0.970      -0.853      -0.254       0.952       0.260

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.380E+01 -.139E+02 0.131E+02   0.437E+01 0.160E+02 -.151E+02   -.862E+00 -.315E+01 0.298E+01   0.389E-04 0.145E-03 -.135E-03
   0.380E+01 0.139E+02 -.131E+02   -.437E+01 -.160E+02 0.151E+02   0.862E+00 0.315E+01 -.298E+01   0.381E-04 0.147E-03 -.124E-03
 -----------------------------------------------------------------------------------------------
   -.957E-04 -.391E-03 0.379E-03   0.000E+00 0.000E+00 0.000E+00   -.617E-05 -.337E-04 0.360E-04   0.769E-04 0.293E-03 -.259E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07793      5.28522      4.73060        -0.287561     -1.051711      0.993499
      4.92207      4.71478      5.26940         0.287536      1.051579     -0.993343
 -----------------------------------------------------------------------------------
    total drift:                               -0.000025     -0.000132      0.000156


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353517 eV

  energy  without entropy=       -6.73353517  energy(sigma->0) =       -6.73353517
 d Force =-0.6426216E-06[-0.241E-03, 0.240E-03]  d Energy = 0.3143910E-05-0.379E-05
 d Force = 0.7579389E-06[ 0.366E-02,-0.366E-02]  d Ewald  = 0.7585793E-06-0.640E-09
 


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


    POTLOK:  cpu time      0.1491: real time      0.1492


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733535  see above
  kinetic energy EKIN   =         0.026923
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.42 K)
  nose potential ES     =        -0.002635
  nose kinetic   EPS    =         0.000033
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
    WAVPRE:  cpu time      0.0702: real time      0.0703
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2779: real time      1.2802


--------------------------------------- Ionic step       78  -------------------------------------------




--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0734
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1106: real time      0.1106
    MIXING:  cpu time      0.1124: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time      0.4094: real time      0.4095

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2180057E-05  (-0.9317936E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.57764E-04    rms(broyden)= 0.57687E-04
  rms(prec ) = 0.81474E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767807
  -Hartree energ DENC   =       -26.55788079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633077
  PAW double counting   =        20.28246415      -20.32744988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836160
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353284 eV

  energy without entropy =       -6.73353284  energy(sigma->0) =       -6.73353284


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




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0421: real time      0.0421
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1603: real time      0.1604

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4597016E-06  (-0.3271538E-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  =         9.84767807
  -Hartree energ DENC   =       -26.55789437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633305
  PAW double counting   =        20.28247401      -20.32745984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835066
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353330 eV

  energy without entropy =       -6.73353330  energy(sigma->0) =       -6.73353330


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




 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 -41.3366
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3940     alpha+bet : -0.0552

 val. band max:      -10.0741753308   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1748997780   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8992755527
 Fermi energy:        -9.9976286095

 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       0.2066      0.00000
      4       0.9305      0.00000
      5       0.9404      0.00000
      6       1.3426      0.00000
      7       1.3589      0.00000
      8       1.3911      0.00000
      9       1.8480      0.00000
     10       2.2525      0.00000
     11       2.2671      0.00000
     12       2.6836      0.00000
     13       2.7052      0.00000
     14       2.7389      0.00000
     15       2.8262      0.00000
     16       2.8633      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.005  -0.005   0.001
 -4.033  -6.864   0.010  -0.010   0.003
  0.005   0.010  -0.333  -0.008   0.002
 -0.005  -0.010  -0.008  -0.333  -0.002
  0.001   0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.225   0.222  -0.062
 -0.406   0.059   0.033  -0.032   0.009
 -0.225   0.033   0.018  -0.018   0.005
  0.222  -0.032  -0.018   0.018  -0.005
 -0.062   0.009   0.005  -0.005   0.001


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


    CHARGE:  cpu time      0.1298: real time      0.1298
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1176: real time      0.1176
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1136: real time      0.1137
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.07367     6.10599     5.81535     2.40096    -8.64152    -2.36116
  Hartree     8.14103     9.22773     9.18910     0.31293    -1.12624    -0.30774
  E(xc)      -5.83869    -5.73673    -5.74035     0.03011    -0.10836    -0.02961
  Local     -15.42436   -21.67666   -21.45449    -1.82402     6.56487     1.79378
  n-local    -5.10471    -5.46582    -5.45299    -0.10665     0.38381     0.10488
  augment     0.25743     0.23403     0.23486    -0.00690     0.02483     0.00678
  Kinetic    19.96395    16.69630    16.81246    -0.96473     3.47236     0.94873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06927    -0.60542    -0.58631    -0.15829     0.56974     0.15566
  in kB      -0.11098    -0.96999    -0.93937    -0.25362     0.91283     0.24940
  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.    -0.108      -0.933      -0.893      -0.243       0.954       0.261

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.373E+01 -.136E+02 0.134E+02   0.429E+01 0.157E+02 -.155E+02   -.846E+00 -.309E+01 0.304E+01   -.277E-04 -.996E-04 0.116E-03
   0.373E+01 0.136E+02 -.134E+02   -.429E+01 -.157E+02 0.155E+02   0.846E+00 0.310E+01 -.304E+01   -.280E-04 -.115E-03 0.101E-03
 -----------------------------------------------------------------------------------------------
   0.791E-04 0.294E-03 -.292E-03   0.000E+00 0.000E+00 0.000E+00   0.667E-05 0.266E-04 -.269E-04   -.557E-04 -.215E-03 0.217E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07649      5.27993      4.72471        -0.282214     -1.032124      1.015071
      4.92351      4.72007      5.27529         0.282244      1.032231     -1.015173
 -----------------------------------------------------------------------------------
    total drift:                                0.000030      0.000106     -0.000102


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353330 eV

  energy  without entropy=       -6.73353330  energy(sigma->0) =       -6.73353330
 d Force =-0.2898858E-06[-0.239E-03, 0.238E-03]  d Energy =-0.1863513E-05 0.157E-05
 d Force = 0.6770483E-07[ 0.363E-02,-0.363E-02]  d Ewald  = 0.6820532E-07-0.500E-09
 


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


    POTLOK:  cpu time      0.1491: real time      0.1491


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733533  see above
  kinetic energy EKIN   =         0.026740
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.30 K)
  nose potential ES     =        -0.002460
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2865: real time      1.2881


--------------------------------------- Ionic step       79  -------------------------------------------




--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0730
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1116: real time      0.1116
    MIXING:  cpu time      0.1127: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time      0.4105: real time      0.4107

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3829297E-05  (-0.1092486E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.49662E-04    rms(broyden)= 0.49585E-04
  rms(prec ) = 0.90920E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767869
  -Hartree energ DENC   =       -26.55794532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634188
  PAW double counting   =        20.28251710      -20.32750303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14830476
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352901 eV

  energy without entropy =       -6.73352901  energy(sigma->0) =       -6.73352901


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




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1141: real time      0.1141
    MIXING:  cpu time      0.1138: real time      0.1138
    --------------------------------------------
      LOOP:  cpu time      0.3890: real time      0.3892

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1114348E-05  (-0.1210462E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.30073E-04    rms(broyden)= 0.30067E-04
  rms(prec ) = 0.68960E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2189
  2.2189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767869
  -Hartree energ DENC   =       -26.55793974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634079
  PAW double counting   =        20.28252350      -20.32750944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14831035
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353013 eV

  energy without entropy =       -6.73353013  energy(sigma->0) =       -6.73353013


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




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1109: real time      0.1109
    MIXING:  cpu time      0.1138: real time      0.1138
    --------------------------------------------
      LOOP:  cpu time      0.3920: real time      0.3921

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2401913E-05  (-0.3132740E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.15044E-04    rms(broyden)= 0.15043E-04
  rms(prec ) = 0.45054E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4665
  1.3819  1.5510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767869
  -Hartree energ DENC   =       -26.55791475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633674
  PAW double counting   =        20.28252827      -20.32751412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14833379
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353253 eV

  energy without entropy =       -6.73353253  energy(sigma->0) =       -6.73353253


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




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1608: real time      0.1609

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9834798E-06  (-0.6644001E-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  =         9.84767869
  -Hartree energ DENC   =       -26.55790708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633566
  PAW double counting   =        20.28253399      -20.32751986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834134
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353351 eV

  energy without entropy =       -6.73353351  energy(sigma->0) =       -6.73353351


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




 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):  -0.3953     alpha+bet : -0.0552

 val. band max:      -10.0741706705   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1760111726   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8981594979
 Fermi energy:        -9.9976293613

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1760      0.00000
      3       0.2069      0.00000
      4       0.9301      0.00000
      5       0.9394      0.00000
      6       1.3408      0.00000
      7       1.3577      0.00000
      8       1.3900      0.00000
      9       1.8467      0.00000
     10       2.2506      0.00000
     11       2.2655      0.00000
     12       2.6838      0.00000
     13       2.7046      0.00000
     14       2.7371      0.00000
     15       2.8247      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   0.005  -0.005   0.001
 -4.033  -6.864   0.010  -0.011   0.003
  0.005   0.010  -0.333  -0.008   0.002
 -0.005  -0.011  -0.008  -0.333  -0.002
  0.001   0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.221   0.226  -0.060
 -0.406   0.059   0.032  -0.033   0.009
 -0.221   0.032   0.018  -0.018   0.005
  0.226  -0.033  -0.018   0.018  -0.005
 -0.060   0.009   0.005  -0.005   0.001


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


    CHARGE:  cpu time      0.1303: real time      0.1303
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0193
    STRESS:  cpu time      0.1074: real time      0.1074
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1147: real time      0.1147
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.09882     5.76961     6.17689     2.30951    -8.65286    -2.36417
  Hartree     8.13769     9.18304     9.23713     0.30101    -1.12772    -0.30813
  E(xc)      -5.83901    -5.74093    -5.73585     0.02896    -0.10851    -0.02965
  Local     -15.40513   -21.41954   -21.73084    -1.75455     6.57348     1.79607
  n-local    -5.10360    -5.45097    -5.46895    -0.10258     0.38432     0.10501
  augment     0.25751     0.23499     0.23383    -0.00663     0.02486     0.00679
  Kinetic    19.97400    16.83068    16.66803    -0.92798     3.47692     0.94995
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06761    -0.58337    -0.61002    -0.15226     0.57049     0.15587
  in kB      -0.10833    -0.93466    -0.97735    -0.24394     0.91402     0.24973
  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.    -0.105      -0.896      -0.933      -0.233       0.955       0.261

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.366E+01 -.134E+02 0.137E+02   0.421E+01 0.154E+02 -.158E+02   -.830E+00 -.304E+01 0.311E+01   0.232E-05 0.161E-04 0.784E-06
   0.366E+01 0.134E+02 -.137E+02   -.421E+01 -.154E+02 0.158E+02   0.830E+00 0.304E+01 -.311E+01   0.281E-05 0.265E-05 -.206E-04
 -----------------------------------------------------------------------------------------------
   -.367E-05 -.149E-04 0.176E-04   0.000E+00 0.000E+00 0.000E+00   -.460E-06 -.220E-05 0.264E-05   0.514E-05 0.188E-04 -.198E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07501      5.27456      4.71895        -0.276799     -1.012387      1.036314
      4.92499      4.72544      5.28105         0.276800      1.012389     -1.036314
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353351 eV

  energy  without entropy=       -6.73353351  energy(sigma->0) =       -6.73353351
 d Force = 0.4929650E-06[-0.236E-03, 0.237E-03]  d Energy = 0.2107413E-06 0.282E-06
 d Force =-0.6217516E-06[ 0.361E-02,-0.361E-02]  d Ewald  =-0.6213964E-06-0.355E-09
 


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


    POTLOK:  cpu time      0.1488: real time      0.1488


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733534  see above
  kinetic energy EKIN   =         0.026544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.03 K)
  nose potential ES     =        -0.002269
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      2.0605: real time      2.0624


--------------------------------------- Ionic step       80  -------------------------------------------




--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0728
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.1129: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time      0.4104: real time      0.4106

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5167732E-05  (-0.1916177E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.30482E-04    rms(broyden)= 0.30410E-04
  rms(prec ) = 0.85041E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768000
  -Hartree energ DENC   =       -26.55777608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633575
  PAW double counting   =        20.28228454      -20.32727032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846768
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352736 eV

  energy without entropy =       -6.73352736  energy(sigma->0) =       -6.73352736


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




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1109: real time      0.1110
    MIXING:  cpu time      0.1139: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time      0.3859: real time      0.3860

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1557912E-05  (-0.1858020E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.21862E-04    rms(broyden)= 0.21857E-04
  rms(prec ) = 0.72532E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3997
  2.3997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768000
  -Hartree energ DENC   =       -26.55779971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633677
  PAW double counting   =        20.28229866      -20.32728456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844651
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352892 eV

  energy without entropy =       -6.73352892  energy(sigma->0) =       -6.73352892


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




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1108: real time      0.1108
    MIXING:  cpu time      0.1144: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time      0.3927: real time      0.3928

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5204087E-05  (-0.7093448E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.18939E-04    rms(broyden)= 0.18939E-04
  rms(prec ) = 0.42704E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5770
  1.3019  1.8521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768000
  -Hartree energ DENC   =       -26.55784977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633570
  PAW double counting   =        20.28228290      -20.32726898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840040
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353412 eV

  energy without entropy =       -6.73353412  energy(sigma->0) =       -6.73353412


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




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0490: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1130: real time      0.1131
    MIXING:  cpu time      0.1152: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time      0.3955: real time      0.3956

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1375498E-05  (-0.1040114E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.86374E-05    rms(broyden)= 0.86373E-05
  rms(prec ) = 0.27744E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2669
  6.7662  1.0916  1.9429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768000
  -Hartree energ DENC   =       -26.55785394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633399
  PAW double counting   =        20.28226303      -20.32724905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839596
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353550 eV

  energy without entropy =       -6.73353550  energy(sigma->0) =       -6.73353550


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




--------------------------------------- Iteration     80(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.1161: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time      0.3955: real time      0.3956

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2413043E-05  (-0.9420916E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.20880E-05    rms(broyden)= 0.20877E-05
  rms(prec ) = 0.27086E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3378
  8.5780  0.9986  1.8873  1.8873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768000
  -Hartree energ DENC   =       -26.55787180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633160
  PAW double counting   =        20.28222968      -20.32721562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837819
  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     80(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0547
    SETDIJ:  cpu time      0.0637: real time      0.0638
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1676: real time      0.1677

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1151795E-07  (-0.2782130E-10)
 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  =         9.84768000
  -Hartree energ DENC   =       -26.55787155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633153
  PAW double counting   =        20.28223444      -20.32722037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837839
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353792 eV

  energy without entropy =       -6.73353792  energy(sigma->0) =       -6.73353792


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




 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):  -0.3833     alpha+bet : -0.0552

 val. band max:      -10.0741891943   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1652394186   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9089497758
 Fermi energy:        -9.9976027958

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1652      0.00000
      3       0.2069      0.00000
      4       0.9339      0.00000
      5       0.9423      0.00000
      6       1.3622      0.00000
      7       1.3713      0.00000
      8       1.3970      0.00000
      9       1.8643      0.00000
     10       2.2691      0.00000
     11       2.2775      0.00000
     12       2.6875      0.00000
     13       2.7073      0.00000
     14       2.7426      0.00000
     15       2.8573      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   0.005  -0.005   0.001
 -4.033  -6.864   0.010  -0.011   0.003
  0.005   0.010  -0.334  -0.008   0.002
 -0.005  -0.011  -0.008  -0.333  -0.002
  0.001   0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.217   0.231  -0.059
 -0.406   0.059   0.032  -0.034   0.009
 -0.217   0.032   0.017  -0.018   0.005
  0.231  -0.034  -0.018   0.019  -0.005
 -0.059   0.009   0.005  -0.005   0.001


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


    CHARGE:  cpu time      0.1322: real time      0.1322
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1078: real time      0.1079
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1164: real time      0.1164
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.12390     5.43433     6.53725     2.21836    -8.65034    -2.36338
  Hartree     8.13436     9.13849     9.28502     0.28913    -1.12739    -0.30803
  E(xc)      -5.83932    -5.74510    -5.73135     0.02782    -0.10847    -0.02964
  Local     -15.38595   -21.16326   -22.00630    -1.68530     6.57157     1.79546
  n-local    -5.10249    -5.43617    -5.48486    -0.09854     0.38421     0.10498
  augment     0.25759     0.23596     0.23281    -0.00636     0.02486     0.00680
  Kinetic    19.98403    16.96465    16.52405    -0.89135     3.47591     0.94963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06594    -0.56135    -0.63364    -0.14624     0.57033     0.15582
  in kB      -0.10565    -0.89939    -1.01521    -0.23431     0.91376     0.24965
  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.    -0.103      -0.860      -0.973      -0.223       0.955       0.261

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.358E+01 -.131E+02 0.140E+02   0.413E+01 0.151E+02 -.161E+02   -.813E+00 -.298E+01 0.317E+01   0.690E-06 0.288E-05 -.295E-05
   0.358E+01 0.131E+02 -.140E+02   -.413E+01 -.151E+02 0.161E+02   0.813E+00 0.298E+01 -.317E+01   0.112E-05 0.439E-05 -.416E-05
 -----------------------------------------------------------------------------------------------
   -.247E-05 -.815E-05 0.879E-05   0.000E+00 0.000E+00 0.000E+00   -.203E-06 -.414E-06 0.713E-06   0.181E-05 0.727E-05 -.711E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07352      5.26909      4.71332        -0.271258     -0.992247      1.057025
      4.92648      4.73091      5.28668         0.271257      0.992245     -1.057022
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353792 eV

  energy  without entropy=       -6.73353792  energy(sigma->0) =       -6.73353792
 d Force = 0.1286672E-05[-0.234E-03, 0.236E-03]  d Energy = 0.4410847E-05-0.312E-05
 d Force =-0.1305237E-05[ 0.358E-02,-0.358E-02]  d Ewald  =-0.1305024E-05-0.214E-09
 


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


    POTLOK:  cpu time      0.1487: real time      0.1488


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733538  see above
  kinetic energy EKIN   =         0.026339
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.65 K)
  nose potential ES     =        -0.002067
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      2.8595: real time      2.8620


--------------------------------------- Ionic step       81  -------------------------------------------




--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0723: real time      0.0724
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1141: real time      0.1142
    MIXING:  cpu time      0.1130: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time      0.4122: real time      0.4124

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1037844E-06  (-0.1047638E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.10463E-04    rms(broyden)= 0.10246E-04
  rms(prec ) = 0.24713E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768197
  -Hartree energ DENC   =       -26.55790312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633434
  PAW double counting   =        20.28155478      -20.32654084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835137
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353781 eV

  energy without entropy =       -6.73353781  energy(sigma->0) =       -6.73353781


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




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1605: real time      0.1606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2305694E-06  (-0.1230412E-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  =         9.84768197
  -Hartree energ DENC   =       -26.55789801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633373
  PAW double counting   =        20.28155522      -20.32654121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835617
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353804 eV

  energy without entropy =       -6.73353804  energy(sigma->0) =       -6.73353804


--------------------------------------------------------------------------------------------------------




 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):  -0.3904     alpha+bet : -0.0552

 val. band max:      -10.0741780855   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1713898327   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9027882528
 Fermi energy:        -9.9976015444

 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       0.2070      0.00000
      4       0.9319      0.00000
      5       0.9408      0.00000
      6       1.3460      0.00000
      7       1.3648      0.00000
      8       1.3945      0.00000
      9       1.8522      0.00000
     10       2.2584      0.00000
     11       2.2716      0.00000
     12       2.6863      0.00000
     13       2.7060      0.00000
     14       2.7403      0.00000
     15       2.8314      0.00000
     16       2.8683      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.005  -0.005   0.001
 -4.033  -6.864   0.010  -0.011   0.003
  0.005   0.010  -0.334  -0.008   0.002
 -0.005  -0.011  -0.008  -0.332  -0.002
  0.001   0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.212   0.235  -0.058
 -0.406   0.059   0.031  -0.034   0.008
 -0.212   0.031   0.016  -0.018   0.004
  0.235  -0.034  -0.018   0.020  -0.005
 -0.058   0.008   0.004  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1299: real time      0.1299
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1079: real time      0.1079
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.14886     5.10076     6.89578     2.12765    -8.63413    -2.35883
  Hartree     8.13104     9.09418     9.33264     0.27731    -1.12528    -0.30744
  E(xc)      -5.83963    -5.74926    -5.72689     0.02668    -0.10827    -0.02958
  Local     -15.36687   -20.90829   -22.28035    -1.61639     6.55925     1.79200
  n-local    -5.10138    -5.42144    -5.50070    -0.09451     0.38349     0.10477
  augment     0.25766     0.23694     0.23180    -0.00611     0.02481     0.00678
  Kinetic    19.99399    17.09788    16.38084    -0.85491     3.46939     0.94780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06431    -0.53950    -0.65712    -0.14027     0.56926     0.15551
  in kB      -0.10303    -0.86437    -1.05282    -0.22474     0.91205     0.24916
  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.    -0.100      -0.823      -1.013      -0.214       0.953       0.260

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.351E+01 -.129E+02 0.142E+02   0.404E+01 0.148E+02 -.164E+02   -.796E+00 -.291E+01 0.323E+01   0.140E-05 0.118E-04 -.183E-05
   0.351E+01 0.129E+02 -.142E+02   -.404E+01 -.148E+02 0.164E+02   0.796E+00 0.291E+01 -.323E+01   0.231E-05 0.648E-05 -.148E-04
 -----------------------------------------------------------------------------------------------
   -.568E-05 -.246E-04 0.236E-04   0.000E+00 0.000E+00 0.000E+00   -.193E-06 -.209E-05 0.190E-05   0.371E-05 0.183E-04 -.166E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07200      5.26354      4.70783        -0.265615     -0.971751      1.077266
      4.92800      4.73646      5.29217         0.265613      0.971742     -1.077257
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000008      0.000009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353804 eV

  energy  without entropy=       -6.73353804  energy(sigma->0) =       -6.73353804
 d Force = 0.1399559E-05[-0.232E-03, 0.235E-03]  d Energy = 0.1152671E-06 0.128E-05
 d Force =-0.1977921E-05[ 0.355E-02,-0.355E-02]  d Ewald  =-0.1977842E-05-0.790E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1493


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733538  see above
  kinetic energy EKIN   =         0.026128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.20 K)
  nose potential ES     =        -0.001858
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2802: real time      1.2821


--------------------------------------- Ionic step       82  -------------------------------------------




--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0737
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1111: real time      0.1112
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4108: real time      0.4110

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3372596E-06  (-0.1149446E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.24153E-04    rms(broyden)= 0.24039E-04
  rms(prec ) = 0.36979E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768461
  -Hartree energ DENC   =       -26.55789449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633292
  PAW double counting   =        20.28061154      -20.32559702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836214
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353815 eV

  energy without entropy =       -6.73353815  energy(sigma->0) =       -6.73353815


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0638: real time      0.0639
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1605: real time      0.1607

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3535231E-06  (-0.9742710E-08)
 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  =         9.84768461
  -Hartree energ DENC   =       -26.55789836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633360
  PAW double counting   =        20.28061774      -20.32560339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835913
  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 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3925     alpha+bet : -0.0552

 val. band max:      -10.0741795662   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1733242686   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9008552976
 Fermi energy:        -9.9976160757

 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       0.2071      0.00000
      4       0.9312      0.00000
      5       0.9396      0.00000
      6       1.3436      0.00000
      7       1.3619      0.00000
      8       1.3930      0.00000
      9       1.8485      0.00000
     10       2.2569      0.00000
     11       2.2693      0.00000
     12       2.6851      0.00000
     13       2.7051      0.00000
     14       2.7386      0.00000
     15       2.8288      0.00000
     16       2.8661      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.005  -0.006   0.001
 -4.033  -6.864   0.010  -0.011   0.003
  0.005   0.010  -0.334  -0.008   0.002
 -0.006  -0.011  -0.008  -0.332  -0.002
  0.001   0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.208   0.240  -0.057
 -0.406   0.059   0.030  -0.035   0.008
 -0.208   0.030   0.015  -0.018   0.004
  0.240  -0.035  -0.018   0.021  -0.005
 -0.057   0.008   0.004  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1298: real time      0.1298
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1079: real time      0.1079
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.17365     4.76943     7.25190     2.03756    -8.60440    -2.35057
  Hartree     8.12775     9.05016     9.37996     0.26557    -1.12141    -0.30636
  E(xc)      -5.83994    -5.75340    -5.72244     0.02555    -0.10790    -0.02947
  Local     -15.34792   -20.65503   -22.55257    -1.54794     6.53667     1.78573
  n-local    -5.10029    -5.40682    -5.51642    -0.09051     0.38217     0.10441
  augment     0.25774     0.23790     0.23080    -0.00586     0.02472     0.00674
  Kinetic    20.00391    17.23026    16.23857    -0.81870     3.45745     0.94448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06266    -0.51774    -0.68046    -0.13433     0.56729     0.15496
  in kB      -0.10039    -0.82952    -1.09022    -0.21523     0.90890     0.24827
  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.    -0.097      -0.787      -1.052      -0.204       0.949       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
 -----------------------------------------------------------------------------------------------
   -.344E+01 -.126E+02 0.145E+02   0.395E+01 0.145E+02 -.167E+02   -.779E+00 -.285E+01 0.329E+01   -.404E-05 -.173E-04 0.281E-04
   0.344E+01 0.126E+02 -.145E+02   -.395E+01 -.145E+02 0.167E+02   0.779E+00 0.285E+01 -.329E+01   -.552E-05 -.316E-04 0.196E-04
 -----------------------------------------------------------------------------------------------
   0.143E-04 0.640E-04 -.724E-04   0.000E+00 0.000E+00 0.000E+00   0.377E-09 0.401E-05 -.622E-05   -.956E-05 -.489E-04 0.477E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07045      5.25790      4.70247        -0.259893     -0.950930      1.097015
      4.92955      4.74210      5.29753         0.259898      0.950949     -1.097046
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000019     -0.000031


--------------------------------------------------------------------------------------------------------



  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 = 0.8220231E-06[-0.231E-03, 0.233E-03]  d Energy = 0.4602133E-06 0.362E-06
 d Force =-0.2635345E-05[ 0.352E-02,-0.353E-02]  d Ewald  =-0.2635398E-05 0.532E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1490


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733538  see above
  kinetic energy EKIN   =         0.025913
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.70 K)
  nose potential ES     =        -0.001643
  nose kinetic   EPS    =         0.000055
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2782: real time      1.2799


--------------------------------------- Ionic step       83  -------------------------------------------




--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0728
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1120: real time      0.1120
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4106: real time      0.4108

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1974528E-06  (-0.1113424E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.29367E-04    rms(broyden)= 0.29298E-04
  rms(prec ) = 0.42087E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768789
  -Hartree energ DENC   =       -26.55794150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633977
  PAW double counting   =        20.27946052      -20.32444681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14832465
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353834 eV

  energy without entropy =       -6.73353834  energy(sigma->0) =       -6.73353834


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0546
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1607: real time      0.1608

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3022695E-06  (-0.1074714E-08)
 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  =         9.84768789
  -Hartree energ DENC   =       -26.55791123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633547
  PAW double counting   =        20.27941104      -20.32439710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835115
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353865 eV

  energy without entropy =       -6.73353865  energy(sigma->0) =       -6.73353865


--------------------------------------------------------------------------------------------------------




 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 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3923     alpha+bet : -0.0552

 val. band max:      -10.0741755729   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1729944229   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9011811500
 Fermi energy:        -9.9976054997

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1730      0.00000
      3       0.2072      0.00000
      4       0.9313      0.00000
      5       0.9398      0.00000
      6       1.3428      0.00000
      7       1.3634      0.00000
      8       1.3930      0.00000
      9       1.8479      0.00000
     10       2.2574      0.00000
     11       2.2692      0.00000
     12       2.6857      0.00000
     13       2.7049      0.00000
     14       2.7391      0.00000
     15       2.8284      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   0.005  -0.006   0.001
 -4.033  -6.864   0.009  -0.011   0.003
  0.005   0.009  -0.335  -0.008   0.002
 -0.006  -0.011  -0.008  -0.332  -0.002
  0.001   0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.203   0.244  -0.056
 -0.406   0.059   0.030  -0.036   0.008
 -0.203   0.030   0.015  -0.018   0.004
  0.244  -0.036  -0.018   0.021  -0.005
 -0.056   0.008   0.004  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1321: real time      0.1321
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1084: real time      0.1084
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1133: real time      0.1133
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.19824     4.44088     7.60505     1.94821    -8.56139    -2.33866
  Hartree     8.12448     9.00651     9.42687     0.25392    -1.11580    -0.30481
  E(xc)      -5.84025    -5.75748    -5.71805     0.02443    -0.10736    -0.02933
  Local     -15.32913   -20.40390   -22.82249    -1.48007     6.50399     1.77668
  n-local    -5.09920    -5.39231    -5.53202    -0.08654     0.38026     0.10388
  augment     0.25782     0.23887     0.22982    -0.00560     0.02460     0.00671
  Kinetic    20.01372    17.36149    16.09750    -0.78281     3.44016     0.93970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06104    -0.49621    -0.70358    -0.12844     0.56446     0.15417
  in kB      -0.09780    -0.79501    -1.12726    -0.20579     0.90437     0.24701
  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.    -0.095      -0.752      -1.091      -0.194       0.944       0.258

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.336E+01 -.123E+02 0.148E+02   0.387E+01 0.142E+02 -.170E+02   -.762E+00 -.279E+01 0.335E+01   0.899E-05 0.433E-04 -.351E-04
   0.336E+01 0.123E+02 -.148E+02   -.387E+01 -.142E+02 0.170E+02   0.762E+00 0.279E+01 -.335E+01   0.104E-04 0.395E-04 -.553E-04
 -----------------------------------------------------------------------------------------------
   -.282E-04 -.111E-03 0.127E-03   0.000E+00 0.000E+00 0.000E+00   -.183E-05 -.944E-05 0.117E-04   0.194E-04 0.828E-04 -.905E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06889      5.25219      4.69726        -0.254117     -0.929867      1.116298
      4.93111      4.74781      5.30274         0.254107      0.929829     -1.116249
 -----------------------------------------------------------------------------------
    total drift:                               -0.000011     -0.000038      0.000048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353865 eV

  energy  without entropy=       -6.73353865  energy(sigma->0) =       -6.73353865
 d Force = 0.1058782E-06[-0.230E-03, 0.230E-03]  d Energy = 0.1461992E-06-0.403E-07
 d Force =-0.3273589E-05[ 0.349E-02,-0.350E-02]  d Ewald  =-0.3283691E-05 0.101E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1503


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733539  see above
  kinetic energy EKIN   =         0.025698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.21 K)
  nose potential ES     =        -0.001428
  nose kinetic   EPS    =         0.000054
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2824: real time      1.2842


--------------------------------------- Ionic step       84  -------------------------------------------




--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0723: real time      0.0723
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1135: real time      0.1135
    MIXING:  cpu time      0.1132: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time      0.4121: real time      0.4122

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1204761E-05  (-0.1184307E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.27809E-04    rms(broyden)= 0.27719E-04
  rms(prec ) = 0.36269E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769178
  -Hartree energ DENC   =       -26.55784804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632764
  PAW double counting   =        20.27795720      -20.32294292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841163
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353955 eV

  energy without entropy =       -6.73353955  energy(sigma->0) =       -6.73353955


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1673: real time      0.1674

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4501535E-07  (-0.7911538E-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  =         9.84769178
  -Hartree energ DENC   =       -26.55787641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633182
  PAW double counting   =        20.27801658      -20.32300248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838732
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353959 eV

  energy without entropy =       -6.73353959  energy(sigma->0) =       -6.73353959


--------------------------------------------------------------------------------------------------------




 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 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3870     alpha+bet : -0.0552

 val. band max:      -10.0741936607   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1679511121   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9062425486
 Fermi energy:        -9.9975856640

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1680      0.00000
      3       0.2072      0.00000
      4       0.9333      0.00000
      5       0.9415      0.00000
      6       1.3506      0.00000
      7       1.3724      0.00000
      8       1.3941      0.00000
      9       1.8557      0.00000
     10       2.2641      0.00000
     11       2.2741      0.00000
     12       2.6877      0.00000
     13       2.7053      0.00000
     14       2.7421      0.00000
     15       2.8400      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   0.005  -0.006   0.001
 -4.033  -6.864   0.009  -0.012   0.003
  0.005   0.009  -0.335  -0.008   0.002
 -0.006  -0.012  -0.008  -0.331  -0.002
  0.001   0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.198   0.248  -0.054
 -0.406   0.059   0.029  -0.036   0.008
 -0.198   0.029   0.014  -0.018   0.004
  0.248  -0.036  -0.018   0.022  -0.005
 -0.054   0.008   0.004  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1292: real time      0.1292
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0193
    STRESS:  cpu time      0.1077: real time      0.1077
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.22258     4.11558     7.95469     1.85975    -8.50532    -2.32318
  Hartree     8.12125     8.96330     9.47333     0.24239    -1.10849    -0.30279
  E(xc)      -5.84055    -5.76154    -5.71368     0.02332    -0.10666    -0.02913
  Local     -15.31052   -20.15526   -23.08976    -1.41287     6.46140     1.76492
  n-local    -5.09812    -5.37795    -5.54746    -0.08261     0.37777     0.10319
  augment     0.25790     0.23980     0.22884    -0.00534     0.02444     0.00667
  Kinetic    20.02346    17.49146    15.95782    -0.74726     3.41764     0.93348
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05941    -0.47486    -0.72647    -0.12261     0.56078     0.15316
  in kB      -0.09518    -0.76081    -1.16394    -0.19644     0.89847     0.24539
  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.    -0.092      -0.716      -1.130      -0.184       0.937       0.256

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.328E+01 -.120E+02 0.150E+02   0.378E+01 0.138E+02 -.173E+02   -.744E+00 -.272E+01 0.340E+01   -.125E-04 -.462E-04 0.546E-04
   0.328E+01 0.120E+02 -.150E+02   -.378E+01 -.138E+02 0.173E+02   0.744E+00 0.272E+01 -.340E+01   -.121E-04 -.479E-04 0.552E-04
 -----------------------------------------------------------------------------------------------
   0.339E-04 0.130E-03 -.157E-03   0.000E+00 0.000E+00 0.000E+00   0.299E-05 0.128E-04 -.146E-04   -.246E-04 -.941E-04 0.110E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06730      5.24641      4.69218        -0.248263     -0.908481      1.134980
      4.93270      4.75359      5.30782         0.248275      0.908530     -1.135042
 -----------------------------------------------------------------------------------
    total drift:                                0.000012      0.000049     -0.000062


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353959 eV

  energy  without entropy=       -6.73353959  energy(sigma->0) =       -6.73353959
 d Force =-0.3943471E-06[-0.228E-03, 0.227E-03]  d Energy = 0.9475071E-06-0.134E-05
 d Force =-0.3888994E-05[ 0.346E-02,-0.347E-02]  d Ewald  =-0.3889295E-05 0.301E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1502


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733540  see above
  kinetic energy EKIN   =         0.025486
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.76 K)
  nose potential ES     =        -0.001215
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0704: real time      0.0704
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2870: real time      1.2885


--------------------------------------- Ionic step       85  -------------------------------------------




--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0636: real time      0.0637
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1109: real time      0.1110
    MIXING:  cpu time      0.1130: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time      0.4105: real time      0.4106

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1918181E-05  (-0.1295775E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.24767E-04    rms(broyden)= 0.24675E-04
  rms(prec ) = 0.35864E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769626
  -Hartree energ DENC   =       -26.55786210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633339
  PAW double counting   =        20.27659976      -20.32158580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840557
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353763 eV

  energy without entropy =       -6.73353763  energy(sigma->0) =       -6.73353763


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0639: real time      0.0640
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1607: real time      0.1608

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2168596E-06  (-0.2970040E-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  =         9.84769626
  -Hartree energ DENC   =       -26.55783618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632898
  PAW double counting   =        20.27654591      -20.32153179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842745
  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 -41.3368       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3962     alpha+bet : -0.0552

 val. band max:      -10.0742137262   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1756614512   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8985522750
 Fermi energy:        -9.9977047435

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1757      0.00000
      3       0.2067      0.00000
      4       0.9306      0.00000
      5       0.9392      0.00000
      6       1.3499      0.00000
      7       1.3586      0.00000
      8       1.3769      0.00000
      9       1.8506      0.00000
     10       2.2453      0.00000
     11       2.2564      0.00000
     12       2.6846      0.00000
     13       2.7020      0.00000
     14       2.7367      0.00000
     15       2.8351      0.00000
     16       2.8569      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.004  -0.006   0.001
 -4.033  -6.864   0.009  -0.012   0.002
  0.004   0.009  -0.335  -0.008   0.002
 -0.006  -0.012  -0.008  -0.331  -0.002
  0.001   0.002   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.194   0.252  -0.053
 -0.406   0.059   0.028  -0.037   0.008
 -0.194   0.028   0.013  -0.018   0.004
  0.252  -0.037  -0.018   0.023  -0.005
 -0.053   0.008   0.004  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1308: real time      0.1309
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1080: real time      0.1080
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1128: real time      0.1128
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.24665     3.79399     8.30035     1.77229    -8.43643    -2.30418
  Hartree     8.11806     8.92057     9.51926     0.23100    -1.09952    -0.30031
  E(xc)      -5.84084    -5.76555    -5.70937     0.02222    -0.10579    -0.02889
  Local     -15.29212   -19.90944   -23.35399    -1.34642     6.40907     1.75048
  n-local    -5.09705    -5.36376    -5.56273    -0.07872     0.37471     0.10235
  augment     0.25797     0.24070     0.22786    -0.00509     0.02424     0.00662
  Kinetic    20.03308    17.61995    15.81972    -0.71212     3.38996     0.92585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05781    -0.45379    -0.74915    -0.11684     0.55624     0.15191
  in kB      -0.09262    -0.72705    -1.20026    -0.18720     0.89119     0.24339
  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.    -0.089      -0.682      -1.168      -0.175       0.930       0.254

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.320E+01 -.117E+02 0.152E+02   0.369E+01 0.135E+02 -.176E+02   -.726E+00 -.266E+01 0.346E+01   0.117E-04 0.397E-04 -.595E-04
   0.320E+01 0.117E+02 -.152E+02   -.369E+01 -.135E+02 0.176E+02   0.726E+00 0.266E+01 -.346E+01   0.103E-04 0.403E-04 -.419E-04
 -----------------------------------------------------------------------------------------------
   -.296E-04 -.110E-03 0.138E-03   0.000E+00 0.000E+00 0.000E+00   -.287E-05 -.113E-04 0.125E-04   0.220E-04 0.801E-04 -.101E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06570      5.24056      4.68724        -0.242354     -0.886932      1.153259
      4.93430      4.75944      5.31276         0.242344      0.886891     -1.153209
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000041      0.000049


--------------------------------------------------------------------------------------------------------



  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 =-0.7157422E-06[-0.227E-03, 0.225E-03]  d Energy =-0.1746336E-05 0.103E-05
 d Force =-0.4478368E-05[ 0.343E-02,-0.344E-02]  d Ewald  =-0.4478784E-05 0.416E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1493


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733538  see above
  kinetic energy EKIN   =         0.025282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.39 K)
  nose potential ES     =        -0.001008
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0704: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2789: real time      1.2806


--------------------------------------- Ionic step       86  -------------------------------------------




--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0727
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0494: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1125: real time      0.1125
    MIXING:  cpu time      0.1135: real time      0.1136
    --------------------------------------------
      LOOP:  cpu time      0.4119: real time      0.4121

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2987482E-05  (-0.1149034E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.17361E-04    rms(broyden)= 0.17230E-04
  rms(prec ) = 0.38068E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770130
  -Hartree energ DENC   =       -26.55781980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632995
  PAW double counting   =        20.27508176      -20.32006762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844666
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353464 eV

  energy without entropy =       -6.73353464  energy(sigma->0) =       -6.73353464


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0637: real time      0.0638
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1674: real time      0.1674

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4928958E-06  (-0.5601994E-08)
 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  =         9.84770130
  -Hartree energ DENC   =       -26.55783041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633066
  PAW double counting   =        20.27507788      -20.32006375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843725
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353514 eV

  energy without entropy =       -6.73353514  energy(sigma->0) =       -6.73353514


--------------------------------------------------------------------------------------------------------




 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 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4010     alpha+bet : -0.0552

 val. band max:      -10.0742186232   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1802248868   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8939937364
 Fermi energy:        -9.9977430569

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1802      0.00000
      3       0.2064      0.00000
      4       0.9291      0.00000
      5       0.9382      0.00000
      6       1.3428      0.00000
      7       1.3528      0.00000
      8       1.3730      0.00000
      9       1.8456      0.00000
     10       2.2379      0.00000
     11       2.2498      0.00000
     12       2.6827      0.00000
     13       2.7002      0.00000
     14       2.7345      0.00000
     15       2.8266      0.00000
     16       2.8512      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         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   0.004  -0.006   0.001
 -4.033  -6.864   0.009  -0.012   0.002
  0.004   0.009  -0.335  -0.007   0.002
 -0.006  -0.012  -0.007  -0.331  -0.002
  0.001   0.002   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.189   0.256  -0.052
 -0.406   0.059   0.028  -0.037   0.008
 -0.189   0.028   0.013  -0.017   0.004
  0.256  -0.037  -0.017   0.023  -0.005
 -0.052   0.008   0.004  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1299: real time      0.1299
    FORLOC:  cpu time      0.0091: real time      0.0091
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1075: real time      0.1075
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1130: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.27041     3.47651     8.64160     1.68595    -8.35499    -2.28173
  Hartree     8.11490     8.87839     9.56461     0.21974    -1.08890    -0.29739
  E(xc)      -5.84114    -5.76950    -5.70512     0.02114    -0.10477    -0.02861
  Local     -15.27396   -19.66678   -23.61484    -1.28083     6.34720     1.73343
  n-local    -5.09600    -5.34975    -5.57780    -0.07489     0.37109     0.10135
  augment     0.25803     0.24157     0.22686    -0.00484     0.02400     0.00655
  Kinetic    20.04259    17.74680    15.68340    -0.67742     3.35724     0.91683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05624    -0.43300    -0.77155    -0.11115     0.55087     0.15043
  in kB      -0.09011    -0.69375    -1.23616    -0.17808     0.88259     0.24102
  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.    -0.087      -0.647      -1.206      -0.165       0.920       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
 -----------------------------------------------------------------------------------------------
   -.312E+01 -.114E+02 0.155E+02   0.360E+01 0.132E+02 -.178E+02   -.709E+00 -.259E+01 0.351E+01   -.763E-05 -.330E-04 0.269E-04
   0.312E+01 0.114E+02 -.155E+02   -.360E+01 -.132E+02 0.178E+02   0.709E+00 0.259E+01 -.351E+01   -.980E-05 -.295E-04 0.534E-04
 -----------------------------------------------------------------------------------------------
   0.226E-04 0.824E-04 -.106E-03   0.000E+00 0.000E+00 0.000E+00   0.227E-05 0.865E-05 -.102E-04   -.174E-04 -.625E-04 0.803E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06408      5.23463      4.68244        -0.236359     -0.865050      1.170948
      4.93592      4.76537      5.31756         0.236366      0.865079     -1.170984
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000029     -0.000036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353514 eV

  energy  without entropy=       -6.73353514  energy(sigma->0) =       -6.73353514
 d Force =-0.1062780E-05[-0.225E-03, 0.223E-03]  d Energy =-0.2711446E-05 0.165E-05
 d Force =-0.5039159E-05[ 0.340E-02,-0.341E-02]  d Ewald  =-0.5039685E-05 0.526E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1490


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733535  see above
  kinetic energy EKIN   =         0.025089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.14 K)
  nose potential ES     =        -0.000810
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2859: real time      1.2876


--------------------------------------- Ionic step       87  -------------------------------------------




--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0727
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.1127: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time      0.4102: real time      0.4104

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9106090E-06  (-0.9395478E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.38509E-04    rms(broyden)= 0.38451E-04
  rms(prec ) = 0.50398E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770687
  -Hartree energ DENC   =       -26.55792988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634002
  PAW double counting   =        20.27360317      -20.31858941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835276
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353555 eV

  energy without entropy =       -6.73353555  energy(sigma->0) =       -6.73353555


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1604: real time      0.1605

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1020529E-06  (-0.9346088E-09)
 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  =         9.84770687
  -Hartree energ DENC   =       -26.55790137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633578
  PAW double counting   =        20.27358246      -20.31856850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837733
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353565 eV

  energy without entropy =       -6.73353565  energy(sigma->0) =       -6.73353565


--------------------------------------------------------------------------------------------------------




 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 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3918     alpha+bet : -0.0552

 val. band max:      -10.0741886647   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720264758   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9021621888
 Fermi energy:        -9.9976672572

 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       0.2069      0.00000
      4       0.9321      0.00000
      5       0.9397      0.00000
      6       1.3556      0.00000
      7       1.3622      0.00000
      8       1.3831      0.00000
      9       1.8555      0.00000
     10       2.2529      0.00000
     11       2.2646      0.00000
     12       2.6865      0.00000
     13       2.7038      0.00000
     14       2.7389      0.00000
     15       2.8406      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   0.004  -0.006   0.001
 -4.033  -6.864   0.009  -0.012   0.002
  0.004   0.009  -0.336  -0.007   0.001
 -0.006  -0.012  -0.007  -0.330  -0.002
  0.001   0.002   0.001  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.184   0.260  -0.050
 -0.406   0.059   0.027  -0.038   0.007
 -0.184   0.027   0.012  -0.017   0.003
  0.260  -0.038  -0.017   0.024  -0.005
 -0.050   0.007   0.003  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1288: real time      0.1289
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1073: real time      0.1074
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1134: real time      0.1135
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.29383     3.16352     8.97802     1.60082    -8.26124    -2.25591
  Hartree     8.11178     8.83680     9.60929     0.20865    -1.07668    -0.29402
  E(xc)      -5.84144    -5.77341    -5.70093     0.02007    -0.10360    -0.02829
  Local     -15.25605   -19.42753   -23.87198    -1.21616     6.27597     1.71381
  n-local    -5.09496    -5.33592    -5.59265    -0.07110     0.36693     0.10020
  augment     0.25809     0.24245     0.22587    -0.00460     0.02373     0.00648
  Kinetic    20.05192    17.87180    15.54899    -0.64322     3.31956     0.90645
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05474    -0.41255    -0.79364    -0.10553     0.54468     0.14873
  in kB      -0.08770    -0.66097    -1.27156    -0.16908     0.87268     0.23829
  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.    -0.084      -0.613      -1.243      -0.156       0.910       0.248

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.304E+01 -.111E+02 0.157E+02   0.350E+01 0.128E+02 -.181E+02   -.690E+00 -.253E+01 0.356E+01   0.151E-04 0.544E-04 -.767E-04
   0.304E+01 0.111E+02 -.157E+02   -.350E+01 -.128E+02 0.181E+02   0.690E+00 0.253E+01 -.356E+01   0.177E-04 0.674E-04 -.818E-04
 -----------------------------------------------------------------------------------------------
   -.456E-04 -.160E-03 0.219E-03   0.000E+00 0.000E+00 0.000E+00   -.487E-05 -.149E-04 0.198E-04   0.328E-04 0.122E-03 -.159E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06243      5.22864      4.67778        -0.230307     -0.842978      1.188221
      4.93757      4.77136      5.32222         0.230289      0.842925     -1.188141
 -----------------------------------------------------------------------------------
    total drift:                               -0.000018     -0.000053      0.000080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353565 eV

  energy  without entropy=       -6.73353565  energy(sigma->0) =       -6.73353565
 d Force =-0.1587344E-05[-0.224E-03, 0.221E-03]  d Energy = 0.5197660E-06-0.211E-05
 d Force =-0.5569088E-05[ 0.338E-02,-0.339E-02]  d Ewald  =-0.5569718E-05 0.630E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1505: real time      0.1505


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733536  see above
  kinetic energy EKIN   =         0.024908
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.04 K)
  nose potential ES     =        -0.000625
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2772: real time      1.2788


--------------------------------------- Ionic step       88  -------------------------------------------




--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0739
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1138: real time      0.1139
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4136: real time      0.4138

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2267399E-05  (-0.8110385E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.43314E-04    rms(broyden)= 0.43264E-04
  rms(prec ) = 0.57517E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771294
  -Hartree energ DENC   =       -26.55787046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632769
  PAW double counting   =        20.27221273      -20.31719825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840436
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353329 eV

  energy without entropy =       -6.73353329  energy(sigma->0) =       -6.73353329


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0422: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1602: real time      0.1603

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1417109E-06  (-0.1688090E-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  =         9.84771294
  -Hartree energ DENC   =       -26.55789413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633147
  PAW double counting   =        20.27225547      -20.31724119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838441
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353343 eV

  energy without entropy =       -6.73353343  energy(sigma->0) =       -6.73353343


--------------------------------------------------------------------------------------------------------




 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 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3890     alpha+bet : -0.0552

 val. band max:      -10.0741922030   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699500729   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9042421301
 Fermi energy:        -9.9975966585

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1700      0.00000
      3       0.2078      0.00000
      4       0.9323      0.00000
      5       0.9398      0.00000
      6       1.3447      0.00000
      7       1.3687      0.00000
      8       1.3967      0.00000
      9       1.8511      0.00000
     10       2.2655      0.00000
     11       2.2736      0.00000
     12       2.6888      0.00000
     13       2.7051      0.00000
     14       2.7409      0.00000
     15       2.8319      0.00000
     16       2.8715      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.004  -0.006   0.001
 -4.033  -6.864   0.008  -0.012   0.002
  0.004   0.008  -0.336  -0.007   0.001
 -0.006  -0.012  -0.007  -0.330  -0.002
  0.001   0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.179   0.263  -0.049
 -0.406   0.059   0.026  -0.038   0.007
 -0.179   0.026   0.012  -0.017   0.003
  0.263  -0.038  -0.017   0.025  -0.005
 -0.049   0.007   0.003  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1308: real time      0.1309
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1077: real time      0.1077
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1133: real time      0.1133
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.31690     2.85537     9.30924     1.51701    -8.15542    -2.22678
  Hartree     8.10872     8.79587     9.65329     0.19772    -1.06289    -0.29022
  E(xc)      -5.84172    -5.77725    -5.69679     0.01902    -0.10227    -0.02792
  Local     -15.23842   -19.19200   -24.12515    -1.15249     6.19559     1.69168
  n-local    -5.09394    -5.32232    -5.60728    -0.06738     0.36224     0.09891
  augment     0.25816     0.24333     0.22491    -0.00436     0.02343     0.00640
  Kinetic    20.06115    17.99489    15.41671    -0.60954     3.27705     0.89475
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05320    -0.39236    -0.81535    -0.10001     0.53773     0.14681
  in kB      -0.08523    -0.62863    -1.30633    -0.16023     0.86153     0.23522
  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.    -0.082      -0.580      -1.279      -0.147       0.898       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
 -----------------------------------------------------------------------------------------------
   -.296E+01 -.109E+02 0.159E+02   0.341E+01 0.125E+02 -.183E+02   -.672E+00 -.246E+01 0.361E+01   -.181E-04 -.627E-04 0.943E-04
   0.296E+01 0.109E+02 -.159E+02   -.341E+01 -.125E+02 0.183E+02   0.672E+00 0.246E+01 -.361E+01   -.192E-04 -.722E-04 0.923E-04
 -----------------------------------------------------------------------------------------------
   0.491E-04 0.177E-03 -.254E-03   0.000E+00 0.000E+00 0.000E+00   0.502E-05 0.163E-04 -.227E-04   -.372E-04 -.135E-03 0.187E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06078      5.22259      4.67326        -0.224157     -0.820620      1.204865
      4.93922      4.77741      5.32674         0.224173      0.820679     -1.204955
 -----------------------------------------------------------------------------------
    total drift:                                0.000017      0.000059     -0.000090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353343 eV

  energy  without entropy=       -6.73353343  energy(sigma->0) =       -6.73353343
 d Force =-0.1995092E-05[-0.223E-03, 0.219E-03]  d Energy =-0.2227741E-05 0.233E-06
 d Force =-0.6066216E-05[ 0.335E-02,-0.337E-02]  d Ewald  =-0.6066939E-05 0.723E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1496: real time      0.1496


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733533  see above
  kinetic energy EKIN   =         0.024743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.13 K)
  nose potential ES     =        -0.000455
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2820: real time      1.2837


--------------------------------------- Ionic step       89  -------------------------------------------




--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0728
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1128: real time      0.1128
    MIXING:  cpu time      0.1136: real time      0.1137
    --------------------------------------------
      LOOP:  cpu time      0.4121: real time      0.4123

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4305792E-05  (-0.8738015E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.35458E-04    rms(broyden)= 0.35387E-04
  rms(prec ) = 0.58559E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771947
  -Hartree energ DENC   =       -26.55794672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633827
  PAW double counting   =        20.27123566      -20.31622170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834039
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352898 eV

  energy without entropy =       -6.73352898  energy(sigma->0) =       -6.73352898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0544
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1604: real time      0.1605

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5263626E-06  (-0.7601400E-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  =         9.84771947
  -Hartree energ DENC   =       -26.55791737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633419
  PAW double counting   =        20.27118702      -20.31617291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836633
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352951 eV

  energy without entropy =       -6.73352951  energy(sigma->0) =       -6.73352951


--------------------------------------------------------------------------------------------------------




 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 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3945     alpha+bet : -0.0552

 val. band max:      -10.0741831627   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1750973951   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8990857676
 Fermi energy:        -9.9976187722

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1751      0.00000
      3       0.2082      0.00000
      4       0.9299      0.00000
      5       0.9374      0.00000
      6       1.3356      0.00000
      7       1.3624      0.00000
      8       1.3932      0.00000
      9       1.8423      0.00000
     10       2.2603      0.00000
     11       2.2677      0.00000
     12       2.6873      0.00000
     13       2.7028      0.00000
     14       2.7371      0.00000
     15       2.8214      0.00000
     16       2.8663      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.004  -0.006   0.001
 -4.033  -6.864   0.008  -0.012   0.002
  0.004   0.008  -0.336  -0.007   0.001
 -0.006  -0.012  -0.007  -0.330  -0.002
  0.001   0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.174   0.267  -0.048
 -0.406   0.059   0.025  -0.039   0.007
 -0.174   0.025   0.011  -0.017   0.003
  0.267  -0.039  -0.017   0.026  -0.005
 -0.048   0.007   0.003  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1319: real time      0.1319
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1082: real time      0.1082
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1134: real time      0.1134
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.33957     2.55238     9.63492     1.43461    -8.03780    -2.19441
  Hartree     8.10570     8.75562     9.69654     0.18698    -1.04756    -0.28600
  E(xc)      -5.84201    -5.78103    -5.69274     0.01799    -0.10079    -0.02752
  Local     -15.22108   -18.96039   -24.37408    -1.08988     6.10624     1.66709
  n-local    -5.09293    -5.30895    -5.62166    -0.06372     0.35701     0.09747
  augment     0.25823     0.24419     0.22395    -0.00412     0.02310     0.00631
  Kinetic    20.07019    18.11591    15.28661    -0.57643     3.22979     0.88174
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05172    -0.37254    -0.83671    -0.09457     0.52997     0.14468
  in kB      -0.08286    -0.59687    -1.34056    -0.15152     0.84911     0.23181
  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.    -0.079      -0.547      -1.315      -0.138       0.885       0.242

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.288E+01 -.106E+02 0.161E+02   0.332E+01 0.122E+02 -.186E+02   -.653E+00 -.239E+01 0.366E+01   0.155E-04 0.612E-04 -.709E-04
   0.288E+01 0.106E+02 -.161E+02   -.332E+01 -.122E+02 0.186E+02   0.653E+00 0.239E+01 -.366E+01   0.158E-04 0.500E-04 -.928E-04
 -----------------------------------------------------------------------------------------------
   -.407E-04 -.147E-03 0.220E-03   0.000E+00 0.000E+00 0.000E+00   -.418E-05 -.144E-04 0.207E-04   0.313E-04 0.111E-03 -.164E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05910      5.21647      4.66887        -0.217964     -0.798141      1.221153
      4.94090      4.78353      5.33113         0.217950      0.798091     -1.221076
 -----------------------------------------------------------------------------------
    total drift:                               -0.000014     -0.000050      0.000077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352951 eV

  energy  without entropy=       -6.73352951  energy(sigma->0) =       -6.73352951
 d Force =-0.2063908E-05[-0.221E-03, 0.217E-03]  d Energy =-0.3921141E-05 0.186E-05
 d Force =-0.6528992E-05[ 0.333E-02,-0.335E-02]  d Ewald  =-0.6529803E-05 0.811E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1489


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733530  see above
  kinetic energy EKIN   =         0.024596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.43 K)
  nose potential ES     =        -0.000304
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0706: real time      0.0706
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2824: real time      1.2840


--------------------------------------- Ionic step       90  -------------------------------------------




--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0721: real time      0.0722
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1122: real time      0.1123
    MIXING:  cpu time      0.1133: real time      0.1133
    --------------------------------------------
      LOOP:  cpu time      0.4110: real time      0.4112

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1256409E-05  (-0.9370178E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.39963E-04    rms(broyden)= 0.39903E-04
  rms(prec ) = 0.60720E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772641
  -Hartree energ DENC   =       -26.55790566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633360
  PAW double counting   =        20.27043172      -20.31541750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838272
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352772 eV

  energy without entropy =       -6.73352772  energy(sigma->0) =       -6.73352772


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1605: real time      0.1606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4389031E-06  (-0.1992337E-08)
 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  =         9.84772641
  -Hartree energ DENC   =       -26.55790341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633330
  PAW double counting   =        20.27043163      -20.31541744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838508
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352816 eV

  energy without entropy =       -6.73352816  energy(sigma->0) =       -6.73352816


--------------------------------------------------------------------------------------------------------




 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 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3941     alpha+bet : -0.0552

 val. band max:      -10.0741925397   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1746003862   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8995921536
 Fermi energy:        -9.9976207217

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1746      0.00000
      3       0.2083      0.00000
      4       0.9302      0.00000
      5       0.9372      0.00000
      6       1.3358      0.00000
      7       1.3639      0.00000
      8       1.3933      0.00000
      9       1.8423      0.00000
     10       2.2611      0.00000
     11       2.2680      0.00000
     12       2.6875      0.00000
     13       2.7026      0.00000
     14       2.7372      0.00000
     15       2.8226      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   0.004  -0.006   0.001
 -4.033  -6.864   0.008  -0.013   0.002
  0.004   0.008  -0.336  -0.007   0.001
 -0.006  -0.013  -0.007  -0.330  -0.002
  0.001   0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.169   0.270  -0.046
 -0.406   0.059   0.025  -0.039   0.007
 -0.169   0.025   0.010  -0.016   0.003
  0.270  -0.039  -0.016   0.026  -0.004
 -0.046   0.007   0.003  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1293: real time      0.1293
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1075: real time      0.1075
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.36184     2.25483     9.95474     1.35369    -7.90861    -2.15887
  Hartree     8.10275     8.71609     9.73904     0.17644    -1.03072    -0.28137
  E(xc)      -5.84229    -5.78474    -5.68875     0.01697    -0.09917    -0.02707
  Local     -15.20406   -18.73296   -24.61855    -1.02841     6.00809     1.64009
  n-local    -5.09194    -5.29581    -5.63579    -0.06012     0.35128     0.09589
  augment     0.25830     0.24504     0.22303    -0.00389     0.02272     0.00621
  Kinetic    20.07910    18.23478    15.15885    -0.54391     3.17787     0.86746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05024    -0.35303    -0.85769    -0.08924     0.52146     0.14234
  in kB      -0.08049    -0.56562    -1.37418    -0.14297     0.83547     0.22805
  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.    -0.077      -0.515      -1.350      -0.129       0.870       0.238

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.280E+01 -.103E+02 0.164E+02   0.322E+01 0.118E+02 -.188E+02   -.635E+00 -.233E+01 0.371E+01   -.167E-04 -.567E-04 0.103E-03
   0.280E+01 0.103E+02 -.164E+02   -.322E+01 -.118E+02 0.188E+02   0.635E+00 0.233E+01 -.371E+01   -.170E-04 -.678E-04 0.848E-04
 -----------------------------------------------------------------------------------------------
   0.444E-04 0.163E-03 -.254E-03   0.000E+00 0.000E+00 0.000E+00   0.423E-05 0.155E-04 -.240E-04   -.337E-04 -.125E-03 0.188E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05740      5.21029      4.66462        -0.211684     -0.775327      1.236756
      4.94260      4.78971      5.33538         0.211699      0.775381     -1.236847
 -----------------------------------------------------------------------------------
    total drift:                                0.000015      0.000054     -0.000091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352816 eV

  energy  without entropy=       -6.73352816  energy(sigma->0) =       -6.73352816
 d Force =-0.1881979E-05[-0.220E-03, 0.216E-03]  d Energy =-0.1343869E-05-0.538E-06
 d Force =-0.6956155E-05[ 0.331E-02,-0.333E-02]  d Ewald  =-0.6947217E-05-0.894E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1497


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733528  see above
  kinetic energy EKIN   =         0.024470
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.97 K)
  nose potential ES     =        -0.000173
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0706: real time      0.0706
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.2784: real time      1.2802


--------------------------------------- Ionic step       91  -------------------------------------------




--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0739
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1112: real time      0.1112
    MIXING:  cpu time      0.1133: real time      0.1133
    --------------------------------------------
      LOOP:  cpu time      0.4115: real time      0.4116

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1349343E-05  (-0.1041536E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.51893E-04    rms(broyden)= 0.51846E-04
  rms(prec ) = 0.66605E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773376
  -Hartree energ DENC   =       -26.55787335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633090
  PAW double counting   =        20.27002399      -20.31500991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842089
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352907 eV

  energy without entropy =       -6.73352907  energy(sigma->0) =       -6.73352907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1607: real time      0.1608

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1585818E-07  (-0.1610271E-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  =         9.84773376
  -Hartree energ DENC   =       -26.55788598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633266
  PAW double counting   =        20.27004076      -20.31502672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841001
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352909 eV

  energy without entropy =       -6.73352909  energy(sigma->0) =       -6.73352909


--------------------------------------------------------------------------------------------------------




 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 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3910     alpha+bet : -0.0552

 val. band max:      -10.0742050025   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1709774327   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9032275698
 Fermi energy:        -9.9976093996

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1710      0.00000
      3       0.2074      0.00000
      4       0.9319      0.00000
      5       0.9385      0.00000
      6       1.3476      0.00000
      7       1.3723      0.00000
      8       1.3850      0.00000
      9       1.8502      0.00000
     10       2.2619      0.00000
     11       2.2666      0.00000
     12       2.6866      0.00000
     13       2.7013      0.00000
     14       2.7387      0.00000
     15       2.8406      0.00000
     16       2.8715      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.004  -0.006   0.001
 -4.033  -6.864   0.008  -0.013   0.002
  0.004   0.008  -0.337  -0.007   0.001
 -0.006  -0.013  -0.007  -0.329  -0.002
  0.001   0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.164   0.273  -0.045
 -0.406   0.059   0.024  -0.040   0.007
 -0.164   0.024   0.010  -0.016   0.003
  0.273  -0.040  -0.016   0.027  -0.004
 -0.045   0.007   0.003  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1299: real time      0.1299
    FORLOC:  cpu time      0.0091: real time      0.0091
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1075: real time      0.1075
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1132: real time      0.1133
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.38368     1.96300    10.26841     1.27433    -7.76806    -2.12022
  Hartree     8.09985     8.67732     9.78072     0.16609    -1.01241    -0.27633
  E(xc)      -5.84256    -5.78837    -5.68484     0.01598    -0.09741    -0.02659
  Local     -15.18737   -18.50990   -24.85833    -0.96811     5.90132     1.61072
  n-local    -5.09097    -5.28293    -5.64964    -0.05659     0.34504     0.09418
  augment     0.25835     0.24589     0.22213    -0.00367     0.02232     0.00609
  Kinetic    20.08783    18.35138    15.03352    -0.51202     3.12140     0.85194
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04880    -0.33387    -0.87828    -0.08400     0.51220     0.13979
  in kB      -0.07819    -0.53492    -1.40716    -0.13459     0.82063     0.22397
  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.    -0.074      -0.483      -1.385      -0.120       0.855       0.233

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.272E+01 -.995E+01 0.166E+02   0.313E+01 0.115E+02 -.191E+02   -.616E+00 -.226E+01 0.375E+01   0.197E-04 0.713E-04 -.111E-03
   0.272E+01 0.995E+01 -.166E+02   -.313E+01 -.115E+02 0.191E+02   0.616E+00 0.226E+01 -.375E+01   0.203E-04 0.731E-04 -.117E-03
 -----------------------------------------------------------------------------------------------
   -.545E-04 -.199E-03 0.319E-03   0.000E+00 0.000E+00 0.000E+00   -.515E-05 -.193E-04 0.283E-04   0.401E-04 0.144E-03 -.228E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05569      5.20405      4.66050        -0.205381     -0.752387      1.252034
      4.94431      4.79595      5.33950         0.205361      0.752313     -1.251914
 -----------------------------------------------------------------------------------
    total drift:                               -0.000020     -0.000074      0.000120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352909 eV

  energy  without entropy=       -6.73352909  energy(sigma->0) =       -6.73352909
 d Force =-0.1522777E-05[-0.218E-03, 0.215E-03]  d Energy = 0.9262983E-06-0.245E-05
 d Force =-0.7346573E-05[ 0.330E-02,-0.331E-02]  d Ewald  =-0.7347541E-05 0.968E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1494


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733529  see above
  kinetic energy EKIN   =         0.024367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.76 K)
  nose potential ES     =        -0.000065
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
    WAVPRE:  cpu time      0.0707: real time      0.0707
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2792: real time      1.2810


--------------------------------------- Ionic step       92  -------------------------------------------




--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0727
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0421: real time      0.0421
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1115: real time      0.1115
    MIXING:  cpu time      0.1130: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time      0.4030: real time      0.4031

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4694929E-05  (-0.1149139E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.47020E-04    rms(broyden)= 0.46964E-04
  rms(prec ) = 0.69029E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774146
  -Hartree energ DENC   =       -26.55783293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633209
  PAW double counting   =        20.26993880      -20.31492472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846551
  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     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0570: real time      0.0570
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1754: real time      0.1756

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5424178E-06  (-0.2058101E-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  =         9.84774146
  -Hartree energ DENC   =       -26.55782451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632975
  PAW double counting   =        20.26992637      -20.31491220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847223
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352492 eV

  energy without entropy =       -6.73352492  energy(sigma->0) =       -6.73352492


--------------------------------------------------------------------------------------------------------




 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 -41.3367
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4018     alpha+bet : -0.0552

 val. band max:      -10.0742361126   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1809310057   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8933051069
 Fermi energy:        -9.9977786165

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1809      0.00000
      3       0.2066      0.00000
      4       0.9290      0.00000
      5       0.9375      0.00000
      6       1.3447      0.00000
      7       1.3499      0.00000
      8       1.3706      0.00000
      9       1.8477      0.00000
     10       2.2345      0.00000
     11       2.2471      0.00000
     12       2.6846      0.00000
     13       2.6986      0.00000
     14       2.7342      0.00000
     15       2.8275      0.00000
     16       2.8482      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         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   0.004  -0.006   0.001
 -4.033  -6.864   0.007  -0.013   0.002
  0.004   0.007  -0.337  -0.007   0.001
 -0.006  -0.013  -0.007  -0.329  -0.002
  0.001   0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.159   0.277  -0.044
 -0.406   0.059   0.023  -0.040   0.006
 -0.159   0.023   0.009  -0.016   0.002
  0.277  -0.040  -0.016   0.027  -0.004
 -0.044   0.006   0.002  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1301: real time      0.1302
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1075: real time      0.1075
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1135: real time      0.1135
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.40506     1.67716    10.57565     1.19660    -7.61637    -2.07852
  Hartree     8.09701     8.63934     9.82155     0.15596    -0.99264    -0.27090
  E(xc)      -5.84282    -5.79193    -5.68100     0.01500    -0.09551    -0.02606
  Local     -15.17103   -18.29141   -25.09319    -0.90906     5.78609     1.57905
  n-local    -5.09003    -5.27032    -5.66322    -0.05314     0.33830     0.09233
  augment     0.25841     0.24673     0.22126    -0.00344     0.02188     0.00597
  Kinetic    20.09640    18.46561    14.91078    -0.48079     3.06045     0.83518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04738    -0.31507    -0.89843    -0.07888     0.50221     0.13704
  in kB      -0.07591    -0.50481    -1.43944    -0.12637     0.80463     0.21957
  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.    -0.072      -0.452      -1.418      -0.112       0.838       0.229

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.263E+01 -.964E+01 0.167E+02   0.303E+01 0.111E+02 -.193E+02   -.597E+00 -.219E+01 0.380E+01   -.164E-04 -.635E-04 0.852E-04
   0.263E+01 0.964E+01 -.167E+02   -.303E+01 -.111E+02 0.193E+02   0.597E+00 0.219E+01 -.380E+01   -.176E-04 -.582E-04 0.115E-03
 -----------------------------------------------------------------------------------------------
   0.450E-04 0.172E-03 -.276E-03   0.000E+00 0.000E+00 0.000E+00   0.418E-05 0.178E-04 -.239E-04   -.340E-04 -.122E-03 0.201E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05396      5.19774      4.65651        -0.198993     -0.729055      1.266607
      4.94604      4.80226      5.34349         0.199008      0.729123     -1.266707
 -----------------------------------------------------------------------------------
    total drift:                                0.000015      0.000068     -0.000099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352492 eV

  energy  without entropy=       -6.73352492  energy(sigma->0) =       -6.73352492
 d Force =-0.1248633E-05[-0.218E-03, 0.215E-03]  d Energy =-0.4168370E-05 0.292E-05
 d Force =-0.7699239E-05[ 0.329E-02,-0.330E-02]  d Ewald  =-0.7700276E-05 0.104E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1485


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733525  see above
  kinetic energy EKIN   =         0.024287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.83 K)
  nose potential ES     =         0.000019
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2847: real time      1.2863


--------------------------------------- Ionic step       93  -------------------------------------------




--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0730
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0493: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1118: real time      0.1118
    MIXING:  cpu time      0.1128: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time      0.4106: real time      0.4107

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4269770E-05  (-0.9322807E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.36345E-04    rms(broyden)= 0.36273E-04
  rms(prec ) = 0.70297E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774948
  -Hartree energ DENC   =       -26.55781612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633331
  PAW double counting   =        20.27022040      -20.31520629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848733
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352011 eV

  energy without entropy =       -6.73352011  energy(sigma->0) =       -6.73352011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1605: real time      0.1606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9914429E-06  (-0.8792576E-08)
 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  =         9.84774948
  -Hartree energ DENC   =       -26.55784227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633559
  PAW double counting   =        20.27024554      -20.31523146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846440
  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 -41.3367       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4058     alpha+bet : -0.0552

 val. band max:      -10.0742322004   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1849319575   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8893002429
 Fermi energy:        -9.9978016535

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1849      0.00000
      3       0.2062      0.00000
      4       0.9275      0.00000
      5       0.9369      0.00000
      6       1.3378      0.00000
      7       1.3450      0.00000
      8       1.3681      0.00000
      9       1.8449      0.00000
     10       2.2280      0.00000
     11       2.2415      0.00000
     12       2.6835      0.00000
     13       2.6968      0.00000
     14       2.7324      0.00000
     15       2.8204      0.00000
     16       2.8436      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.004  -0.006   0.001
 -4.033  -6.864   0.007  -0.013   0.002
  0.004   0.007  -0.337  -0.007   0.001
 -0.006  -0.013  -0.007  -0.329  -0.002
  0.001   0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.154   0.280  -0.042
 -0.406   0.059   0.022  -0.041   0.006
 -0.154   0.022   0.009  -0.015   0.002
  0.280  -0.041  -0.015   0.028  -0.004
 -0.042   0.006   0.002  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1295: real time      0.1295
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1073: real time      0.1073
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1130: real time      0.1130
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.42598     1.39754    10.87618     1.12057    -7.45376    -2.03383
  Hartree     8.09423     8.60219     9.86149     0.14605    -0.97144    -0.26507
  E(xc)      -5.84309    -5.79542    -5.67726     0.01405    -0.09347    -0.02550
  Local     -15.15504   -18.07768   -25.32293    -0.85130     5.66256     1.54509
  n-local    -5.08910    -5.25798    -5.67649    -0.04976     0.33108     0.09034
  augment     0.25846     0.24754     0.22041    -0.00322     0.02142     0.00584
  Kinetic    20.10476    18.57733    14.79071    -0.45024     2.99511     0.81723
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04601    -0.29673    -0.91814    -0.07386     0.49149     0.13410
  in kB      -0.07371    -0.47542    -1.47103    -0.11833     0.78746     0.21486
  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.    -0.070      -0.422      -1.451      -0.104       0.820       0.224

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.255E+01 -.933E+01 0.169E+02   0.293E+01 0.107E+02 -.195E+02   -.577E+00 -.212E+01 0.384E+01   0.130E-04 0.427E-04 -.105E-03
   0.255E+01 0.933E+01 -.169E+02   -.293E+01 -.107E+02 0.195E+02   0.577E+00 0.212E+01 -.384E+01   0.132E-04 0.582E-04 -.696E-04
 -----------------------------------------------------------------------------------------------
   -.339E-04 -.132E-03 0.236E-03   0.000E+00 0.000E+00 0.000E+00   -.276E-05 -.129E-04 0.226E-04   0.262E-04 0.101E-03 -.175E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05222      5.19137      4.65265        -0.192574     -0.705589      1.280900
      4.94778      4.80863      5.34735         0.192564      0.705545     -1.280816
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000044      0.000084


--------------------------------------------------------------------------------------------------------



  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 =-0.1281439E-05[-0.217E-03, 0.215E-03]  d Energy =-0.3820745E-05 0.254E-05
 d Force =-0.8013281E-05[ 0.328E-02,-0.329E-02]  d Ewald  =-0.8014383E-05 0.110E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1501


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733521  see above
  kinetic energy EKIN   =         0.024231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.19 K)
  nose potential ES     =         0.000077
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709211 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2773: real time      1.2789


--------------------------------------- Ionic step       94  -------------------------------------------




--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0740
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1111: real time      0.1111
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4113: real time      0.4114

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2497899E-05  (-0.7179167E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.53095E-04    rms(broyden)= 0.53051E-04
  rms(prec ) = 0.72721E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775777
  -Hartree energ DENC   =       -26.55789825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633579
  PAW double counting   =        20.27065888      -20.31564483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841839
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352261 eV

  energy without entropy =       -6.73352261  energy(sigma->0) =       -6.73352261


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0546
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0422: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1605: real time      0.1606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3423958E-06  (-0.2774971E-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  =         9.84775777
  -Hartree energ DENC   =       -26.55788189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633300
  PAW double counting   =        20.27065204      -20.31563788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843241
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352295 eV

  energy without entropy =       -6.73352295  energy(sigma->0) =       -6.73352295


--------------------------------------------------------------------------------------------------------




 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 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3972     alpha+bet : -0.0552

 val. band max:      -10.0742162042   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1771617121   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8970544921
 Fermi energy:        -9.9977298411

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1772      0.00000
      3       0.2070      0.00000
      4       0.9298      0.00000
      5       0.9374      0.00000
      6       1.3469      0.00000
      7       1.3572      0.00000
      8       1.3775      0.00000
      9       1.8542      0.00000
     10       2.2407      0.00000
     11       2.2554      0.00000
     12       2.6878      0.00000
     13       2.7000      0.00000
     14       2.7353      0.00000
     15       2.8333      0.00000
     16       2.8531      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         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   0.003  -0.007   0.001
 -4.033  -6.864   0.007  -0.013   0.002
  0.003   0.007  -0.337  -0.007   0.001
 -0.007  -0.013  -0.007  -0.329  -0.002
  0.001   0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.149   0.283  -0.041
 -0.406   0.059   0.022  -0.041   0.006
 -0.149   0.022   0.008  -0.015   0.002
  0.283  -0.041  -0.015   0.029  -0.004
 -0.041   0.006   0.002  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1303: real time      0.1303
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1075: real time      0.1075
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1133: real time      0.1133
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.44641     1.12441    11.16975     1.04631    -7.28041    -1.98620
  Hartree     8.09151     8.56590     9.90048     0.13637    -0.94885    -0.25886
  E(xc)      -5.84334    -5.79883    -5.67360     0.01312    -0.09130    -0.02491
  Local     -15.13941   -17.86891   -25.54731    -0.79489     5.53086     1.50891
  n-local    -5.08820    -5.24592    -5.68945    -0.04646     0.32339     0.08823
  augment     0.25851     0.24833     0.21959    -0.00301     0.02092     0.00571
  Kinetic    20.11290    18.68641    14.67344    -0.42040     2.92545     0.79809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04469    -0.27886    -0.93737    -0.06895     0.48006     0.13096
  in kB      -0.07160    -0.44678    -1.50183    -0.11047     0.76914     0.20983
  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.    -0.067      -0.392      -1.483      -0.095       0.801       0.219

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.246E+01 -.902E+01 0.171E+02   0.283E+01 0.104E+02 -.197E+02   -.558E+00 -.204E+01 0.388E+01   -.187E-04 -.744E-04 0.118E-03
   0.246E+01 0.902E+01 -.171E+02   -.283E+01 -.104E+02 0.197E+02   0.558E+00 0.204E+01 -.388E+01   -.185E-04 -.667E-04 0.133E-03
 -----------------------------------------------------------------------------------------------
   0.489E-04 0.185E-03 -.344E-03   0.000E+00 0.000E+00 0.000E+00   0.412E-05 0.174E-04 -.319E-04   -.372E-04 -.141E-03 0.251E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05045      5.18494      4.64893        -0.186050     -0.681754      1.294521
      4.94955      4.81506      5.35107         0.186066      0.681815     -1.294646
 -----------------------------------------------------------------------------------
    total drift:                                0.000016      0.000062     -0.000125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352295 eV

  energy  without entropy=       -6.73352295  energy(sigma->0) =       -6.73352295
 d Force =-0.1704479E-05[-0.217E-03, 0.214E-03]  d Energy = 0.1848852E-05-0.355E-05
 d Force =-0.8287796E-05[ 0.327E-02,-0.329E-02]  d Ewald  =-0.8288954E-05 0.116E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1490


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733523  see above
  kinetic energy EKIN   =         0.024200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.82 K)
  nose potential ES     =         0.000109
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0703: real time      0.0703
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.2782: real time      1.2800


--------------------------------------- Ionic step       95  -------------------------------------------




--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0727
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1120: real time      0.1120
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4108: real time      0.4109

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1522335E-05  (-0.5313957E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.58062E-04    rms(broyden)= 0.58018E-04
  rms(prec ) = 0.77760E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776629
  -Hartree energ DENC   =       -26.55792418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633147
  PAW double counting   =        20.27138783      -20.31637350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839542
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352108 eV

  energy without entropy =       -6.73352108  energy(sigma->0) =       -6.73352108


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1603: real time      0.1604

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2243021E-06  (-0.2185502E-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  =         9.84776629
  -Hartree energ DENC   =       -26.55791984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633133
  PAW double counting   =        20.27138430      -20.31636999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839982
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352131 eV

  energy without entropy =       -6.73352131  energy(sigma->0) =       -6.73352131


--------------------------------------------------------------------------------------------------------




 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 -41.3370
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3898     alpha+bet : -0.0552

 val. band max:      -10.0741999103   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1707864189   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9034134914
 Fermi energy:        -9.9975993576

 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       0.2089      0.00000
      4       0.9315      0.00000
      5       0.9370      0.00000
      6       1.3385      0.00000
      7       1.3697      0.00000
      8       1.3985      0.00000
      9       1.8483      0.00000
     10       2.2701      0.00000
     11       2.2741      0.00000
     12       2.6919      0.00000
     13       2.7037      0.00000
     14       2.7391      0.00000
     15       2.8266      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   0.003  -0.007   0.001
 -4.033  -6.864   0.007  -0.013   0.002
  0.003   0.007  -0.338  -0.006   0.001
 -0.007  -0.013  -0.006  -0.328  -0.002
  0.001   0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.144   0.286  -0.039
 -0.406   0.059   0.021  -0.042   0.006
 -0.144   0.021   0.007  -0.015   0.002
  0.286  -0.042  -0.015   0.029  -0.004
 -0.039   0.006   0.002  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1321: real time      0.1322
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1081: real time      0.1081
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1131: real time      0.1131
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.46633     0.85800    11.45609     0.97388    -7.09650    -1.93567
  Hartree     8.08886     8.53051     9.93850     0.12693    -0.92488    -0.25228
  E(xc)      -5.84359    -5.80215    -5.67003     0.01221    -0.08899    -0.02427
  Local     -15.12418   -17.66528   -25.76617    -0.73986     5.39115     1.47052
  n-local    -5.08731    -5.23416    -5.70210    -0.04324     0.31522     0.08599
  augment     0.25856     0.24908     0.21879    -0.00279     0.02038     0.00556
  Kinetic    20.12085    18.79279    14.55908    -0.39130     2.85156     0.77779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04339    -0.26144    -0.95610    -0.06417     0.46794     0.12763
  in kB      -0.06952    -0.41888    -1.53184    -0.10282     0.74973     0.20449
  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.    -0.065      -0.363      -1.515      -0.087       0.781       0.213

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.237E+01 -.870E+01 0.173E+02   0.273E+01 0.100E+02 -.199E+02   -.538E+00 -.197E+01 0.392E+01   0.212E-04 0.802E-04 -.134E-03
   0.237E+01 0.870E+01 -.173E+02   -.273E+01 -.100E+02 0.199E+02   0.538E+00 0.197E+01 -.392E+01   0.205E-04 0.721E-04 -.144E-03
 -----------------------------------------------------------------------------------------------
   -.613E-04 -.205E-03 0.378E-03   0.000E+00 0.000E+00 0.000E+00   -.702E-05 -.207E-04 0.334E-04   0.417E-04 0.152E-03 -.278E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04867      5.17844      4.64533        -0.179479     -0.657804      1.307900
      4.95133      4.82156      5.35467         0.179453      0.657730     -1.307766
 -----------------------------------------------------------------------------------
    total drift:                               -0.000027     -0.000074      0.000134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352131 eV

  energy  without entropy=       -6.73352131  energy(sigma->0) =       -6.73352131
 d Force =-0.2352924E-05[-0.218E-03, 0.213E-03]  d Energy =-0.1640429E-05-0.712E-06
 d Force =-0.8521862E-05[ 0.327E-02,-0.328E-02]  d Ewald  =-0.8523070E-05 0.121E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1492


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733521  see above
  kinetic energy EKIN   =         0.024193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.75 K)
  nose potential ES     =         0.000113
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0705: real time      0.0706
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2805: real time      1.2823


--------------------------------------- Ionic step       96  -------------------------------------------




--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0722: real time      0.0723
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1137: real time      0.1137
    MIXING:  cpu time      0.1136: real time      0.1137
    --------------------------------------------
      LOOP:  cpu time      0.4126: real time      0.4128

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8213984E-05  (-0.6152799E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.53426E-04    rms(broyden)= 0.53373E-04
  rms(prec ) = 0.93244E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777500
  -Hartree energ DENC   =       -26.55797998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633970
  PAW double counting   =        20.27233920      -20.31732500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834822
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351287 eV

  energy without entropy =       -6.73351287  energy(sigma->0) =       -6.73351287


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0636: real time      0.0637
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1115: real time      0.1115
    MIXING:  cpu time      0.1140: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time      0.3859: real time      0.3860

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1054217E-05  (-0.8378578E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.31891E-04    rms(broyden)= 0.31887E-04
  rms(prec ) = 0.68951E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2277
  2.2277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777500
  -Hartree energ DENC   =       -26.55796945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633837
  PAW double counting   =        20.27233370      -20.31731950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835849
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351392 eV

  energy without entropy =       -6.73351392  energy(sigma->0) =       -6.73351392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1121: real time      0.1122
    MIXING:  cpu time      0.1142: real time      0.1142
    --------------------------------------------
      LOOP:  cpu time      0.3940: real time      0.3941

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2260258E-05  (-0.3192692E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.14950E-04    rms(broyden)= 0.14949E-04
  rms(prec ) = 0.44389E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4618
  1.4618  1.4618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777500
  -Hartree energ DENC   =       -26.55795166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633625
  PAW double counting   =        20.27235476      -20.31734055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837643
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351618 eV

  energy without entropy =       -6.73351618  energy(sigma->0) =       -6.73351618


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0421: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1603: real time      0.1604

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9117070E-06  (-0.6532197E-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  =         9.84777500
  -Hartree energ DENC   =       -26.55793919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633474
  PAW double counting   =        20.27235952      -20.31734530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838830
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351710 eV

  energy without entropy =       -6.73351710  energy(sigma->0) =       -6.73351710


--------------------------------------------------------------------------------------------------------




 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):  -0.3951     alpha+bet : -0.0552

 val. band max:      -10.0741941525   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1755058020   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8986883505
 Fermi energy:        -9.9976217139

 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       0.2094      0.00000
      4       0.9295      0.00000
      5       0.9346      0.00000
      6       1.3309      0.00000
      7       1.3638      0.00000
      8       1.3948      0.00000
      9       1.8382      0.00000
     10       2.2650      0.00000
     11       2.2693      0.00000
     12       2.6899      0.00000
     13       2.7013      0.00000
     14       2.7357      0.00000
     15       2.8178      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   0.003  -0.007   0.001
 -4.033  -6.864   0.006  -0.013   0.002
  0.003   0.006  -0.338  -0.006   0.001
 -0.007  -0.013  -0.006  -0.328  -0.002
  0.001   0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.138   0.288  -0.038
 -0.406   0.059   0.020  -0.042   0.006
 -0.138   0.020   0.007  -0.014   0.002
  0.288  -0.042  -0.014   0.030  -0.004
 -0.038   0.006   0.002  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1321: real time      0.1321
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1074: real time      0.1074
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1141: real time      0.1141
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.48573     0.59857    11.73492     0.90336    -6.90222    -1.88231
  Hartree     8.08628     8.49605     9.97554     0.11774    -0.89956    -0.24532
  E(xc)      -5.84383    -5.80539    -5.66656     0.01133    -0.08655    -0.02360
  Local     -15.10935   -17.46697   -25.97930    -0.68628     5.24356     1.42998
  n-local    -5.08645    -5.22271    -5.71442    -0.04011     0.30660     0.08362
  augment     0.25861     0.24981     0.21801    -0.00259     0.01982     0.00540
  Kinetic    20.12860    18.89643    14.44769    -0.36296     2.77349     0.75634
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04213    -0.24447    -0.97436    -0.05952     0.45513     0.12411
  in kB      -0.06750    -0.39168    -1.56110    -0.09536     0.72919     0.19885
  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.    -0.063      -0.334      -1.545      -0.080       0.759       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
 -----------------------------------------------------------------------------------------------
   -.229E+01 -.838E+01 0.175E+02   0.263E+01 0.965E+01 -.201E+02   -.518E+00 -.190E+01 0.396E+01   -.302E-05 -.606E-05 0.337E-04
   0.229E+01 0.838E+01 -.175E+02   -.263E+01 -.965E+01 0.201E+02   0.518E+00 0.190E+01 -.396E+01   -.257E-05 -.140E-04 0.618E-05
 -----------------------------------------------------------------------------------------------
   0.548E-05 0.201E-04 -.401E-04   0.000E+00 0.000E+00 0.000E+00   0.707E-06 0.265E-05 -.488E-05   -.559E-05 -.200E-04 0.398E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04687      5.17187      4.64186        -0.172809     -0.633546      1.320591
      4.95313      4.82813      5.35814         0.172810      0.633549     -1.320596
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003     -0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351710 eV

  energy  without entropy=       -6.73351710  energy(sigma->0) =       -6.73351710
 d Force =-0.2708400E-05[-0.218E-03, 0.213E-03]  d Energy =-0.4212103E-05 0.150E-05
 d Force =-0.8714614E-05[ 0.327E-02,-0.328E-02]  d Ewald  =-0.8715868E-05 0.125E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1498


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733517  see above
  kinetic energy EKIN   =         0.024212
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.97 K)
  nose potential ES     =         0.000090
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0704: real time      0.0705
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      2.0635: real time      2.0657


--------------------------------------- Ionic step       97  -------------------------------------------




--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0719: real time      0.0720
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1140
    MIXING:  cpu time      0.1129: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time      0.4116: real time      0.4118

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6675980E-05  (-0.1193217E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.30346E-04    rms(broyden)= 0.30286E-04
  rms(prec ) = 0.71648E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778387
  -Hartree energ DENC   =       -26.55778320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633290
  PAW double counting   =        20.27361655      -20.31860233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854373
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350951 eV

  energy without entropy =       -6.73350951  energy(sigma->0) =       -6.73350951


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0546
    SETDIJ:  cpu time      0.0636: real time      0.0636
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1110
    MIXING:  cpu time      0.1136: real time      0.1136
    --------------------------------------------
      LOOP:  cpu time      0.3921: real time      0.3923

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1203384E-05  (-0.1598540E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.20558E-04    rms(broyden)= 0.20553E-04
  rms(prec ) = 0.59332E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3606
  2.3606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778387
  -Hartree energ DENC   =       -26.55780561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633395
  PAW double counting   =        20.27363267      -20.31861852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852350
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351071 eV

  energy without entropy =       -6.73351071  energy(sigma->0) =       -6.73351071


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0546
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1106: real time      0.1107
    MIXING:  cpu time      0.1141: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time      0.3924: real time      0.3925

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3305407E-05  (-0.3695806E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.14704E-04    rms(broyden)= 0.14704E-04
  rms(prec ) = 0.37746E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5245
  1.1787  1.8702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778387
  -Hartree energ DENC   =       -26.55783646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633149
  PAW double counting   =        20.27359081      -20.31857673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849344
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351402 eV

  energy without entropy =       -6.73351402  energy(sigma->0) =       -6.73351402


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0545
    SETDIJ:  cpu time      0.0638: real time      0.0639
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1677: real time      0.1678

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9168044E-06  (-0.4559872E-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  =         9.84778387
  -Hartree energ DENC   =       -26.55784833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633116
  PAW double counting   =        20.27358356      -20.31856947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848215
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351493 eV

  energy without entropy =       -6.73351493  energy(sigma->0) =       -6.73351493


--------------------------------------------------------------------------------------------------------




 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 :  -9.9978     XC(G=0):  -0.4012     alpha+bet : -0.0552

 val. band max:      -10.0742410764   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1804751828   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8937658936
 Fermi energy:        -9.9977819712

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1805      0.00000
      3       0.2071      0.00000
      4       0.9288      0.00000
      5       0.9360      0.00000
      6       1.3445      0.00000
      7       1.3517      0.00000
      8       1.3712      0.00000
      9       1.8506      0.00000
     10       2.2336      0.00000
     11       2.2476      0.00000
     12       2.6873      0.00000
     13       2.6977      0.00000
     14       2.7329      0.00000
     15       2.8306      0.00000
     16       2.8484      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         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   0.003  -0.007   0.001
 -4.033  -6.864   0.006  -0.014   0.002
  0.003   0.006  -0.338  -0.006   0.001
 -0.007  -0.014  -0.006  -0.328  -0.002
  0.001   0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.133   0.291  -0.036
 -0.406   0.059   0.019  -0.042   0.005
 -0.133   0.019   0.006  -0.014   0.002
  0.291  -0.042  -0.014   0.030  -0.004
 -0.036   0.005   0.002  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1311: real time      0.1311
    FORLOC:  cpu time      0.0091: real time      0.0091
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1079: real time      0.1079
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1146: real time      0.1147
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.50458     0.34637    12.00599     0.83480    -6.69774    -1.82615
  Hartree     8.08379     8.46254    10.01158     0.10881    -0.87291    -0.23800
  E(xc)      -5.84406    -5.80853    -5.66317     0.01047    -0.08399    -0.02290
  Local     -15.09495   -17.27419   -26.18653    -0.63420     5.08822     1.38732
  n-local    -5.08562    -5.21158    -5.72639    -0.03706     0.29752     0.08112
  augment     0.25866     0.25051     0.21726    -0.00239     0.01923     0.00524
  Kinetic    20.13616    18.99724    14.33938    -0.33542     2.69133     0.73378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04087    -0.22789    -0.99215    -0.05499     0.44165     0.12041
  in kB      -0.06547    -0.36512    -1.58959    -0.08811     0.70761     0.19292
  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.    -0.061      -0.307      -1.575      -0.072       0.737       0.201

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.220E+01 -.806E+01 0.176E+02   0.253E+01 0.927E+01 -.203E+02   -.498E+00 -.183E+01 0.400E+01   -.261E-05 -.114E-04 0.724E-05
   0.220E+01 0.806E+01 -.176E+02   -.253E+01 -.927E+01 0.203E+02   0.498E+00 0.183E+01 -.400E+01   -.264E-05 -.429E-05 0.273E-04
 -----------------------------------------------------------------------------------------------
   0.785E-05 0.235E-04 -.524E-04   0.000E+00 0.000E+00 0.000E+00   0.934E-06 0.186E-05 -.447E-05   -.525E-05 -.157E-04 0.345E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04505      5.16524      4.63852        -0.166093     -0.609117      1.332872
      4.95495      4.83476      5.36148         0.166096      0.609127     -1.332894
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000010     -0.000022


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351493 eV

  energy  without entropy=       -6.73351493  energy(sigma->0) =       -6.73351493
 d Force =-0.2484260E-05[-0.218E-03, 0.213E-03]  d Energy =-0.2162092E-05-0.322E-06
 d Force =-0.8865272E-05[ 0.327E-02,-0.329E-02]  d Ewald  =-0.8866565E-05 0.129E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1499


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733515  see above
  kinetic energy EKIN   =         0.024256
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.48 K)
  nose potential ES     =         0.000040
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
    WAVPRE:  cpu time      0.0706: real time      0.0707
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.0740: real time      2.0767


--------------------------------------- Ionic step       98  -------------------------------------------




--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0731
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1132: real time      0.1133
    MIXING:  cpu time      0.1130: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time      0.4123: real time      0.4125

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8958136E-06  (-0.4947218E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.12058E-04    rms(broyden)= 0.11921E-04
  rms(prec ) = 0.19006E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779285
  -Hartree energ DENC   =       -26.55790639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632944
  PAW double counting   =        20.27483675      -20.31982275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843123
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351491 eV

  energy without entropy =       -6.73351491  energy(sigma->0) =       -6.73351491


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      0.0637: real time      0.0638
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1606: real time      0.1606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1019041E-06  (-0.2446900E-07)
 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  =         9.84779285
  -Hartree energ DENC   =       -26.55789306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632775
  PAW double counting   =        20.27482371      -20.31980955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844313
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351501 eV

  energy without entropy =       -6.73351501  energy(sigma->0) =       -6.73351501


--------------------------------------------------------------------------------------------------------




 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):  -0.3849     alpha+bet : -0.0552

 val. band max:      -10.0742215659   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1664716693   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9077498966
 Fermi energy:        -9.9975931548

 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       0.2092      0.00000
      4       0.9332      0.00000
      5       0.9374      0.00000
      6       1.3454      0.00000
      7       1.3754      0.00000
      8       1.4022      0.00000
      9       1.8573      0.00000
     10       2.2761      0.00000
     11       2.2793      0.00000
     12       2.6955      0.00000
     13       2.7050      0.00000
     14       2.7408      0.00000
     15       2.8362      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   0.003  -0.007   0.001
 -4.033  -6.864   0.006  -0.014   0.002
  0.003   0.006  -0.338  -0.006   0.001
 -0.007  -0.014  -0.006  -0.328  -0.002
  0.001   0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.128   0.294  -0.035
 -0.406   0.059   0.019  -0.043   0.005
 -0.128   0.019   0.006  -0.013   0.002
  0.294  -0.043  -0.013   0.031  -0.004
 -0.035   0.005   0.002  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1322: real time      0.1322
    FORLOC:  cpu time      0.0091: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1178: real time      0.1179
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1132: real time      0.1132
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.52287     0.10165    12.26901     0.76829    -6.48322    -1.76724
  Hartree     8.08135     8.43003    10.04650     0.10014    -0.84495    -0.23033
  E(xc)      -5.84429    -5.81157    -5.65989     0.00964    -0.08130    -0.02216
  Local     -15.08097   -17.08714   -26.38756    -0.58367     4.92525     1.34257
  n-local    -5.08481    -5.20077    -5.73801    -0.03411     0.28799     0.07851
  augment     0.25871     0.25119     0.21653    -0.00220     0.01862     0.00507
  Kinetic    20.14345    19.09496    14.23433    -0.30870     2.60513     0.71011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03969    -0.21191    -1.00935    -0.05061     0.42752     0.11653
  in kB      -0.06359    -0.33952    -1.61715    -0.08109     0.68496     0.18670
  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.    -0.059      -0.280      -1.603      -0.065       0.714       0.195

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.211E+01 -.773E+01 0.178E+02   0.243E+01 0.890E+01 -.205E+02   -.478E+00 -.175E+01 0.403E+01   -.202E-05 0.183E-05 -.874E-05
   0.211E+01 0.773E+01 -.178E+02   -.243E+01 -.890E+01 0.205E+02   0.478E+00 0.175E+01 -.403E+01   -.184E-05 -.729E-06 -.708E-05
 -----------------------------------------------------------------------------------------------
   0.296E-05 -.480E-05 0.153E-04   0.000E+00 0.000E+00 0.000E+00   0.111E-05 -.154E-05 0.220E-05   -.386E-05 0.110E-05 -.158E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04321      5.15854      4.63531        -0.159323     -0.584461      1.344718
      4.95679      4.84146      5.36469         0.159324      0.584456     -1.344716
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000005      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351501 eV

  energy  without entropy=       -6.73351501  energy(sigma->0) =       -6.73351501
 d Force =-0.1927325E-05[-0.218E-03, 0.214E-03]  d Energy = 0.8091330E-07-0.201E-05
 d Force =-0.8973013E-05[ 0.328E-02,-0.330E-02]  d Ewald  =-0.8974337E-05 0.132E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1488


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733515  see above
  kinetic energy EKIN   =         0.024326
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.29 K)
  nose potential ES     =        -0.000036
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2916: real time      1.2936


--------------------------------------- Ionic step       99  -------------------------------------------




--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0724: real time      0.0725
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0491: real time      0.0491
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1117: real time      0.1117
    MIXING:  cpu time      0.1131: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time      0.4103: real time      0.4103

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2730327E-05  (-0.6303901E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.11586E-04    rms(broyden)= 0.11394E-04
  rms(prec ) = 0.30575E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780188
  -Hartree energ DENC   =       -26.55794728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633211
  PAW double counting   =        20.27632498      -20.32131062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839968
  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


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0543
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1604: real time      0.1605

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2977634E-06  (-0.1624777E-07)
 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  =         9.84780188
  -Hartree energ DENC   =       -26.55796147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633484
  PAW double counting   =        20.27634048      -20.32132627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838838
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351248 eV

  energy without entropy =       -6.73351248  energy(sigma->0) =       -6.73351248


--------------------------------------------------------------------------------------------------------




 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:      -10.0741941910   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1713508028   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9028433882
 Fermi energy:        -9.9975979896

 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       0.2096      0.00000
      4       0.9310      0.00000
      5       0.9350      0.00000
      6       1.3368      0.00000
      7       1.3686      0.00000
      8       1.3993      0.00000
      9       1.8471      0.00000
     10       2.2722      0.00000
     11       2.2755      0.00000
     12       2.6934      0.00000
     13       2.7031      0.00000
     14       2.7378      0.00000
     15       2.8253      0.00000
     16       2.8716      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.003  -0.007   0.001
 -4.033  -6.864   0.006  -0.014   0.002
  0.003   0.006  -0.339  -0.006   0.001
 -0.007  -0.014  -0.006  -0.327  -0.002
  0.001   0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.122   0.296  -0.033
 -0.406   0.059   0.018  -0.043   0.005
 -0.122   0.018   0.005  -0.013   0.001
  0.296  -0.043  -0.013   0.031  -0.004
 -0.033   0.005   0.001  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1291: real time      0.1291
    FORLOC:  cpu time      0.0091: real time      0.0091
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.1088: real time      0.1089
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1133: real time      0.1133
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.54057    -0.13533    12.52370     0.70389    -6.25881    -1.70563
  Hartree     8.07899     8.39854    10.08033     0.09175    -0.81571    -0.22230
  E(xc)      -5.84452    -5.81454    -5.65672     0.00883    -0.07849    -0.02139
  Local     -15.06743   -16.90600   -26.58223    -0.53475     4.75477     1.29576
  n-local    -5.08403    -5.19031    -5.74926    -0.03125     0.27802     0.07577
  augment     0.25875     0.25187     0.21581    -0.00202     0.01798     0.00489
  Kinetic    20.15051    19.18961    14.13258    -0.28282     2.51496     0.68536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03855    -0.19640    -1.02605    -0.04637     0.41273     0.11247
  in kB      -0.06177    -0.31467    -1.64391    -0.07429     0.66127     0.18019
  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.    -0.057      -0.254      -1.631      -0.058       0.689       0.188

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.202E+01 -.740E+01 0.179E+02   0.232E+01 0.852E+01 -.206E+02   -.457E+00 -.168E+01 0.407E+01   -.254E-05 -.806E-05 0.348E-04
   0.202E+01 0.740E+01 -.179E+02   -.232E+01 -.852E+01 0.206E+02   0.457E+00 0.168E+01 -.407E+01   -.132E-05 -.959E-05 0.966E-05
 -----------------------------------------------------------------------------------------------
   0.575E-05 0.244E-04 -.564E-04   0.000E+00 0.000E+00 0.000E+00   0.394E-06 0.334E-05 -.517E-05   -.386E-05 -.176E-04 0.444E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04136      5.15177      4.63223        -0.152487     -0.559545      1.356102
      4.95864      4.84823      5.36777         0.152489      0.559555     -1.356120
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000010     -0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351248 eV

  energy  without entropy=       -6.73351248  energy(sigma->0) =       -6.73351248
 d Force =-0.1323700E-05[-0.218E-03, 0.215E-03]  d Energy =-0.2534468E-05 0.121E-05
 d Force =-0.9036878E-05[ 0.329E-02,-0.331E-02]  d Ewald  =-0.9038230E-05 0.135E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1493


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733512  see above
  kinetic energy EKIN   =         0.024420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.38 K)
  nose potential ES     =        -0.000137
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
    WAVPRE:  cpu time      0.0705: real time      0.0705
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2780: real time      1.2802


--------------------------------------- Ionic step      100  -------------------------------------------




--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0737
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0492: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1111
    MIXING:  cpu time      0.1129: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time      0.4107: real time      0.4109

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1037535E-05  (-0.5586037E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.12706E-04    rms(broyden)= 0.12557E-04
  rms(prec ) = 0.29558E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781094
  -Hartree energ DENC   =       -26.55796981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633529
  PAW double counting   =        20.27780589      -20.32279158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838830
  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    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0544
    SETDIJ:  cpu time      0.0639: real time      0.0639
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1605: real time      0.1606

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2940056E-06  (-0.1946187E-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  =         9.84781094
  -Hartree energ DENC   =       -26.55792635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632947
  PAW double counting   =        20.27777478      -20.32276033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842638
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351144 eV

  energy without entropy =       -6.73351144  energy(sigma->0) =       -6.73351144


--------------------------------------------------------------------------------------------------------




 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):  -0.3910     alpha+bet : -0.0552

 val. band max:      -10.0742131890   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717753734   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9024378156
 Fermi energy:        -9.9976152486

 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       0.2097      0.00000
      4       0.9310      0.00000
      5       0.9351      0.00000
      6       1.3351      0.00000
      7       1.3689      0.00000
      8       1.3988      0.00000
      9       1.8440      0.00000
     10       2.2713      0.00000
     11       2.2755      0.00000
     12       2.6931      0.00000
     13       2.7026      0.00000
     14       2.7382      0.00000
     15       2.8232      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   0.003  -0.007   0.001
 -4.033  -6.864   0.005  -0.014   0.001
  0.003   0.005  -0.339  -0.005   0.001
 -0.007  -0.014  -0.005  -0.327  -0.001
  0.001   0.001   0.001  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.117   0.299  -0.032
 -0.406   0.059   0.017  -0.043   0.005
 -0.117   0.017   0.005  -0.013   0.001
  0.299  -0.043  -0.013   0.032  -0.003
 -0.032   0.005   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1301: real time      0.1302
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1077: real time      0.1077
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1143: real time      0.1143
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.55767    -0.36427    12.76975     0.64169    -6.02470    -1.64137
  Hartree     8.07673     8.36813    10.11303     0.08364    -0.78519    -0.21392
  E(xc)      -5.84472    -5.81738    -5.65365     0.00805    -0.07555    -0.02058
  Local     -15.05436   -16.73100   -26.77032    -0.48749     4.57692     1.24694
  n-local    -5.08328    -5.18020    -5.76013    -0.02848     0.26763     0.07292
  augment     0.25879     0.25253     0.21510    -0.00184     0.01731     0.00471
  Kinetic    20.15735    19.28109    14.03429    -0.25782     2.42088     0.65954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03743    -0.18137    -1.04218    -0.04226     0.39730     0.10824
  in kB      -0.05996    -0.29059    -1.66976    -0.06771     0.63654     0.17342
  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.    -0.055      -0.228      -1.658      -0.051       0.663       0.181

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.193E+01 -.707E+01 0.181E+02   0.222E+01 0.813E+01 -.208E+02   -.437E+00 -.160E+01 0.410E+01   0.377E-05 0.154E-04 -.194E-04
   0.193E+01 0.707E+01 -.181E+02   -.222E+01 -.813E+01 0.208E+02   0.437E+00 0.160E+01 -.410E+01   0.216E-05 0.468E-05 -.288E-04
 -----------------------------------------------------------------------------------------------
   -.752E-05 -.258E-04 0.629E-04   0.000E+00 0.000E+00 0.000E+00   -.852E-06 -.232E-05 0.519E-05   0.593E-05 0.201E-04 -.482E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03948      5.14493      4.62927        -0.145588     -0.534347      1.367067
      4.96052      4.85507      5.37073         0.145586      0.534339     -1.367047
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000008      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351144 eV

  energy  without entropy=       -6.73351144  energy(sigma->0) =       -6.73351144
 d Force =-0.1040516E-05[-0.219E-03, 0.217E-03]  d Energy =-0.1041293E-05 0.777E-09
 d Force =-0.9055837E-05[ 0.330E-02,-0.332E-02]  d Ewald  =-0.9057211E-05 0.137E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1502: real time      0.1502


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733511  see above
  kinetic energy EKIN   =         0.024537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.74 K)
  nose potential ES     =        -0.000262
  nose kinetic   EPS    =         0.000022
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.77E-03


 mean value of Nose-termostat <S>:    -0.030 mean value of <T> :   299.628
 mean temperature <T/S>/<1/S>  :   284.893

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0726: real time      0.0744
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
    POTLOK:  cpu time      0.1492: real time      0.1492
    EDDIAG:  cpu time      0.0137: real time      0.0137
     LOOP+:  cpu time      1.4456: real time      1.4484
    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):      153.444
                            User time (sec):      141.412
                          System time (sec):       12.031
                         Elapsed time (sec):      153.705
  
                   Maximum memory used (kb):     2025392.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      6627376
                          Major page faults:            0
                 Voluntary context switches:         7221
