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


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


 INCAR:
   SYSTEM = H2 constrained BlueMoon
   ENCUT = 520
   EDIFF = 1e-6
   PREC = Accurate
   ALGO = Normal
   NELM = 100
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   ISPIN = 1
   NBANDS = 16
   ISMEAR = 0
   SIGMA = .01
   IBRION = 0
   NSW = 200
   POTIM = .5
   ISIF = 2
   MDALGO = 2
   SMASS = 0
   TEBEG = 300
   TEEND = 300
   RANDOM_SEED = 789101 0 0
   LBLUEOUT = .TRUE.
   SHAKETOL = 1e-8
   SHAKEMAXITER = 1000
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LH5 = .FALSE.

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



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


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.462-   2 0.75
   2  0.500  0.500  0.538-   1 0.75
 

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


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.462500000
     0.500000000  0.500000000  0.537500000

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

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

 
 
 KPOINTS: H2 Gamma                                

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

 Generating k-lattice:

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

  Length of vectors
     0.100000000  0.100000000  0.100000000

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

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


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




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

 SYSTEM =  H2 constrained BlueMoon                 
 POSCAR =  H2 constrained radial coordinate        

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

 Ewald summation
   EWALD_CUTOFF =   4.00

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

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 
 k-points in units of 2pi/SCALE and weight: H2 Gamma                                
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: H2 Gamma                                
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.46250000
   0.50000000  0.50000000  0.53750000
 
 position of ions in cartesian coordinates  (Angst):
   5.00000000  5.00000000  4.62500000
   5.00000000  5.00000000  5.37500000
 


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


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

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

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


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


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

   base                                    :      30000. kBytes
   nonl-proj                               :       1941. kBytes
   fftplans                                :     141100. kBytes
   grid                                    :     218828. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :       6904. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 37   NGY = 37   NGZ = 37
  (NGX  =160   NGY  =160   NGZ  =160)
  gives a total of  50653 points

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


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


 Maximum index for augmentation-charges          2469 (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      0.1187: real time      0.1189
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.2918: real time      0.3017
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4764: real time      0.4865

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1914449E+01  (-0.5221057E+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  =        11.04552626
  -Hartree energ DENC   =       -20.62497161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.34979528
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.82183164
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.91444914 eV

  energy without entropy =        1.91444914  energy(sigma->0) =        1.91444914


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




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


     EDDAV:  cpu time      0.0497: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0498: real time      0.0499

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8773382E+01  (-0.8739506E+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  =        11.04552626
  -Hartree energ DENC   =       -20.62497161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.34979528
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.59521364
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85893286 eV

  energy without entropy =       -6.85893286  energy(sigma->0) =       -6.85893286


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




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


     EDDAV:  cpu time      0.0647: real time      0.0648
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0648: real time      0.0649

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.5965212E+00  (-0.5964914E+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  =        11.04552626
  -Hartree energ DENC   =       -20.62497161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.34979528
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.19173483
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.45545404 eV

  energy without entropy =       -7.45545404  energy(sigma->0) =       -7.45545404


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




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


     EDDAV:  cpu time      0.0428: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0429: real time      0.0431

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4726113E-03  (-0.4726110E-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  =        11.04552626
  -Hartree energ DENC   =       -20.62497161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.34979528
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.19220744
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.45592665 eV

  energy without entropy =       -7.45592665  energy(sigma->0) =       -7.45592665


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




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


     EDDAV:  cpu time      0.0583: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1877: real time      0.1877
    MIXING:  cpu time      0.1245: real time      0.1245
    --------------------------------------------
      LOOP:  cpu time      0.3706: real time      0.3707

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2262196E-05  (-0.2262195E-05)
 number of electron       2.0000002 magnetization 
 augmentation part        0.0468603 magnetization 

 Broyden mixing:
  rms(total) = 0.44653E+00    rms(broyden)= 0.44646E+00
  rms(prec ) = 0.57355E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -20.62497161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.34979528
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.19220970
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.45592891 eV

  energy without entropy =       -7.45592891  energy(sigma->0) =       -7.45592891


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




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


    POTLOK:  cpu time      0.0785: real time      0.0786
    SETDIJ:  cpu time      0.0692: real time      0.0692
     EDDAV:  cpu time      0.0588: real time      0.0588
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1313: real time      0.1314
    MIXING:  cpu time      0.1285: real time      0.1286
    --------------------------------------------
      LOOP:  cpu time      0.4665: real time      0.4667

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4426261E+00  (-0.2226404E-01)
 number of electron       2.0000002 magnetization 
 augmentation part        0.0450059 magnetization 

 Broyden mixing:
  rms(total) = 0.24400E+00    rms(broyden)= 0.24400E+00
  rms(prec ) = 0.31928E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1808
  2.1808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -23.11219213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.70543832
  PAW double counting   =        10.69990782      -10.73209271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.60357684
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.01330286 eV

  energy without entropy =       -7.01330286  energy(sigma->0) =       -7.01330286


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




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


    POTLOK:  cpu time      0.0586: real time      0.0586
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0524: real time      0.0524
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1330: real time      0.1330
    MIXING:  cpu time      0.1215: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4320: real time      0.4322

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2450194E+00  (-0.5377863E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0420648 magnetization 

 Broyden mixing:
  rms(total) = 0.30141E-01    rms(broyden)= 0.30119E-01
  rms(prec ) = 0.41513E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5541
  2.5541  2.5541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -26.94344998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26227128
  PAW double counting   =        23.40749721      -23.46308733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.06072728
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76828341 eV

  energy without entropy =       -6.76828341  energy(sigma->0) =       -6.76828341


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




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


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1307: real time      0.1307
    MIXING:  cpu time      0.1209: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4156: real time      0.4157

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3347163E-02  (-0.6744843E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0422453 magnetization 

 Broyden mixing:
  rms(total) = 0.25176E-01    rms(broyden)= 0.25175E-01
  rms(prec ) = 0.34673E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9968
  0.8860  2.7660  2.3382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -26.82995918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.23207337
  PAW double counting   =        22.03045647      -22.07937743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.15403651
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77163058 eV

  energy without entropy =       -6.77163058  energy(sigma->0) =       -6.77163058


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




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


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1264: real time      0.1265
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4135: real time      0.4137

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4487687E-02  (-0.5585849E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0419665 magnetization 

 Broyden mixing:
  rms(total) = 0.41813E-02    rms(broyden)= 0.41788E-02
  rms(prec ) = 0.91100E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4825
  0.9697  3.3431  3.3431  2.2742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.29369006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29530273
  PAW double counting   =        23.45038144      -23.50141969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.74693000
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76714289 eV

  energy without entropy =       -6.76714289  energy(sigma->0) =       -6.76714289


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




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


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1336: real time      0.1336
    MIXING:  cpu time      0.1332: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time      0.4330: real time      0.4331

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2725847E-02  (-0.1094652E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.33358E-02    rms(broyden)= 0.33353E-02
  rms(prec ) = 0.46247E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2321
  4.3615  2.6421  2.3185  0.9192  0.9192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.45445831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30834756
  PAW double counting   =        23.32413264      -23.37604426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.60105904
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76986874 eV

  energy without entropy =       -6.76986874  energy(sigma->0) =       -6.76986874


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




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


    POTLOK:  cpu time      0.0672: real time      0.0672
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0664: real time      0.0665
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1330: real time      0.1330
    MIXING:  cpu time      0.1278: real time      0.1279
    --------------------------------------------
      LOOP:  cpu time      0.4604: real time      0.4607

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.2797583E-03  (-0.1027291E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418780 magnetization 

 Broyden mixing:
  rms(total) = 0.20144E-02    rms(broyden)= 0.20143E-02
  rms(prec ) = 0.34763E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7130
  5.4998  3.8846  2.6899  2.2091  0.9973  0.9973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.46944973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30959741
  PAW double counting   =        23.37214279      -23.42380545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.58784620
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77014849 eV

  energy without entropy =       -6.77014849  energy(sigma->0) =       -6.77014849


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




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


    POTLOK:  cpu time      0.0578: real time      0.0578
    SETDIJ:  cpu time      0.0701: real time      0.0701
     EDDAV:  cpu time      0.0438: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1447: real time      0.1448
    MIXING:  cpu time      0.1286: real time      0.1286
    --------------------------------------------
      LOOP:  cpu time      0.4452: real time      0.4453

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1927747E-02  (-0.5083725E-04)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0419014 magnetization 

 Broyden mixing:
  rms(total) = 0.11187E-02    rms(broyden)= 0.11187E-02
  rms(prec ) = 0.15347E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5790
  5.5612  3.9052  0.9856  1.0323  2.2061  2.2061  2.1564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.42557852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30105502
  PAW double counting   =        23.32187349      -23.37310869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.62553022
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77207624 eV

  energy without entropy =       -6.77207624  energy(sigma->0) =       -6.77207624


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




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


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1355: real time      0.1356
    MIXING:  cpu time      0.1285: real time      0.1286
    --------------------------------------------
      LOOP:  cpu time      0.4441: real time      0.4443

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2133126E-03  (-0.1772686E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.93691E-03    rms(broyden)= 0.93690E-03
  rms(prec ) = 0.11126E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7897
  7.0794  4.2770  3.2681  2.5390  2.1758  1.0210  1.0210  0.9367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.44062259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30279475
  PAW double counting   =        23.31876214      -23.37028715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61214939
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77228955 eV

  energy without entropy =       -6.77228955  energy(sigma->0) =       -6.77228955


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




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


    POTLOK:  cpu time      0.0558: real time      0.0560
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1241: real time      0.1241
    MIXING:  cpu time      0.1280: real time      0.1280
    --------------------------------------------
      LOOP:  cpu time      0.4170: real time      0.4172

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1017504E-03  (-0.8838637E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418892 magnetization 

 Broyden mixing:
  rms(total) = 0.19736E-03    rms(broyden)= 0.19736E-03
  rms(prec ) = 0.28885E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0297
  8.1753  4.9337  3.7826  2.6534  2.5430  2.1453  1.0471  0.9935  0.9935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.44323987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30294611
  PAW double counting   =        23.32957747      -23.38099263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.60989508
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77239130 eV

  energy without entropy =       -6.77239130  energy(sigma->0) =       -6.77239130


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




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


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1244: real time      0.1244
    MIXING:  cpu time      0.1311: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time      0.4350: real time      0.4352

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3279553E-04  (-0.1557231E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.70018E-04    rms(broyden)= 0.70018E-04
  rms(prec ) = 0.87278E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9370
  8.4468  5.2013  3.8118  3.0910  2.4543  2.1496  0.9885  0.9885  1.0556  1.1826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.44163150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30260317
  PAW double counting   =        23.32842910      -23.37982916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61120839
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242410 eV

  energy without entropy =       -6.77242410  energy(sigma->0) =       -6.77242410


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




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


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1314: real time      0.1315
    MIXING:  cpu time      0.1310: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time      0.4277: real time      0.4278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4021619E-05  (-0.1719223E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.37676E-04    rms(broyden)= 0.37672E-04
  rms(prec ) = 0.52053E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9830
  8.6530  5.2952  4.0774  3.2440  2.6698  2.6698  2.1610  0.9928  0.9928  1.0284
  1.0284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.44069430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30246097
  PAW double counting   =        23.32832211      -23.37970878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61202081
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242812 eV

  energy without entropy =       -6.77242812  energy(sigma->0) =       -6.77242812


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




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


    POTLOK:  cpu time      0.0580: real time      0.0581
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1316: real time      0.1316
    MIXING:  cpu time      0.1331: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time      0.4320: real time      0.4322

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2072055E-05  (-0.8777942E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.31154E-04    rms(broyden)= 0.31154E-04
  rms(prec ) = 0.38978E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8558
  8.6667  5.3705  4.2631  3.3927  2.9317  2.4492  2.1353  1.1093  1.0340  0.9795
  0.9795  0.9585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.44167030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30260538
  PAW double counting   =        23.33003843      -23.38143278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61118362
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243019 eV

  energy without entropy =       -6.77243019  energy(sigma->0) =       -6.77243019


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




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


    POTLOK:  cpu time      0.0585: real time      0.0586
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0513: real time      0.0513
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1761: real time      0.1763

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1468070E-06  (-0.8575185E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.44123972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254441
  PAW double counting   =        23.32882598      -23.38021589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155781
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243034 eV

  energy without entropy =       -6.77243034  energy(sigma->0) =       -6.77243034


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2276     XC(G=0):  -0.3813     alpha+bet : -0.0552

 val. band max:      -10.3057789036   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689597360   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1368191676
 Fermi energy:       -10.2276164608

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1690      0.00000
      3       0.3819      0.00000
      4       0.9533      0.00000
      5       0.9533      0.00000
      6       1.3501      0.00000
      7       1.3796      0.00000
      8       1.3809      0.00000
      9       1.9109      0.00000
     10       2.2743      0.00000
     11       2.2743      0.00000
     12       2.7144      0.00000
     13       2.7144      0.00000
     14       2.7435      0.00000
     15       2.8569      0.00000
     16       2.9048      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.000  -0.009   0.000
 -4.036  -6.870   0.000  -0.018   0.000
  0.000   0.000  -0.339  -0.000   0.000
 -0.009  -0.018  -0.000  -0.319  -0.000
  0.000   0.000   0.000  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.000   0.372   0.000
 -0.410   0.058  -0.000  -0.053  -0.000
  0.000  -0.000   0.000   0.000   0.000
  0.372  -0.053   0.000   0.048   0.000
  0.000  -0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2020: real time      0.2021
    FORLOC:  cpu time      0.0134: real time      0.0134
    FORNL :  cpu time      0.0201: real time      0.0201
    STRESS:  cpu time      0.1135: real time      0.1135
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1343: real time      0.1343
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73233    -2.73233    16.51019     0.00000     0.00000     0.00000
  Hartree     8.39486     8.39486    10.65154    -0.00000     0.00000    -0.00000
  E(xc)      -5.97847    -5.97847    -5.75842    -0.00000     0.00000    -0.00000
  Local     -15.52346   -15.52346   -29.13041     0.00000    -0.00000     0.00000
  n-local    -5.35675    -5.35675    -6.30463    -0.00000     0.00000     0.00000
  augment     0.27793     0.27793     0.20680     0.00000    -0.00000     0.00000
  Kinetic    20.88143    20.88143    13.77823     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02706    -0.02706    -0.03697     0.00000    -0.00000    -0.00000
  in kB      -0.04336    -0.04336    -0.05923     0.00000    -0.00000    -0.00000
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.01 kB
  Total+kin.     0.069      -0.043      -0.048       0.008      -0.003      -0.036

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.744E-08 0.255E-07 0.205E+02   -.256E-18 -.177E-17 -.256E+02   0.296E-08 0.103E-07 0.506E+01   -.894E-08 -.318E-07 -.483E-05
   0.729E-08 0.253E-07 -.205E+02   -.699E-18 0.687E-18 0.256E+02   0.290E-08 0.100E-07 -.506E+01   -.905E-08 -.318E-07 0.686E-05
 -----------------------------------------------------------------------------------------------
   0.147E-07 0.508E-07 -.270E-05   -.955E-18 -.108E-17 0.000E+00   0.586E-08 0.203E-07 -.266E-06   -.180E-07 -.636E-07 0.203E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.00000      4.62500         0.000000      0.000000      0.003266
      5.00000      5.00000      5.37500         0.000000      0.000000     -0.003267
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243034 eV

  energy  without entropy=       -6.77243034  energy(sigma->0) =       -6.77243034
 


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


    POTLOK:  cpu time      0.1812: real time      0.1812


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


           RANDOM_SEED =            789101                0                0
           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0006: real time      0.0010

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.027804
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.744626 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
    WAVPRE:  cpu time      0.0802: real time      0.0802
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      7.2709: real time      7.2854


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




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


    POTLOK:  cpu time      0.0750: real time      0.0752
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1423: real time      0.1424
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4473: real time      0.4475

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2761405E-04  (-0.2479435E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418875 magnetization 

 Broyden mixing:
  rms(total) = 0.19625E-02    rms(broyden)= 0.19488E-02
  rms(prec ) = 0.21831E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552589
  -Hartree energ DENC   =       -27.44126689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255801
  PAW double counting   =        23.32898045      -23.38037095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151552
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77240258 eV

  energy without entropy =       -6.77240258  energy(sigma->0) =       -6.77240258


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




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


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1258: real time      0.1258
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4273: real time      0.4274

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1242905E-04  (-0.6775217E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.13064E-02    rms(broyden)= 0.13049E-02
  rms(prec ) = 0.14732E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8059
  2.8059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552589
  -Hartree energ DENC   =       -27.44095546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30250901
  PAW double counting   =        23.32894160      -23.38032922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61179326
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77241501 eV

  energy without entropy =       -6.77241501  energy(sigma->0) =       -6.77241501


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




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


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1275: real time      0.1275
    MIXING:  cpu time      0.1217: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4135: real time      0.4137

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7650043E-05  (-0.5322226E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.10953E-03    rms(broyden)= 0.10835E-03
  rms(prec ) = 0.16275E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8477
  1.0258  2.6697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552589
  -Hartree energ DENC   =       -27.44141154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257264
  PAW double counting   =        23.32976160      -23.38115331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140437
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242266 eV

  energy without entropy =       -6.77242266  energy(sigma->0) =       -6.77242266


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




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


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1258: real time      0.1258
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4116: real time      0.4117

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2028050E-05  (-0.4083031E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.57965E-04    rms(broyden)= 0.57868E-04
  rms(prec ) = 0.11318E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1943
  1.0093  3.0954  2.4782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552589
  -Hartree energ DENC   =       -27.44134297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256149
  PAW double counting   =        23.32945839      -23.38084952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146439
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242469 eV

  energy without entropy =       -6.77242469  energy(sigma->0) =       -6.77242469


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




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


    POTLOK:  cpu time      0.0569: real time      0.0569
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1290: real time      0.1290
    MIXING:  cpu time      0.1229: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4172: real time      0.4174

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2756168E-05  (-0.1297546E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.14432E-04    rms(broyden)= 0.14414E-04
  rms(prec ) = 0.32235E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0526
  3.3115  2.6653  1.0017  1.2319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552589
  -Hartree energ DENC   =       -27.44124465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254554
  PAW double counting   =        23.32897365      -23.38036409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155021
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242744 eV

  energy without entropy =       -6.77242744  energy(sigma->0) =       -6.77242744


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




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


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1330: real time      0.1330
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4203: real time      0.4205

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1593847E-05  (-0.3004171E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.11418E-04    rms(broyden)= 0.11417E-04
  rms(prec ) = 0.17790E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3137
  4.1885  2.8553  2.5542  1.0042  0.9664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552589
  -Hartree energ DENC   =       -27.44124948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254549
  PAW double counting   =        23.32902634      -23.38041690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154680
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242904 eV

  energy without entropy =       -6.77242904  energy(sigma->0) =       -6.77242904


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




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


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1644: real time      0.1646

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9937679E-06  (-0.1704411E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552589
  -Hartree energ DENC   =       -27.44127116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254831
  PAW double counting   =        23.32915430      -23.38054511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152870
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243003 eV

  energy without entropy =       -6.77243003  energy(sigma->0) =       -6.77243003


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3765     alpha+bet : -0.0552

 val. band max:      -10.3057643477   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1645555916   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1412087561
 Fermi energy:       -10.2277564811

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1646      0.00000
      3       0.3822      0.00000
      4       0.9550      0.00000
      5       0.9553      0.00000
      6       1.3527      0.00000
      7       1.3848      0.00000
      8       1.3894      0.00000
      9       1.9129      0.00000
     10       2.2824      0.00000
     11       2.2843      0.00000
     12       2.7085      0.00000
     13       2.7170      0.00000
     14       2.7554      0.00000
     15       2.8514      0.00000
     16       2.8787      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.000  -0.009  -0.000
 -4.036  -6.870  -0.000  -0.018  -0.000
 -0.000  -0.000  -0.339   0.000   0.000
 -0.009  -0.018   0.000  -0.319   0.000
 -0.000  -0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.007   0.372   0.002
 -0.410   0.058  -0.001  -0.053  -0.000
  0.007  -0.001   0.000   0.001   0.000
  0.372  -0.053   0.001   0.048   0.000
  0.002  -0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1600: real time      0.1600
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0197: real time      0.0196
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1324: real time      0.1324
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73177    -2.72488    16.50218     0.00203     0.37672     0.10334
  Hartree     8.39492     8.39573    10.65059     0.00023     0.04339     0.01190
  E(xc)      -5.97847    -5.97839    -5.75852     0.00002     0.00433     0.00119
  Local     -15.52386   -15.52873   -29.12474    -0.00143    -0.26485    -0.07265
  n-local    -5.35678    -5.35712    -6.30424    -0.00010    -0.01865    -0.00512
  augment     0.27792     0.27787     0.20682    -0.00001    -0.00140    -0.00038
  Kinetic    20.88122    20.87868    13.78118    -0.00075    -0.13974    -0.03833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02708    -0.02710    -0.03698    -0.00000    -0.00020    -0.00006
  in kB      -0.04338    -0.04342    -0.05924    -0.00000    -0.00032    -0.00009
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.059       0.020      -0.001      -0.000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E+00 0.403E+00 0.205E+02   -.138E+00 -.503E+00 -.255E+02   0.273E-01 0.996E-01 0.506E+01   -.616E-06 -.223E-05 0.526E-05
   -.111E+00 -.403E+00 -.205E+02   0.138E+00 0.503E+00 0.255E+02   -.273E-01 -.996E-01 -.506E+01   0.615E-06 0.223E-05 -.518E-05
 -----------------------------------------------------------------------------------------------
   0.573E-08 0.271E-08 -.801E-07   0.000E+00 0.000E+00 0.000E+00   0.162E-08 0.106E-08 -.174E-07   -.985E-09 -.370E-09 0.739E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99798      4.99262      4.62508         0.000021      0.000071      0.003272
      5.00202      5.00738      5.37492        -0.000021     -0.000071     -0.003272
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243003 eV

  energy  without entropy=       -6.77243003  energy(sigma->0) =       -6.77243003
 d Force =-0.5423623E-07[-0.619E-06, 0.510E-06]  d Energy =-0.3099294E-06 0.256E-06
 d Force = 0.3682722E-06[ 0.399E-02,-0.399E-02]  d Ewald  = 0.3683483E-06-0.761E-10
 


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


    POTLOK:  cpu time      0.1837: real time      0.1837


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.024285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.81 K)
  nose potential ES     =        -0.000013
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748157 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.000 BETA= 0.000
    WAVPRE:  cpu time      0.0764: real time      0.0764
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0091: real time      0.0092
     LOOP+:  cpu time      3.5093: real time      3.5120


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




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


    POTLOK:  cpu time      0.0782: real time      0.0783
    SETDIJ:  cpu time      0.0741: real time      0.0741
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1245: real time      0.1245
    MIXING:  cpu time      0.1272: real time      0.1272
    --------------------------------------------
      LOOP:  cpu time      0.4474: real time      0.4474

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9950822E-06  (-0.4942346E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.91061E-04    rms(broyden)= 0.88627E-04
  rms(prec ) = 0.98260E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552496
  -Hartree energ DENC   =       -27.44124146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254165
  PAW double counting   =        23.32993462      -23.38132758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154865
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243003 eV

  energy without entropy =       -6.77243003  energy(sigma->0) =       -6.77243003


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




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


    POTLOK:  cpu time      0.0618: real time      0.0618
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1852: real time      0.1854

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2018682E-07  (-0.1019573E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552496
  -Hartree energ DENC   =       -27.44120122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253656
  PAW double counting   =        23.32935291      -23.38074469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158496
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243001 eV

  energy without entropy =       -6.77243001  energy(sigma->0) =       -6.77243001


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5947       2 -41.5947
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3756     alpha+bet : -0.0552

 val. band max:      -10.3057924796   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1637484927   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1420439869
 Fermi energy:       -10.2277475054

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1637      0.00000
      3       0.3823      0.00000
      4       0.9547      0.00000
      5       0.9551      0.00000
      6       1.3508      0.00000
      7       1.3872      0.00000
      8       1.3934      0.00000
      9       1.9121      0.00000
     10       2.2867      0.00000
     11       2.2880      0.00000
     12       2.7126      0.00000
     13       2.7158      0.00000
     14       2.7501      0.00000
     15       2.8486      0.00000
     16       2.8849      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.000  -0.009  -0.000
 -4.036  -6.870  -0.001  -0.018  -0.000
 -0.000  -0.001  -0.339   0.001   0.000
 -0.009  -0.018   0.001  -0.319   0.000
 -0.000  -0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.015   0.372   0.004
 -0.410   0.058  -0.002  -0.053  -0.001
  0.015  -0.002   0.000   0.002   0.000
  0.372  -0.053   0.002   0.048   0.001
  0.004  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1607: real time      0.1608
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1230: real time      0.1231
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73009    -2.70253    16.47814     0.00814     0.75300     0.20656
  Hartree     8.39512     8.39837    10.64775     0.00094     0.08672     0.02379
  E(xc)      -5.97845    -5.97812    -5.75882     0.00010     0.00865     0.00237
  Local     -15.52505   -15.54456   -29.10771    -0.00573    -0.52939    -0.14522
  n-local    -5.35687    -5.35822    -6.30305    -0.00040    -0.03728    -0.01023
  augment     0.27790     0.27776     0.20690    -0.00003    -0.00279    -0.00077
  Kinetic    20.88060    20.87036    13.79014    -0.00303    -0.27930    -0.07662
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02709    -0.02718    -0.03690    -0.00001    -0.00040    -0.00011
  in kB      -0.04340    -0.04354    -0.05911    -0.00002    -0.00064    -0.00017
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.059       0.020      -0.003      -0.001

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.221E+00 0.807E+00 0.205E+02   -.276E+00 -.101E+01 -.255E+02   0.546E-01 0.199E+00 0.505E+01   -.243E-07 0.968E-07 -.311E-04
   -.221E+00 -.807E+00 -.205E+02   0.276E+00 0.101E+01 0.255E+02   -.546E-01 -.199E+00 -.505E+01   -.116E-06 -.533E-07 0.317E-04
 -----------------------------------------------------------------------------------------------
   0.107E-05 0.382E-06 -.489E-06   0.000E+00 0.000E+00 0.000E+00   0.302E-06 0.138E-06 -.349E-07   -.140E-06 0.436E-07 0.643E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99595      4.98524      4.62531         0.000045      0.000146      0.003208
      5.00405      5.01476      5.37469        -0.000044     -0.000145     -0.003208
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243001 eV

  energy  without entropy=       -6.77243001  energy(sigma->0) =       -6.77243001
 d Force =-0.2103076E-06[-0.825E-06, 0.404E-06]  d Energy =-0.1887253E-07-0.191E-06
 d Force = 0.9274094E-06[ 0.400E-02,-0.399E-02]  d Ewald  = 0.9275852E-06-0.176E-09
 


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


    POTLOK:  cpu time      0.1551: real time      0.1551


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.024321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.23 K)
  nose potential ES     =        -0.000052
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748157 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
    WAVPRE:  cpu time      0.0770: real time      0.0770
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.4030: real time      1.4049


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




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


    POTLOK:  cpu time      0.0748: real time      0.0749
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1270: real time      0.1270
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4403: real time      0.4405

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3640502E-06  (-0.4749829E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.21277E-04    rms(broyden)= 0.20940E-04
  rms(prec ) = 0.31327E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552349
  -Hartree energ DENC   =       -27.44120879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253827
  PAW double counting   =        23.32953521      -23.38092633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157794
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242967 eV

  energy without entropy =       -6.77242967  energy(sigma->0) =       -6.77242967


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




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


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1790: real time      0.1791

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1378410E-07  (-0.3198309E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552349
  -Hartree energ DENC   =       -27.44126332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254680
  PAW double counting   =        23.32988715      -23.38127832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153191
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242968 eV

  energy without entropy =       -6.77242968  energy(sigma->0) =       -6.77242968


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3749     alpha+bet : -0.0552

 val. band max:      -10.3057659567   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1630824808   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1426834759
 Fermi energy:       -10.2277239625

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1631      0.00000
      3       0.3834      0.00000
      4       0.9534      0.00000
      5       0.9563      0.00000
      6       1.3526      0.00000
      7       1.3840      0.00000
      8       1.3967      0.00000
      9       1.9108      0.00000
     10       2.2866      0.00000
     11       2.2917      0.00000
     12       2.7149      0.00000
     13       2.7193      0.00000
     14       2.7479      0.00000
     15       2.8487      0.00000
     16       2.8844      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.001  -0.009  -0.000
 -4.036  -6.870  -0.001  -0.018  -0.000
 -0.001  -0.001  -0.339   0.001   0.000
 -0.009  -0.018   0.001  -0.319   0.000
 -0.000  -0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.022   0.371   0.006
 -0.410   0.058  -0.003  -0.052  -0.001
  0.022  -0.003   0.000   0.003   0.000
  0.371  -0.052   0.003   0.048   0.001
  0.006  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1497: real time      0.1497
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1221: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72729    -2.66526    16.43807     0.01831     1.12839     0.30953
  Hartree     8.39545     8.40273    10.64306     0.00211     0.12995     0.03565
  E(xc)      -5.97842    -5.97771    -5.75926     0.00021     0.01296     0.00356
  Local     -15.52702   -15.57090   -29.07938    -0.01288    -0.79330    -0.21761
  n-local    -5.35700    -5.36006    -6.30107    -0.00090    -0.05587    -0.01533
  augment     0.27787     0.27759     0.20703    -0.00008    -0.00419    -0.00115
  Kinetic    20.87956    20.85662    13.80490    -0.00681    -0.41855    -0.11481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02710    -0.02725    -0.03691    -0.00003    -0.00060    -0.00016
  in kB      -0.04343    -0.04365    -0.05914    -0.00005    -0.00096    -0.00026
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.059       0.020      -0.005      -0.001

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.332E+00 0.121E+01 0.205E+02   -.414E+00 -.151E+01 -.255E+02   0.819E-01 0.299E+00 0.505E+01   -.300E-07 -.111E-05 -.204E-05
   -.332E+00 -.121E+01 -.205E+02   0.414E+00 0.151E+01 0.255E+02   -.819E-01 -.299E+00 -.505E+01   0.499E-06 0.804E-06 0.153E-05
 -----------------------------------------------------------------------------------------------
   -.541E-06 0.134E-05 0.463E-06   0.000E+00 0.000E+00 0.000E+00   -.184E-06 0.378E-06 -.379E-08   0.469E-06 -.306E-06 -.511E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99393      4.97786      4.62570         0.000070      0.000203      0.003250
      5.00607      5.02214      5.37430        -0.000070     -0.000202     -0.003250
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242968 eV

  energy  without entropy=       -6.77242968  energy(sigma->0) =       -6.77242968
 d Force =-0.2758527E-06[-0.732E-06, 0.180E-06]  d Energy =-0.3300792E-06 0.542E-07
 d Force = 0.1470531E-05[ 0.400E-02,-0.400E-02]  d Ewald  = 0.1470797E-05-0.266E-09
 


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


    POTLOK:  cpu time      0.1552: real time      0.1554


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.024381
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.93 K)
  nose potential ES     =        -0.000116
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748157 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0757: real time      0.0757
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0088
     LOOP+:  cpu time      1.3759: real time      1.3780


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




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


    POTLOK:  cpu time      0.0762: real time      0.0762
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1266: real time      0.1266
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4346: real time      0.4347

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5186766E-06  (-0.4134871E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.10849E-04    rms(broyden)= 0.10075E-04
  rms(prec ) = 0.16514E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552144
  -Hartree energ DENC   =       -27.44129158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255250
  PAW double counting   =        23.33204519      -23.38343567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150746
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242915 eV

  energy without entropy =       -6.77242915  energy(sigma->0) =       -6.77242915


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




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


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1799: real time      0.1799

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1196516E-06  (-0.6131629E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552144
  -Hartree energ DENC   =       -27.44126514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254841
  PAW double counting   =        23.33191637      -23.38330681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152996
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242927 eV

  energy without entropy =       -6.77242927  energy(sigma->0) =       -6.77242927


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3771     alpha+bet : -0.0552

 val. band max:      -10.3057649801   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1647505676   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1410144125
 Fermi energy:       -10.2277519840

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1648      0.00000
      3       0.3839      0.00000
      4       0.9523      0.00000
      5       0.9564      0.00000
      6       1.3524      0.00000
      7       1.3794      0.00000
      8       1.3927      0.00000
      9       1.9083      0.00000
     10       2.2814      0.00000
     11       2.2882      0.00000
     12       2.7141      0.00000
     13       2.7202      0.00000
     14       2.7483      0.00000
     15       2.8468      0.00000
     16       2.8795      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.001  -0.009  -0.000
 -4.036  -6.870  -0.001  -0.018  -0.000
 -0.001  -0.001  -0.339   0.002   0.000
 -0.009  -0.018   0.002  -0.319   0.000
 -0.000  -0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.029   0.371   0.008
 -0.410   0.058  -0.004  -0.052  -0.001
  0.029  -0.004   0.000   0.004   0.000
  0.371  -0.052   0.004   0.047   0.001
  0.008  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1516: real time      0.1517
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0157: real time      0.0158
    MIXING:  cpu time      0.1244: real time      0.1244
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72336    -2.61307    16.38196     0.03256     1.50245     0.41214
  Hartree     8.39591     8.40884    10.63649     0.00375     0.17303     0.04746
  E(xc)      -5.97837    -5.97712    -5.75989     0.00037     0.01726     0.00474
  Local     -15.52980   -15.60780   -29.03972    -0.02289    -1.05628    -0.28975
  n-local    -5.35719    -5.36263    -6.29831    -0.00161    -0.07439    -0.02041
  augment     0.27785     0.27739     0.20723    -0.00012    -0.00558    -0.00153
  Kinetic    20.87811    20.83739    13.82557    -0.01208    -0.55729    -0.15287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02711    -0.02725    -0.03692    -0.00002    -0.00080    -0.00021
  in kB      -0.04344    -0.04366    -0.05916    -0.00003    -0.00128    -0.00034
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.059       0.020      -0.007      -0.002

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.443E+00 0.161E+01 0.204E+02   -.552E+00 -.201E+01 -.255E+02   0.109E+00 0.398E+00 0.504E+01   -.518E-06 -.119E-05 0.103E-04
   -.443E+00 -.161E+01 -.204E+02   0.552E+00 0.201E+01 0.255E+02   -.109E+00 -.398E+00 -.504E+01   0.968E-07 0.122E-05 -.102E-04
 -----------------------------------------------------------------------------------------------
   0.205E-06 -.525E-07 -.937E-07   0.000E+00 0.000E+00 0.000E+00   0.571E-07 -.155E-07 -.680E-08   -.421E-06 0.227E-07 0.126E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99190      4.97048      4.62625         0.000091      0.000234      0.003251
      5.00810      5.02952      5.37375        -0.000091     -0.000234     -0.003251
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242927 eV

  energy  without entropy=       -6.77242927  energy(sigma->0) =       -6.77242927
 d Force = 0.1670910E-07[-0.256E-06, 0.290E-06]  d Energy =-0.4128091E-06 0.430E-06
 d Force = 0.2049435E-05[ 0.402E-02,-0.401E-02]  d Ewald  = 0.2049807E-05-0.372E-09
 


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


    POTLOK:  cpu time      0.1891: real time      0.1895


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772429  see above
  kinetic energy EKIN   =         0.024464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.89 K)
  nose potential ES     =        -0.000204
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748157 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
    WAVPRE:  cpu time      0.0794: real time      0.0794
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.4126: real time      1.4147


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




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


    POTLOK:  cpu time      0.0755: real time      0.0755
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1345: real time      0.1345
    MIXING:  cpu time      0.1236: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4428: real time      0.4430

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6870567E-06  (-0.3252467E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.10882E-04    rms(broyden)= 0.10642E-04
  rms(prec ) = 0.16600E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551882
  -Hartree energ DENC   =       -27.44122648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254333
  PAW double counting   =        23.33391248      -23.38530260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156182
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242984 eV

  energy without entropy =       -6.77242984  energy(sigma->0) =       -6.77242984


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




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


    POTLOK:  cpu time      0.0567: real time      0.0567
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1105633E-06  (-0.2915641E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551882
  -Hartree energ DENC   =       -27.44123510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254427
  PAW double counting   =        23.33380278      -23.38519307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155408
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242995 eV

  energy without entropy =       -6.77242995  energy(sigma->0) =       -6.77242995


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3772     alpha+bet : -0.0552

 val. band max:      -10.3057770410   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1648735640   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1409034771
 Fermi energy:       -10.2277515424

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1649      0.00000
      3       0.3825      0.00000
      4       0.9546      0.00000
      5       0.9558      0.00000
      6       1.3474      0.00000
      7       1.3817      0.00000
      8       1.3947      0.00000
      9       1.9081      0.00000
     10       2.2823      0.00000
     11       2.2917      0.00000
     12       2.7151      0.00000
     13       2.7180      0.00000
     14       2.7491      0.00000
     15       2.8420      0.00000
     16       2.8816      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.001  -0.009  -0.000
 -4.036  -6.870  -0.002  -0.018  -0.000
 -0.001  -0.002  -0.339   0.002   0.000
 -0.009  -0.018   0.002  -0.319   0.001
 -0.000  -0.000   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.037   0.370   0.010
 -0.410   0.058  -0.005  -0.052  -0.001
  0.037  -0.005   0.000   0.005   0.000
  0.370  -0.052   0.005   0.047   0.001
  0.010  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1471: real time      0.1471
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0197
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1233: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71831    -2.54595    16.30978     0.05088     1.87471     0.51425
  Hartree     8.39650     8.41671    10.62804     0.00586     0.21590     0.05922
  E(xc)      -5.97831    -5.97634    -5.76071     0.00058     0.02154     0.00591
  Local     -15.53337   -15.65525   -28.98871    -0.03577    -1.31799    -0.36154
  n-local    -5.35744    -5.36594    -6.29475    -0.00252    -0.09282    -0.02546
  augment     0.27783     0.27715     0.20751    -0.00019    -0.00697    -0.00191
  Kinetic    20.87626    20.81266    13.85219    -0.01886    -0.69537    -0.19075
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02710    -0.02723    -0.03691    -0.00001    -0.00100    -0.00027
  in kB      -0.04341    -0.04362    -0.05914    -0.00001    -0.00161    -0.00043
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.058       0.020      -0.009      -0.002

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.553E+00 0.202E+01 0.204E+02   -.690E+00 -.252E+01 -.254E+02   0.137E+00 0.498E+00 0.503E+01   -.741E-07 -.556E-06 0.253E-05
   -.553E+00 -.202E+01 -.204E+02   0.690E+00 0.252E+01 0.254E+02   -.137E+00 -.498E+00 -.503E+01   0.920E-07 0.321E-06 -.251E-05
 -----------------------------------------------------------------------------------------------
   0.707E-07 0.211E-06 0.853E-08   0.000E+00 0.000E+00 0.000E+00   0.323E-07 0.825E-07 -.638E-08   0.179E-07 -.235E-06 0.217E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98988      4.96309      4.62696         0.000118      0.000268      0.003249
      5.01012      5.03691      5.37304        -0.000118     -0.000268     -0.003249
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242995 eV

  energy  without entropy=       -6.77242995  energy(sigma->0) =       -6.77242995
 d Force = 0.4627368E-06[ 0.155E-06, 0.770E-06]  d Energy = 0.6779684E-06-0.215E-06
 d Force = 0.2619418E-05[ 0.403E-02,-0.403E-02]  d Ewald  = 0.2619899E-05-0.481E-09
 


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


    POTLOK:  cpu time      0.1590: real time      0.1590


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.024570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.12 K)
  nose potential ES     =        -0.000314
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748157 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
    WAVPRE:  cpu time      0.0938: real time      0.0939
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3849: real time      1.3866


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




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


    POTLOK:  cpu time      0.0752: real time      0.0752
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1239: real time      0.1239
    MIXING:  cpu time      0.1236: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4391: real time      0.4392

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5537675E-06  (-0.3292251E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.97117E-05    rms(broyden)= 0.94590E-05
  rms(prec ) = 0.15833E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551564
  -Hartree energ DENC   =       -27.44127875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255003
  PAW double counting   =        23.33579593      -23.38718703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151264
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243039 eV

  energy without entropy =       -6.77243039  energy(sigma->0) =       -6.77243039


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




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


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1659

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1183884E-06  (-0.6958309E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551564
  -Hartree energ DENC   =       -27.44124966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254575
  PAW double counting   =        23.33584513      -23.38723592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153788
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243051 eV

  energy without entropy =       -6.77243051  energy(sigma->0) =       -6.77243051


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3726     alpha+bet : -0.0552

 val. band max:      -10.3057689393   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1616776358   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1440913035
 Fermi energy:       -10.2277060652

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1617      0.00000
      3       0.3812      0.00000
      4       0.9538      0.00000
      5       0.9604      0.00000
      6       1.3508      0.00000
      7       1.3906      0.00000
      8       1.3999      0.00000
      9       1.9218      0.00000
     10       2.2828      0.00000
     11       2.2878      0.00000
     12       2.7131      0.00000
     13       2.7200      0.00000
     14       2.7517      0.00000
     15       2.8544      0.00000
     16       2.8880      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.001  -0.009  -0.000
 -4.036  -6.870  -0.002  -0.018  -0.001
 -0.001  -0.002  -0.338   0.002   0.000
 -0.009  -0.018   0.002  -0.319   0.001
 -0.000  -0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.044   0.369   0.012
 -0.410   0.058  -0.006  -0.052  -0.002
  0.044  -0.006   0.001   0.006   0.000
  0.369  -0.052   0.006   0.047   0.002
  0.012  -0.002   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1484: real time      0.1484
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1121
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1230: real time      0.1230
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71214    -2.46388    16.22153     0.07328     2.24469     0.61573
  Hartree     8.39722     8.42633    10.61768     0.00844     0.25851     0.07091
  E(xc)      -5.97824    -5.97540    -5.76173     0.00084     0.02579     0.00708
  Local     -15.53773   -15.71329   -28.92628    -0.05152    -1.57810    -0.43288
  n-local    -5.35774    -5.36998    -6.29040    -0.00362    -0.11113    -0.03048
  augment     0.27780     0.27685     0.20784    -0.00026    -0.00835    -0.00228
  Kinetic    20.87397    20.78233    13.88477    -0.02718    -0.83261    -0.22839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02712    -0.02730    -0.03685    -0.00001    -0.00120    -0.00032
  in kB      -0.04346    -0.04374    -0.05904    -0.00002    -0.00193    -0.00052
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.058       0.020      -0.010      -0.003

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.664E+00 0.242E+01 0.203E+02   -.828E+00 -.302E+01 -.254E+02   0.164E+00 0.597E+00 0.502E+01   0.319E-06 0.120E-05 -.413E-05
   -.664E+00 -.242E+01 -.203E+02   0.828E+00 0.302E+01 0.254E+02   -.164E+00 -.597E+00 -.502E+01   -.315E-06 -.102E-05 0.407E-05
 -----------------------------------------------------------------------------------------------
   -.746E-08 -.131E-06 0.624E-07   0.000E+00 0.000E+00 0.000E+00   -.700E-08 -.533E-07 0.594E-08   0.429E-08 0.181E-06 -.659E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98785      4.95571      4.62782         0.000135      0.000308      0.003197
      5.01215      5.04429      5.37218        -0.000135     -0.000308     -0.003197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243051 eV

  energy  without entropy=       -6.77243051  energy(sigma->0) =       -6.77243051
 d Force = 0.8095799E-06[ 0.431E-06, 0.119E-05]  d Energy = 0.5615926E-06 0.248E-06
 d Force = 0.3177299E-05[ 0.405E-02,-0.405E-02]  d Ewald  = 0.3177881E-05-0.582E-09
 


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


    POTLOK:  cpu time      0.1569: real time      0.1570


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.024696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.59 K)
  nose potential ES     =        -0.000446
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748157 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0791: real time      0.0791
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3652: real time      1.3670


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




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


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1318: real time      0.1318
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4462: real time      0.4464

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1050894E-06  (-0.7612736E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.10584E-04    rms(broyden)= 0.10311E-04
  rms(prec ) = 0.21279E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551192
  -Hartree energ DENC   =       -27.44120296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253987
  PAW double counting   =        23.33880973      -23.39019997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157552
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243050 eV

  energy without entropy =       -6.77243050  energy(sigma->0) =       -6.77243050


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




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


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0428: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1662: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2490784E-06  (-0.2276405E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551192
  -Hartree energ DENC   =       -27.44125533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254749
  PAW double counting   =        23.33892945      -23.39031999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153071
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243074 eV

  energy without entropy =       -6.77243074  energy(sigma->0) =       -6.77243074


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3788     alpha+bet : -0.0552

 val. band max:      -10.3057653540   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674689263   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1382964277
 Fermi energy:       -10.2278042557

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1675      0.00000
      3       0.3804      0.00000
      4       0.9521      0.00000
      5       0.9580      0.00000
      6       1.3503      0.00000
      7       1.3802      0.00000
      8       1.3896      0.00000
      9       1.9223      0.00000
     10       2.2672      0.00000
     11       2.2794      0.00000
     12       2.7117      0.00000
     13       2.7174      0.00000
     14       2.7477      0.00000
     15       2.8507      0.00000
     16       2.8708      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.001  -0.009  -0.000
 -4.036  -6.870  -0.002  -0.018  -0.001
 -0.001  -0.002  -0.338   0.003   0.000
 -0.009  -0.018   0.003  -0.319   0.001
 -0.000  -0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.051   0.368   0.014
 -0.410   0.058  -0.007  -0.052  -0.002
  0.051  -0.007   0.001   0.007   0.000
  0.368  -0.052   0.007   0.047   0.002
  0.014  -0.002   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1522: real time      0.1522
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1238: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70484    -2.36686    16.11721     0.09977     2.61188     0.71644
  Hartree     8.39808     8.43772    10.60545     0.01149     0.30080     0.08251
  E(xc)      -5.97816    -5.97430    -5.76292     0.00115     0.03001     0.00823
  Local     -15.54289   -15.78190   -28.85251    -0.07014    -1.83625    -0.50368
  n-local    -5.35810    -5.37477    -6.28526    -0.00493    -0.12931    -0.03547
  augment     0.27776     0.27652     0.20823    -0.00036    -0.00972    -0.00265
  Kinetic    20.87129    20.74652    13.92329    -0.03700    -0.96881    -0.26574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02712    -0.02733    -0.03678    -0.00003    -0.00140    -0.00037
  in kB      -0.04345    -0.04378    -0.05893    -0.00004    -0.00224    -0.00060
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.058       0.020      -0.012      -0.003

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.775E+00 0.283E+01 0.203E+02   -.966E+00 -.352E+01 -.253E+02   0.191E+00 0.697E+00 0.501E+01   -.164E-07 0.408E-06 -.763E-05
   -.775E+00 -.283E+01 -.203E+02   0.966E+00 0.352E+01 0.253E+02   -.191E+00 -.697E+00 -.501E+01   0.501E-07 -.622E-06 0.744E-05
 -----------------------------------------------------------------------------------------------
   0.361E-07 0.134E-06 0.275E-06   0.000E+00 0.000E+00 0.000E+00   0.103E-07 0.262E-07 0.386E-07   0.337E-07 -.213E-06 -.189E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98582      4.94832      4.62885         0.000144      0.000375      0.003191
      5.01418      5.05168      5.37115        -0.000144     -0.000375     -0.003191
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243074 eV

  energy  without entropy=       -6.77243074  energy(sigma->0) =       -6.77243074
 d Force = 0.9416407E-06[ 0.428E-06, 0.146E-05]  d Energy = 0.2357793E-06 0.706E-06
 d Force = 0.3720272E-05[ 0.407E-02,-0.407E-02]  d Ewald  = 0.3720958E-05-0.686E-09
 


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


    POTLOK:  cpu time      0.1563: real time      0.1563


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.024842
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.27 K)
  nose potential ES     =        -0.000597
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748156 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0776: real time      0.0776
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3766: real time      1.3784


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




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


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0514: real time      0.0514
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1389: real time      0.1390
    MIXING:  cpu time      0.1239: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4558: real time      0.4560

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7336308E-06  (-0.1060017E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.10732E-04    rms(broyden)= 0.10457E-04
  rms(prec ) = 0.20678E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550768
  -Hartree energ DENC   =       -27.44128602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255257
  PAW double counting   =        23.34231986      -23.39371045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150129
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243123 eV

  energy without entropy =       -6.77243123  energy(sigma->0) =       -6.77243123


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




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


    POTLOK:  cpu time      0.0665: real time      0.0666
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1761: real time      0.1762

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2555032E-06  (-0.8997461E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550768
  -Hartree energ DENC   =       -27.44125168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254728
  PAW double counting   =        23.34224285      -23.39363329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153075
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243148 eV

  energy without entropy =       -6.77243148  energy(sigma->0) =       -6.77243148


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3819     alpha+bet : -0.0552

 val. band max:      -10.3057653769   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1701828587   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1355825182
 Fermi energy:       -10.2278393231

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1702      0.00000
      3       0.3804      0.00000
      4       0.9522      0.00000
      5       0.9552      0.00000
      6       1.3514      0.00000
      7       1.3713      0.00000
      8       1.3862      0.00000
      9       1.9213      0.00000
     10       2.2597      0.00000
     11       2.2758      0.00000
     12       2.7129      0.00000
     13       2.7153      0.00000
     14       2.7447      0.00000
     15       2.8461      0.00000
     16       2.8648      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.001  -0.009  -0.000
 -4.036  -6.870  -0.003  -0.018  -0.001
 -0.001  -0.003  -0.338   0.003   0.000
 -0.009  -0.018   0.003  -0.319   0.001
 -0.000  -0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.059   0.367   0.016
 -0.410   0.058  -0.008  -0.052  -0.002
  0.059  -0.008   0.001   0.007   0.000
  0.367  -0.052   0.007   0.046   0.002
  0.016  -0.002   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1655: real time      0.1655
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1232: real time      0.1232
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.69642    -2.25488    15.99680     0.13033     2.97576     0.81623
  Hartree     8.39907     8.45085    10.59132     0.01501     0.34270     0.09400
  E(xc)      -5.97807    -5.97302    -5.76430     0.00150     0.03419     0.00938
  Local     -15.54885   -15.86109   -28.76736    -0.09163    -2.09207    -0.57384
  n-local    -5.35851    -5.38029    -6.27932    -0.00644    -0.14733    -0.04041
  augment     0.27772     0.27613     0.20867    -0.00048    -0.01107    -0.00302
  Kinetic    20.86816    20.70516    13.96774    -0.04834    -1.10378    -0.30276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02714    -0.02739    -0.03670    -0.00005    -0.00158    -0.00042
  in kB      -0.04349    -0.04388    -0.05880    -0.00008    -0.00253    -0.00067
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.057       0.020      -0.014      -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
 -----------------------------------------------------------------------------------------------
   0.886E+00 0.323E+01 0.202E+02   -.110E+01 -.403E+01 -.252E+02   0.219E+00 0.797E+00 0.499E+01   -.278E-06 -.155E-06 -.348E-05
   -.886E+00 -.323E+01 -.202E+02   0.110E+01 0.403E+01 0.252E+02   -.219E+00 -.797E+00 -.499E+01   0.306E-06 0.320E-07 0.353E-05
 -----------------------------------------------------------------------------------------------
   -.383E-07 0.200E-06 -.363E-07   0.000E+00 0.000E+00 0.000E+00   -.179E-07 0.742E-07 -.288E-07   0.279E-07 -.123E-06 0.568E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98380      4.94093      4.63004         0.000157      0.000446      0.003161
      5.01620      5.05907      5.36996        -0.000157     -0.000446     -0.003161
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243148 eV

  energy  without entropy=       -6.77243148  energy(sigma->0) =       -6.77243148
 d Force = 0.8722218E-06[ 0.286E-06, 0.146E-05]  d Energy = 0.7400557E-06 0.132E-06
 d Force = 0.4244933E-05[ 0.410E-02,-0.409E-02]  d Ewald  = 0.4245717E-05-0.784E-09
 


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


    POTLOK:  cpu time      0.1586: real time      0.1587


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.025004
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.16 K)
  nose potential ES     =        -0.000764
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748156 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0733: real time      0.0733
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.4072: real time      1.4091


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




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


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1253: real time      0.1253
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4491: real time      0.4493

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1463764E-05  (-0.1686381E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.59854E-05    rms(broyden)= 0.54905E-05
  rms(prec ) = 0.93228E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550293
  -Hartree energ DENC   =       -27.44121291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254156
  PAW double counting   =        23.34559411      -23.39698429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156052
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243269 eV

  energy without entropy =       -6.77243269  energy(sigma->0) =       -6.77243269


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




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


    POTLOK:  cpu time      0.0567: real time      0.0567
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1658: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1337449E-06  (-0.7416610E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550293
  -Hartree energ DENC   =       -27.44124311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254587
  PAW double counting   =        23.34563087      -23.39702123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153458
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243283 eV

  energy without entropy =       -6.77243283  energy(sigma->0) =       -6.77243283


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3801     alpha+bet : -0.0552

 val. band max:      -10.3057672897   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1675140543   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1382532354
 Fermi energy:       -10.2278271524

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1675      0.00000
      3       0.3819      0.00000
      4       0.9506      0.00000
      5       0.9577      0.00000
      6       1.3599      0.00000
      7       1.3687      0.00000
      8       1.3850      0.00000
      9       1.9190      0.00000
     10       2.2648      0.00000
     11       2.2822      0.00000
     12       2.7103      0.00000
     13       2.7231      0.00000
     14       2.7439      0.00000
     15       2.8456      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
 -2.342  -4.036  -0.002  -0.009  -0.000
 -4.036  -6.870  -0.003  -0.018  -0.001
 -0.002  -0.003  -0.338   0.003   0.000
 -0.009  -0.018   0.003  -0.320   0.001
 -0.000  -0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.066   0.366   0.018
 -0.410   0.058  -0.009  -0.052  -0.003
  0.066  -0.009   0.001   0.008   0.000
  0.366  -0.052   0.008   0.046   0.002
  0.018  -0.003   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1561: real time      0.1561
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1254: real time      0.1254
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68687    -2.12796    15.86034     0.16497     3.33577     0.91496
  Hartree     8.40019     8.46574    10.57532     0.01900     0.38417     0.10537
  E(xc)      -5.97795    -5.97156    -5.76586     0.00190     0.03833     0.01051
  Local     -15.55559   -15.95084   -28.67087    -0.11598    -2.34517    -0.64325
  n-local    -5.35897    -5.38654    -6.27260    -0.00816    -0.16515    -0.04530
  augment     0.27767     0.27566     0.20918    -0.00062    -0.01240    -0.00339
  Kinetic    20.86465    20.65833    14.01812    -0.06119    -1.23732    -0.33938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02713    -0.02745    -0.03663    -0.00008    -0.00177    -0.00047
  in kB      -0.04347    -0.04398    -0.05868    -0.00012    -0.00284    -0.00076
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.056       0.020      -0.016      -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
 -----------------------------------------------------------------------------------------------
   0.997E+00 0.363E+01 0.201E+02   -.124E+01 -.453E+01 -.251E+02   0.246E+00 0.896E+00 0.497E+01   -.371E-06 -.879E-06 0.195E-05
   -.997E+00 -.363E+01 -.201E+02   0.124E+01 0.453E+01 0.251E+02   -.246E+00 -.896E+00 -.497E+01   0.353E-06 0.976E-06 -.176E-05
 -----------------------------------------------------------------------------------------------
   0.425E-08 -.308E-06 -.254E-06   0.000E+00 0.000E+00 0.000E+00   0.923E-08 -.107E-06 -.141E-07   -.178E-07 0.976E-07 0.192E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98177      4.93354      4.63139         0.000185      0.000538      0.003154
      5.01823      5.06646      5.36861        -0.000185     -0.000538     -0.003154
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243283 eV

  energy  without entropy=       -6.77243283  energy(sigma->0) =       -6.77243283
 d Force = 0.5687345E-06[-0.179E-06, 0.132E-05]  d Energy = 0.1342005E-05-0.773E-06
 d Force = 0.4748302E-05[ 0.413E-02,-0.412E-02]  d Ewald  = 0.4749184E-05-0.882E-09
 


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


    POTLOK:  cpu time      0.1654: real time      0.1654


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772433  see above
  kinetic energy EKIN   =         0.025180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.21 K)
  nose potential ES     =        -0.000946
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748157 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0734: real time      0.0735
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3896: real time      1.3915


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




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


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1254: real time      0.1254
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4490: real time      0.4491

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1322223E-05  (-0.2058089E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.10748E-04    rms(broyden)= 0.10491E-04
  rms(prec ) = 0.22690E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549770
  -Hartree energ DENC   =       -27.44126026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254995
  PAW double counting   =        23.34882016      -23.40021067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151467
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243137 eV

  energy without entropy =       -6.77243137  energy(sigma->0) =       -6.77243137


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




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


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1731: real time      0.1732

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3788520E-06  (-0.4473716E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549770
  -Hartree energ DENC   =       -27.44119932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254059
  PAW double counting   =        23.34870420      -23.40009437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156699
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243175 eV

  energy without entropy =       -6.77243175  energy(sigma->0) =       -6.77243175


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3816     alpha+bet : -0.0552

 val. band max:      -10.3057834932   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1686882079   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1370952854
 Fermi energy:       -10.2278128375

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1687      0.00000
      3       0.3837      0.00000
      4       0.9496      0.00000
      5       0.9567      0.00000
      6       1.3503      0.00000
      7       1.3695      0.00000
      8       1.3884      0.00000
      9       1.9038      0.00000
     10       2.2730      0.00000
     11       2.2847      0.00000
     12       2.7094      0.00000
     13       2.7229      0.00000
     14       2.7453      0.00000
     15       2.8434      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
 -2.342  -4.036  -0.002  -0.009  -0.000
 -4.036  -6.870  -0.004  -0.018  -0.001
 -0.002  -0.004  -0.338   0.004   0.000
 -0.009  -0.018   0.004  -0.320   0.001
 -0.000  -0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.073   0.364   0.020
 -0.410   0.058  -0.010  -0.051  -0.003
  0.073  -0.010   0.002   0.009   0.001
  0.364  -0.051   0.009   0.046   0.003
  0.020  -0.003   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1411: real time      0.1412
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1139: real time      0.1139
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1201: real time      0.1201
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67621    -1.98614    15.70784     0.20368     3.69132     1.01246
  Hartree     8.40144     8.48237    10.55744     0.02346     0.42511     0.11660
  E(xc)      -5.97783    -5.96994    -5.76760     0.00234     0.04242     0.01163
  Local     -15.56314   -16.05113   -28.56304    -0.14319    -2.59513    -0.71180
  n-local    -5.35950    -5.39353    -6.26508    -0.01007    -0.18275    -0.05013
  augment     0.27764     0.27511     0.20974    -0.00076    -0.01372    -0.00376
  Kinetic    20.86072    20.60597    14.07442    -0.07554    -1.36919    -0.37554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02712    -0.02755    -0.03652    -0.00009    -0.00195    -0.00053
  in kB      -0.04346    -0.04414    -0.05852    -0.00014    -0.00313    -0.00085
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.028      -0.055       0.020      -0.018      -0.005

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E+01 0.404E+01 0.201E+02   -.138E+01 -.503E+01 -.250E+02   0.273E+00 0.996E+00 0.495E+01   -.545E-06 -.282E-05 0.348E-06
   -.111E+01 -.404E+01 -.201E+02   0.138E+01 0.503E+01 0.250E+02   -.273E+00 -.996E+00 -.495E+01   0.685E-06 0.291E-05 -.149E-06
 -----------------------------------------------------------------------------------------------
   -.663E-07 -.201E-06 -.342E-06   0.000E+00 0.000E+00 0.000E+00   -.244E-08 -.371E-07 -.387E-07   0.140E-06 0.913E-07 0.199E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97975      4.92615      4.63290         0.000214      0.000622      0.003098
      5.02025      5.07385      5.36710        -0.000213     -0.000622     -0.003099
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243175 eV

  energy  without entropy=       -6.77243175  energy(sigma->0) =       -6.77243175
 d Force = 0.9738232E-07[-0.666E-06, 0.860E-06]  d Energy =-0.1077116E-05 0.117E-05
 d Force = 0.5226691E-05[ 0.416E-02,-0.415E-02]  d Ewald  = 0.5227669E-05-0.978E-09
 


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


    POTLOK:  cpu time      0.1582: real time      0.1582


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772432  see above
  kinetic energy EKIN   =         0.025369
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.39 K)
  nose potential ES     =        -0.001138
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748156 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0748: real time      0.0748
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3715: real time      1.3732


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




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


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1267: real time      0.1267
    MIXING:  cpu time      0.1222: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4492: real time      0.4495

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2027049E-05  (-0.2204891E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.15030E-04    rms(broyden)= 0.14828E-04
  rms(prec ) = 0.36033E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549203
  -Hartree energ DENC   =       -27.44115546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253643
  PAW double counting   =        23.35132880      -23.40271876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159882
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242934 eV

  energy without entropy =       -6.77242934  energy(sigma->0) =       -6.77242934


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




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


    POTLOK:  cpu time      0.0574: real time      0.0574
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0500: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1737: real time      0.1738

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5558622E-06  (-0.4316647E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549203
  -Hartree energ DENC   =       -27.44122787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254662
  PAW double counting   =        23.35147233      -23.40286265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153679
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242990 eV

  energy without entropy =       -6.77242990  energy(sigma->0) =       -6.77242990


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3875     alpha+bet : -0.0552

 val. band max:      -10.3057683961   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1739452824   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1318231137
 Fermi energy:       -10.2278017848

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1739      0.00000
      3       0.3838      0.00000
      4       0.9495      0.00000
      5       0.9525      0.00000
      6       1.3337      0.00000
      7       1.3688      0.00000
      8       1.3865      0.00000
      9       1.8889      0.00000
     10       2.2698      0.00000
     11       2.2838      0.00000
     12       2.7092      0.00000
     13       2.7171      0.00000
     14       2.7418      0.00000
     15       2.8267      0.00000
     16       2.8717      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.002  -0.009  -0.001
 -4.036  -6.870  -0.004  -0.018  -0.001
 -0.002  -0.004  -0.338   0.004   0.000
 -0.009  -0.018   0.004  -0.320   0.001
 -0.001  -0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.081   0.363   0.022
 -0.410   0.058  -0.011  -0.051  -0.003
  0.081  -0.011   0.002   0.010   0.001
  0.363  -0.051   0.010   0.045   0.003
  0.022  -0.003   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1404: real time      0.1405
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1200: real time      0.1200
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.66442    -1.82948    15.53939     0.24644     4.04178     1.10856
  Hartree     8.40282     8.50074    10.53768     0.02838     0.46547     0.12767
  E(xc)      -5.97770    -5.96815    -5.76953     0.00283     0.04644     0.01274
  Local     -15.57146   -16.16192   -28.44392    -0.17325    -2.84152    -0.77936
  n-local    -5.36007    -5.40125    -6.25678    -0.01219    -0.20010    -0.05488
  augment     0.27760     0.27451     0.21037    -0.00091    -0.01503    -0.00413
  Kinetic    20.85638    20.54814    14.13661    -0.09140    -1.49918    -0.41119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02712    -0.02766    -0.03643    -0.00010    -0.00214    -0.00059
  in kB      -0.04345    -0.04431    -0.05836    -0.00016    -0.00343    -0.00095
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.028      -0.055       0.020      -0.020      -0.005

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.122E+01 0.444E+01 0.200E+02   -.152E+01 -.554E+01 -.249E+02   0.301E+00 0.110E+01 0.493E+01   -.118E-06 -.254E-05 0.808E-05
   -.122E+01 -.444E+01 -.200E+02   0.152E+01 0.554E+01 0.249E+02   -.301E+00 -.110E+01 -.493E+01   0.270E-06 0.245E-05 -.834E-05
 -----------------------------------------------------------------------------------------------
   -.241E-06 0.157E-06 0.355E-06   0.000E+00 0.000E+00 0.000E+00   -.890E-07 0.165E-07 0.485E-07   0.152E-06 -.888E-07 -.252E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97772      4.91877      4.63458         0.000245      0.000697      0.003047
      5.02228      5.08123      5.36542        -0.000246     -0.000697     -0.003047
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242990 eV

  energy  without entropy=       -6.77242990  energy(sigma->0) =       -6.77242990
 d Force =-0.3388312E-06[-0.105E-05, 0.368E-06]  d Energy =-0.1850039E-05 0.151E-05
 d Force = 0.5676663E-05[ 0.419E-02,-0.418E-02]  d Ewald  = 0.5667797E-05 0.887E-08
 


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


    POTLOK:  cpu time      0.1581: real time      0.1582


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.025565
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.67 K)
  nose potential ES     =        -0.001338
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748154 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3717: real time      1.3737


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




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


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0498: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1278: real time      0.1278
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4427: real time      0.4428

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5235239E-06  (-0.1844185E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.98892E-05    rms(broyden)= 0.95623E-05
  rms(prec ) = 0.27599E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548594
  -Hartree energ DENC   =       -27.44131007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255842
  PAW double counting   =        23.35358949      -23.40498022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145986
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242987 eV

  energy without entropy =       -6.77242987  energy(sigma->0) =       -6.77242987


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




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


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0675: real time      0.0675
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1675: real time      0.1675

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3244340E-06  (-0.6195862E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548594
  -Hartree energ DENC   =       -27.44126540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255141
  PAW double counting   =        23.35352135      -23.40491179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149813
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243019 eV

  energy without entropy =       -6.77243019  energy(sigma->0) =       -6.77243019


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3853     alpha+bet : -0.0552

 val. band max:      -10.3057490665   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719476061   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1338014604
 Fermi energy:       -10.2277299287

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1719      0.00000
      3       0.3825      0.00000
      4       0.9506      0.00000
      5       0.9545      0.00000
      6       1.3272      0.00000
      7       1.3797      0.00000
      8       1.3901      0.00000
      9       1.8890      0.00000
     10       2.2752      0.00000
     11       2.2860      0.00000
     12       2.7103      0.00000
     13       2.7137      0.00000
     14       2.7451      0.00000
     15       2.8205      0.00000
     16       2.8806      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.002  -0.009  -0.001
 -4.036  -6.870  -0.004  -0.018  -0.001
 -0.002  -0.004  -0.338   0.005   0.000
 -0.009  -0.018   0.005  -0.320   0.001
 -0.001  -0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.088   0.361   0.024
 -0.410   0.058  -0.012  -0.051  -0.003
  0.088  -0.012   0.003   0.011   0.001
  0.361  -0.051   0.011   0.045   0.003
  0.024  -0.003   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1684: real time      0.1693
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1128: real time      0.1129
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1207: real time      0.1208
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65153    -1.65806    15.35507     0.29322     4.38652     1.20309
  Hartree     8.40432     8.52084    10.51605     0.03377     0.50517     0.13855
  E(xc)      -5.97756    -5.96620    -5.77164     0.00337     0.05041     0.01382
  Local     -15.58057   -16.28313   -28.31355    -0.20614    -3.08388    -0.84581
  n-local    -5.36069    -5.40969    -6.24769    -0.01450    -0.21716    -0.05956
  augment     0.27754     0.27386     0.21105    -0.00109    -0.01631    -0.00448
  Kinetic    20.85158    20.48482    14.20463    -0.10875    -1.62706    -0.44625
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02716    -0.02782    -0.03633    -0.00012    -0.00231    -0.00064
  in kB      -0.04352    -0.04457    -0.05821    -0.00019    -0.00370    -0.00103
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.028      -0.054       0.020      -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
 -----------------------------------------------------------------------------------------------
   0.133E+01 0.484E+01 0.199E+02   -.166E+01 -.604E+01 -.248E+02   0.328E+00 0.120E+01 0.490E+01   0.651E-06 0.775E-06 0.156E-04
   -.133E+01 -.484E+01 -.199E+02   0.166E+01 0.604E+01 0.248E+02   -.328E+00 -.120E+01 -.490E+01   -.762E-06 -.769E-06 -.158E-04
 -----------------------------------------------------------------------------------------------
   0.931E-07 -.440E-07 0.188E-06   0.000E+00 0.000E+00 0.000E+00   0.346E-07 -.215E-07 0.295E-07   -.110E-06 0.618E-08 -.179E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97570      4.91139      4.63643         0.000267      0.000720      0.002944
      5.02430      5.08861      5.36357        -0.000267     -0.000720     -0.002944
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243019 eV

  energy  without entropy=       -6.77243019  energy(sigma->0) =       -6.77243019
 d Force =-0.4199589E-06[-0.824E-06,-0.160E-07]  d Energy = 0.2920957E-06-0.712E-06
 d Force = 0.6094442E-05[ 0.423E-02,-0.421E-02]  d Ewald  = 0.6095591E-05-0.115E-08
 


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


    POTLOK:  cpu time      0.1660: real time      0.1661


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.025768
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.03 K)
  nose potential ES     =        -0.001543
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748155 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      0.0742: real time      0.0742
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3939: real time      1.3964


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




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


    POTLOK:  cpu time      0.0751: real time      0.0751
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0497: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1260: real time      0.1260
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4397: real time      0.4399

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1024844E-05  (-0.1462705E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.12118E-04    rms(broyden)= 0.11858E-04
  rms(prec ) = 0.19867E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547946
  -Hartree energ DENC   =       -27.44111886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252883
  PAW double counting   =        23.35454442      -23.40593370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61161747
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243089 eV

  energy without entropy =       -6.77243089  energy(sigma->0) =       -6.77243089


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




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


    POTLOK:  cpu time      0.0560: real time      0.0562
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1727: real time      0.1728

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2410861E-06  (-0.1051895E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547946
  -Hartree energ DENC   =       -27.44118273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253804
  PAW double counting   =        23.35465144      -23.40604122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156256
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243113 eV

  energy without entropy =       -6.77243113  energy(sigma->0) =       -6.77243113


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3770     alpha+bet : -0.0552

 val. band max:      -10.3057812795   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1657185701   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1400627094
 Fermi energy:       -10.2277798136

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1657      0.00000
      3       0.3802      0.00000
      4       0.9513      0.00000
      5       0.9603      0.00000
      6       1.3470      0.00000
      7       1.3855      0.00000
      8       1.3959      0.00000
      9       1.9183      0.00000
     10       2.2696      0.00000
     11       2.2853      0.00000
     12       2.7094      0.00000
     13       2.7156      0.00000
     14       2.7514      0.00000
     15       2.8549      0.00000
     16       2.8776      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.002  -0.009  -0.001
 -4.036  -6.870  -0.005  -0.017  -0.001
 -0.002  -0.005  -0.337   0.005   0.000
 -0.009  -0.017   0.005  -0.320   0.001
 -0.001  -0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.095   0.359   0.026
 -0.410   0.058  -0.013  -0.051  -0.004
  0.095  -0.013   0.003   0.012   0.001
  0.359  -0.051   0.012   0.044   0.003
  0.026  -0.004   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1430: real time      0.1430
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -2.63755    -1.47200    15.15502     0.34399     4.72487     1.29585
  Hartree     8.40598     8.54266    10.49261     0.03962     0.54414     0.14924
  E(xc)      -5.97738    -5.96405    -5.77391     0.00395     0.05430     0.01489
  Local     -15.59046   -16.41470   -28.17212    -0.24184    -3.32176    -0.91103
  n-local    -5.36139    -5.41887    -6.23784    -0.01701    -0.23391    -0.06416
  augment     0.27749     0.27317     0.21178    -0.00128    -0.01755    -0.00482
  Kinetic    20.84646    20.41619    14.27848    -0.12758    -1.75257    -0.48066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02711    -0.02785    -0.03623    -0.00015    -0.00249    -0.00069
  in kB      -0.04344    -0.04462    -0.05805    -0.00023    -0.00399    -0.00111
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.027      -0.053       0.020      -0.024      -0.007

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E+01 0.525E+01 0.198E+02   -.179E+01 -.654E+01 -.246E+02   0.355E+00 0.129E+01 0.488E+01   -.105E-05 -.328E-05 -.185E-04
   -.144E+01 -.525E+01 -.198E+02   0.179E+01 0.654E+01 0.246E+02   -.355E+00 -.129E+01 -.488E+01   0.109E-05 0.343E-05 0.190E-04
 -----------------------------------------------------------------------------------------------
   -.109E-06 -.963E-07 -.591E-06   0.000E+00 0.000E+00 0.000E+00   -.351E-07 0.931E-08 -.713E-07   0.387E-07 0.146E-06 0.473E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97368      4.90403      4.63845         0.000276      0.000719      0.002936
      5.02632      5.09597      5.36155        -0.000276     -0.000719     -0.002936
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243113 eV

  energy  without entropy=       -6.77243113  energy(sigma->0) =       -6.77243113
 d Force = 0.1532396E-06[ 0.123E-06, 0.183E-06]  d Energy = 0.9414960E-06-0.788E-06
 d Force = 0.6476750E-05[ 0.426E-02,-0.425E-02]  d Ewald  = 0.6477976E-05-0.123E-08
 


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


    POTLOK:  cpu time      0.1558: real time      0.1559


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.025975
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.43 K)
  nose potential ES     =        -0.001749
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748156 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0760: real time      0.0760
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3645: real time      1.3664


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




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


    POTLOK:  cpu time      0.0755: real time      0.0755
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1259: real time      0.1259
    MIXING:  cpu time      0.1332: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time      0.4505: real time      0.4506

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2073640E-05  (-0.2272819E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.13120E-04    rms(broyden)= 0.12875E-04
  rms(prec ) = 0.45057E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547263
  -Hartree energ DENC   =       -27.44130842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255944
  PAW double counting   =        23.35516649      -23.40655727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144811
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242882 eV

  energy without entropy =       -6.77242882  energy(sigma->0) =       -6.77242882


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




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


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0432: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6868976E-06  (-0.2846939E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547263
  -Hartree energ DENC   =       -27.44128980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255614
  PAW double counting   =        23.35509585      -23.40648643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146432
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242951 eV

  energy without entropy =       -6.77242951  energy(sigma->0) =       -6.77242951


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3882     alpha+bet : -0.0552

 val. band max:      -10.3057321585   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1762474117   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1294847469
 Fermi energy:       -10.2278626207

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1762      0.00000
      3       0.3778      0.00000
      4       0.9500      0.00000
      5       0.9576      0.00000
      6       1.3428      0.00000
      7       1.3626      0.00000
      8       1.3812      0.00000
      9       1.9159      0.00000
     10       2.2494      0.00000
     11       2.2662      0.00000
     12       2.7059      0.00000
     13       2.7133      0.00000
     14       2.7462      0.00000
     15       2.8361      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
 -2.342  -4.036  -0.002  -0.009  -0.001
 -4.036  -6.870  -0.005  -0.017  -0.001
 -0.002  -0.005  -0.337   0.005   0.000
 -0.009  -0.017   0.005  -0.321   0.001
 -0.001  -0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.103   0.357   0.028
 -0.410   0.058  -0.014  -0.050  -0.004
  0.103  -0.014   0.004   0.013   0.001
  0.357  -0.050   0.013   0.044   0.003
  0.028  -0.004   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1380: real time      0.1380
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.62247    -1.27147    14.93941     0.39871     5.05613     1.38667
  Hartree     8.40773     8.56616    10.46731     0.04592     0.58229     0.15970
  E(xc)      -5.97723    -5.96178    -5.77640     0.00458     0.05810     0.01593
  Local     -15.60111   -16.55649   -28.01963    -0.28031    -3.55464    -0.97488
  n-local    -5.36212    -5.42874    -6.22720    -0.01972    -0.25031    -0.06865
  augment     0.27743     0.27244     0.21256    -0.00148    -0.01878    -0.00516
  Kinetic    20.84085    20.34214    14.35802    -0.14788    -1.87544    -0.51434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02718    -0.02799    -0.03618    -0.00017    -0.00264    -0.00073
  in kB      -0.04355    -0.04484    -0.05796    -0.00028    -0.00423    -0.00117
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.027      -0.052       0.019      -0.026      -0.007

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.155E+01 0.565E+01 0.196E+02   -.193E+01 -.704E+01 -.245E+02   0.382E+00 0.139E+01 0.485E+01   0.945E-06 0.684E-05 0.166E-05
   -.155E+01 -.565E+01 -.196E+02   0.193E+01 0.704E+01 0.245E+02   -.382E+00 -.139E+01 -.485E+01   -.108E-05 -.680E-05 -.194E-05
 -----------------------------------------------------------------------------------------------
   0.166E-06 -.308E-07 0.329E-06   0.000E+00 0.000E+00 0.000E+00   0.534E-07 -.300E-07 0.418E-07   -.131E-06 0.373E-07 -.281E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97166      4.89667      4.64063         0.000277      0.000694      0.002882
      5.02834      5.10333      5.35937        -0.000277     -0.000694     -0.002882
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242951 eV

  energy  without entropy=       -6.77242951  energy(sigma->0) =       -6.77242951
 d Force = 0.1210291E-05[ 0.128E-05, 0.114E-05]  d Energy =-0.1627829E-05 0.284E-05
 d Force = 0.6819413E-05[ 0.429E-02,-0.428E-02]  d Ewald  = 0.6830436E-05-0.110E-07
 


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


    POTLOK:  cpu time      0.1562: real time      0.1563


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.026182
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.83 K)
  nose potential ES     =        -0.001953
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 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      0.0772: real time      0.0772
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      1.3647: real time      1.3666


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




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


    POTLOK:  cpu time      0.0756: real time      0.0756
    SETDIJ:  cpu time      0.0658: real time      0.0660
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1233: real time      0.1233
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4343: real time      0.4345

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4605980E-05  (-0.5005130E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.36197E-04    rms(broyden)= 0.36100E-04
  rms(prec ) = 0.45201E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546551
  -Hartree energ DENC   =       -27.44090754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30250075
  PAW double counting   =        23.35359563      -23.40498271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61179148
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243342 eV

  energy without entropy =       -6.77243342  energy(sigma->0) =       -6.77243342


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




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


    POTLOK:  cpu time      0.0571: real time      0.0571
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1665: real time      0.1667

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5347876E-06  (-0.1592490E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546551
  -Hartree energ DENC   =       -27.44107805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252500
  PAW double counting   =        23.35405184      -23.40544046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61164422
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243396 eV

  energy without entropy =       -6.77243396  energy(sigma->0) =       -6.77243396


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3837     alpha+bet : -0.0552

 val. band max:      -10.3058221085   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1703359800   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1354861285
 Fermi energy:       -10.2279122077

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1703      0.00000
      3       0.3817      0.00000
      4       0.9489      0.00000
      5       0.9584      0.00000
      6       1.3498      0.00000
      7       1.3636      0.00000
      8       1.3875      0.00000
      9       1.9094      0.00000
     10       2.2582      0.00000
     11       2.2816      0.00000
     12       2.7044      0.00000
     13       2.7217      0.00000
     14       2.7476      0.00000
     15       2.8472      0.00000
     16       2.8620      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.003  -0.009  -0.001
 -4.036  -6.870  -0.005  -0.017  -0.001
 -0.003  -0.005  -0.337   0.006   0.000
 -0.009  -0.017   0.006  -0.321   0.002
 -0.001  -0.001   0.000   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.110   0.354   0.030
 -0.410   0.058  -0.016  -0.050  -0.004
  0.110  -0.016   0.004   0.013   0.001
  0.354  -0.050   0.013   0.043   0.004
  0.030  -0.004   0.001   0.004   0.000


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


    CHARGE:  cpu time      0.1387: real time      0.1387
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1112: real time      0.1112
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1239: real time      0.1240
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.60632    -1.05667    14.70845     0.45732     5.37961     1.47533
  Hartree     8.40965     8.59139    10.44025     0.05267     0.61955     0.16991
  E(xc)      -5.97701    -5.95928    -5.77901     0.00526     0.06182     0.01695
  Local     -15.61255   -16.70841   -27.85635    -0.32151    -3.78207    -1.03722
  n-local    -5.36293    -5.43934    -6.21584    -0.02262    -0.26632    -0.07304
  augment     0.27737     0.27168     0.21339    -0.00170    -0.01998    -0.00548
  Kinetic    20.83498    20.26291    14.44337    -0.16962    -1.99543    -0.54723
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02706    -0.02798    -0.03599    -0.00020    -0.00282    -0.00078
  in kB      -0.04335    -0.04483    -0.05766    -0.00033    -0.00451    -0.00125
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.027      -0.050       0.019      -0.027      -0.008

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.166E+01 0.605E+01 0.195E+02   -.207E+01 -.754E+01 -.243E+02   0.409E+00 0.149E+01 0.482E+01   -.360E-05 -.143E-04 -.432E-04
   -.166E+01 -.605E+01 -.195E+02   0.207E+01 0.754E+01 0.243E+02   -.409E+00 -.149E+01 -.482E+01   0.389E-05 0.140E-04 0.442E-04
 -----------------------------------------------------------------------------------------------
   -.252E-06 0.827E-07 -.127E-05   0.000E+00 0.000E+00 0.000E+00   -.715E-07 0.125E-06 -.158E-06   0.293E-06 -.256E-06 0.988E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96965      4.88934      4.64299         0.000286      0.000745      0.002959
      5.03035      5.11066      5.35701        -0.000286     -0.000746     -0.002959
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243396 eV

  energy  without entropy=       -6.77243396  energy(sigma->0) =       -6.77243396
 d Force = 0.2073402E-05[ 0.186E-05, 0.229E-05]  d Energy = 0.4453870E-05-0.238E-05
 d Force = 0.7119529E-05[ 0.433E-02,-0.431E-02]  d Ewald  = 0.7120887E-05-0.136E-08
 


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


    POTLOK:  cpu time      0.1556: real time      0.1557


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772434  see above
  kinetic energy EKIN   =         0.026386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.20 K)
  nose potential ES     =        -0.002152
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748155 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0756: real time      0.0756
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.3474: real time      1.3495


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




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


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0501: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1217: real time      0.1217
    MIXING:  cpu time      0.1221: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4373: real time      0.4375

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2642000E-07  (-0.5382465E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418903 magnetization 

 Broyden mixing:
  rms(total) = 0.41484E-04    rms(broyden)= 0.41411E-04
  rms(prec ) = 0.63664E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545813
  -Hartree energ DENC   =       -27.44149932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258924
  PAW double counting   =        23.35391785      -23.40531060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61127513
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243340 eV

  energy without entropy =       -6.77243340  energy(sigma->0) =       -6.77243340


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




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


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7667104E-06  (-0.2026621E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418903 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545813
  -Hartree energ DENC   =       -27.44126219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255368
  PAW double counting   =        23.35335646      -23.40474742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147926
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243416 eV

  energy without entropy =       -6.77243416  energy(sigma->0) =       -6.77243416


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3897     alpha+bet : -0.0552

 val. band max:      -10.3057396295   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1758776797   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1298619498
 Fermi energy:       -10.2278013057

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1759      0.00000
      3       0.3841      0.00000
      4       0.9463      0.00000
      5       0.9531      0.00000
      6       1.3384      0.00000
      7       1.3608      0.00000
      8       1.3823      0.00000
      9       1.8932      0.00000
     10       2.2612      0.00000
     11       2.2768      0.00000
     12       2.7052      0.00000
     13       2.7201      0.00000
     14       2.7385      0.00000
     15       2.8299      0.00000
     16       2.8669      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.003  -0.008  -0.001
 -4.036  -6.870  -0.006  -0.017  -0.002
 -0.003  -0.006  -0.337   0.006   0.001
 -0.008  -0.017   0.006  -0.321   0.002
 -0.001  -0.002   0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.117   0.352   0.032
 -0.410   0.058  -0.017  -0.050  -0.005
  0.117  -0.017   0.005   0.014   0.001
  0.352  -0.050   0.014   0.043   0.004
  0.032  -0.005   0.001   0.004   0.000


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


    CHARGE:  cpu time      0.1434: real time      0.1434
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1221: real time      0.1221
    FORHAR:  cpu time      0.0160: real time      0.0161
    MIXING:  cpu time      0.1240: real time      0.1240
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.58913    -0.82785    14.46243     0.51975     5.69457     1.56166
  Hartree     8.41164     8.61820    10.41136     0.05986     0.65581     0.17985
  E(xc)      -5.97685    -5.95671    -5.78185     0.00597     0.06543     0.01794
  Local     -15.62469   -16.87020   -27.68231    -0.36540    -4.00347    -1.09790
  n-local    -5.36375    -5.45059    -6.20369    -0.02571    -0.28191    -0.07731
  augment     0.27731     0.27086     0.21428    -0.00193    -0.02115    -0.00580
  Kinetic    20.82852    20.17832    14.53414    -0.19277    -2.11223    -0.57924
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02720    -0.02823    -0.03590    -0.00023    -0.00294    -0.00081
  in kB      -0.04358    -0.04523    -0.05753    -0.00037    -0.00471    -0.00130
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.026      -0.049       0.019      -0.029      -0.008

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.177E+01 0.645E+01 0.194E+02   -.220E+01 -.804E+01 -.242E+02   0.436E+00 0.159E+01 0.478E+01   0.178E-05 0.421E-05 0.329E-04
   -.177E+01 -.645E+01 -.194E+02   0.220E+01 0.804E+01 0.242E+02   -.436E+00 -.159E+01 -.478E+01   -.189E-05 -.461E-05 -.346E-04
 -----------------------------------------------------------------------------------------------
   0.262E-06 0.741E-06 0.208E-05   0.000E+00 0.000E+00 0.000E+00   0.552E-07 0.933E-07 0.244E-06   -.111E-06 -.400E-06 -.173E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96765      4.88202      4.64551         0.000274      0.000785      0.002888
      5.03235      5.11798      5.35449        -0.000273     -0.000784     -0.002888
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243416 eV

  energy  without entropy=       -6.77243416  energy(sigma->0) =       -6.77243416
 d Force = 0.2464661E-05[ 0.202E-05, 0.290E-05]  d Energy = 0.2055028E-06 0.226E-05
 d Force = 0.7373085E-05[ 0.436E-02,-0.435E-02]  d Ewald  = 0.7374494E-05-0.141E-08
 


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


    POTLOK:  cpu time      0.1558: real time      0.1559


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772434  see above
  kinetic energy EKIN   =         0.026583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.48 K)
  nose potential ES     =        -0.002342
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 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      0.0776: real time      0.0776
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3694: real time      1.3712


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




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


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1241: real time      0.1242
    MIXING:  cpu time      0.1237: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4402: real time      0.4404

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1046403E-05  (-0.5922711E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.27335E-04    rms(broyden)= 0.27200E-04
  rms(prec ) = 0.65903E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545062
  -Hartree energ DENC   =       -27.44114900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254086
  PAW double counting   =        23.35135590      -23.40274599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157116
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243235 eV

  energy without entropy =       -6.77243235  energy(sigma->0) =       -6.77243235


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




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


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1222: real time      0.1222
    MIXING:  cpu time      0.1233: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4103: real time      0.4105

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1107920E-05  (-0.1518579E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.18657E-04    rms(broyden)= 0.18647E-04
  rms(prec ) = 0.55410E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3493
  1.3493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545062
  -Hartree energ DENC   =       -27.44125432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255558
  PAW double counting   =        23.35152986      -23.40292031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148132
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243346 eV

  energy without entropy =       -6.77243346  energy(sigma->0) =       -6.77243346


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




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


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1287: real time      0.1287
    MIXING:  cpu time      0.1238: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4242: real time      0.4244

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1758664E-05  (-0.1188127E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.10108E-04    rms(broyden)= 0.10106E-04
  rms(prec ) = 0.41605E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8947
  1.0167  2.7726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545062
  -Hartree energ DENC   =       -27.44123073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255037
  PAW double counting   =        23.35140829      -23.40279845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150175
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243522 eV

  energy without entropy =       -6.77243522  energy(sigma->0) =       -6.77243522


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




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


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0675: real time      0.0679
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1328: real time      0.1328
    MIXING:  cpu time      0.1258: real time      0.1258
    --------------------------------------------
      LOOP:  cpu time      0.4321: real time      0.4325

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3158154E-05  (-0.7216304E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.11758E-04    rms(broyden)= 0.11758E-04
  rms(prec ) = 0.19925E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7212
  1.0284  4.5390  2.5961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545062
  -Hartree energ DENC   =       -27.44119624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254216
  PAW double counting   =        23.35126996      -23.40265968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153162
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243838 eV

  energy without entropy =       -6.77243838  energy(sigma->0) =       -6.77243838


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




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


    POTLOK:  cpu time      0.0668: real time      0.0669
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1321: real time      0.1321
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4382: real time      0.4384

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1120919E-05  (-0.3669630E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.15116E-05    rms(broyden)= 0.15115E-05
  rms(prec ) = 0.25731E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1470
  8.0167  2.6214  0.9750  0.9750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545062
  -Hartree energ DENC   =       -27.44124299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254769
  PAW double counting   =        23.35145902      -23.40284918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149109
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243950 eV

  energy without entropy =       -6.77243950  energy(sigma->0) =       -6.77243950


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




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


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1722: real time      0.1723

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2224931E-07  (-0.1798384E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545062
  -Hartree energ DENC   =       -27.44123673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254677
  PAW double counting   =        23.35143470      -23.40282480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149651
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243952 eV

  energy without entropy =       -6.77243952  energy(sigma->0) =       -6.77243952


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3749     alpha+bet : -0.0552

 val. band max:      -10.3057482527   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1633190015   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1424292512
 Fermi energy:       -10.2277024154

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1633      0.00000
      3       0.3803      0.00000
      4       0.9548      0.00000
      5       0.9605      0.00000
      6       1.3497      0.00000
      7       1.3884      0.00000
      8       1.3944      0.00000
      9       1.9132      0.00000
     10       2.2859      0.00000
     11       2.2911      0.00000
     12       2.7107      0.00000
     13       2.7172      0.00000
     14       2.7542      0.00000
     15       2.8474      0.00000
     16       2.8851      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.003  -0.008  -0.001
 -4.036  -6.870  -0.006  -0.017  -0.002
 -0.003  -0.006  -0.337   0.006   0.001
 -0.008  -0.017   0.006  -0.321   0.002
 -0.001  -0.002   0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.124   0.349   0.034
 -0.410   0.058  -0.018  -0.049  -0.005
  0.124  -0.018   0.005   0.015   0.001
  0.349  -0.049   0.015   0.042   0.004
  0.034  -0.005   0.001   0.004   0.000


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


    CHARGE:  cpu time      0.1679: real time      0.1680
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1126: real time      0.1127
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1248: real time      0.1249
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.57090    -0.58533    14.20168     0.58592     6.00027     1.64543
  Hartree     8.41378     8.64664    10.38079     0.06748     0.69103     0.18950
  E(xc)      -5.97663    -5.95392    -5.78483     0.00673     0.06895     0.01891
  Local     -15.63758   -17.04170   -27.49794    -0.41192    -4.21839    -1.15680
  n-local    -5.36465    -5.46255    -6.19085    -0.02899    -0.29704    -0.08146
  augment     0.27725     0.26997     0.21523    -0.00218    -0.02230    -0.00611
  Kinetic    20.82183    20.08884    14.63038    -0.21731    -2.22564    -0.61032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02716    -0.02830    -0.03580    -0.00026    -0.00313    -0.00086
  in kB      -0.04351    -0.04534    -0.05735    -0.00042    -0.00501    -0.00137
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.025      -0.048       0.019      -0.031      -0.009

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.188E+01 0.685E+01 0.192E+02   -.234E+01 -.854E+01 -.240E+02   0.463E+00 0.169E+01 0.474E+01   0.498E-06 0.168E-05 0.259E-05
   -.188E+01 -.685E+01 -.192E+02   0.234E+01 0.854E+01 0.240E+02   -.463E+00 -.169E+01 -.474E+01   -.512E-06 -.167E-05 -.266E-05
 -----------------------------------------------------------------------------------------------
   0.120E-07 0.123E-07 0.793E-07   0.000E+00 0.000E+00 0.000E+00   0.342E-08 -.137E-08 0.551E-08   -.145E-07 0.136E-07 -.722E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96565      4.87474      4.64821         0.000289      0.000952      0.002897
      5.03435      5.12526      5.35179        -0.000289     -0.000952     -0.002897
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243952 eV

  energy  without entropy=       -6.77243952  energy(sigma->0) =       -6.77243952
 d Force = 0.1831976E-05[ 0.604E-06, 0.306E-05]  d Energy = 0.5354793E-05-0.352E-05
 d Force = 0.7513717E-05[ 0.439E-02,-0.438E-02]  d Ewald  = 0.7515145E-05-0.143E-08
 


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


    POTLOK:  cpu time      0.1542: real time      0.1542


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772440  see above
  kinetic energy EKIN   =         0.026768
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.63 K)
  nose potential ES     =        -0.002520
  nose kinetic   EPS    =         0.000034
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748157 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0893: real time      0.0894
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      3.1100: real time      3.1128


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




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


    POTLOK:  cpu time      0.0795: real time      0.0796
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0443: real time      0.0443
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1356: real time      0.1357
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4470: real time      0.4473

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1017737E-04  (-0.2708457E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.27967E-04    rms(broyden)= 0.27883E-04
  rms(prec ) = 0.85672E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544288
  -Hartree energ DENC   =       -27.44119746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254876
  PAW double counting   =        23.34909863      -23.40048749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152106
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242932 eV

  energy without entropy =       -6.77242932  energy(sigma->0) =       -6.77242932


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




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


    POTLOK:  cpu time      0.0574: real time      0.0575
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0438: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1330: real time      0.1331
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4238: real time      0.4240

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1759914E-05  (-0.3422748E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.19524E-04    rms(broyden)= 0.19518E-04
  rms(prec ) = 0.73729E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9217
  1.9217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544288
  -Hartree energ DENC   =       -27.44124559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255409
  PAW double counting   =        23.34925901      -23.40064850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147938
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243108 eV

  energy without entropy =       -6.77243108  energy(sigma->0) =       -6.77243108


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




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


    POTLOK:  cpu time      0.0621: real time      0.0622
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1281: real time      0.1281
    MIXING:  cpu time      0.1257: real time      0.1258
    --------------------------------------------
      LOOP:  cpu time      0.4328: real time      0.4330

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5586762E-05  (-0.7594153E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.10764E-04    rms(broyden)= 0.10764E-04
  rms(prec ) = 0.38084E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3524
  1.2124  3.4925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544288
  -Hartree energ DENC   =       -27.44127970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255462
  PAW double counting   =        23.34951750      -23.40090796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145043
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243667 eV

  energy without entropy =       -6.77243667  energy(sigma->0) =       -6.77243667


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0679: real time      0.0679
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1380: real time      0.1380
    MIXING:  cpu time      0.1288: real time      0.1288
    --------------------------------------------
      LOOP:  cpu time      0.4414: real time      0.4416

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2919366E-05  (-0.1160068E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.10228E-04    rms(broyden)= 0.10228E-04
  rms(prec ) = 0.13818E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7329
  7.5988  1.0240  2.5757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544288
  -Hartree energ DENC   =       -27.44125573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254957
  PAW double counting   =        23.34950557      -23.40089609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147220
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243959 eV

  energy without entropy =       -6.77243959  energy(sigma->0) =       -6.77243959


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1742: real time      0.1743

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2855158E-06  (-0.5157048E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544288
  -Hartree energ DENC   =       -27.44121100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254351
  PAW double counting   =        23.34930577      -23.40069562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151185
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243987 eV

  energy without entropy =       -6.77243987  energy(sigma->0) =       -6.77243987


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3778     alpha+bet : -0.0552

 val. band max:      -10.3057559238   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1655889104   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1401670134
 Fermi energy:       -10.2278108676

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1656      0.00000
      3       0.3811      0.00000
      4       0.9525      0.00000
      5       0.9592      0.00000
      6       1.3631      0.00000
      7       1.3700      0.00000
      8       1.3872      0.00000
      9       1.9230      0.00000
     10       2.2645      0.00000
     11       2.2875      0.00000
     12       2.7103      0.00000
     13       2.7238      0.00000
     14       2.7466      0.00000
     15       2.8514      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
 -2.342  -4.036  -0.003  -0.008  -0.001
 -4.036  -6.870  -0.006  -0.017  -0.002
 -0.003  -0.006  -0.336   0.007   0.001
 -0.008  -0.017   0.007  -0.322   0.002
 -0.001  -0.002   0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.131   0.346   0.036
 -0.410   0.058  -0.019  -0.049  -0.005
  0.131  -0.019   0.006   0.016   0.002
  0.346  -0.049   0.016   0.041   0.004
  0.036  -0.005   0.002   0.004   0.000


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


    CHARGE:  cpu time      0.1487: real time      0.1487
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1258: real time      0.1258
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.55168    -0.32949    13.92660     0.65571     6.29594     1.72646
  Hartree     8.41604     8.67665    10.34854     0.07552     0.72508     0.19883
  E(xc)      -5.97641    -5.95100    -5.78797     0.00753     0.07235     0.01984
  Local     -15.65117   -17.22261   -27.30343    -0.46099    -4.42626    -1.21376
  n-local    -5.36560    -5.47515    -6.17730    -0.03244    -0.31167    -0.08547
  augment     0.27717     0.26901     0.21622    -0.00244    -0.02341    -0.00641
  Kinetic    20.81474    19.99440    14.73193    -0.24320    -2.33530    -0.64037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02716    -0.02844    -0.03566    -0.00031    -0.00328    -0.00089
  in kB      -0.04351    -0.04556    -0.05714    -0.00049    -0.00525    -0.00143
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.024      -0.046       0.019      -0.033      -0.009

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.199E+01 0.724E+01 0.191E+02   -.248E+01 -.903E+01 -.238E+02   0.490E+00 0.179E+01 0.471E+01   -.390E-06 -.111E-05 -.218E-05
   -.199E+01 -.724E+01 -.191E+02   0.248E+01 0.903E+01 0.238E+02   -.490E+00 -.179E+01 -.471E+01   0.444E-06 0.124E-05 0.269E-05
 -----------------------------------------------------------------------------------------------
   -.572E-07 -.147E-06 -.460E-06   0.000E+00 0.000E+00 0.000E+00   -.117E-07 -.943E-08 -.702E-07   0.541E-07 0.125E-06 0.513E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96366      4.86748      4.65108         0.000291      0.001096      0.002890
      5.03634      5.13252      5.34892        -0.000291     -0.001096     -0.002890
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243987 eV

  energy  without entropy=       -6.77243987  energy(sigma->0) =       -6.77243987
 d Force = 0.5923276E-06[-0.478E-06, 0.166E-05]  d Energy = 0.3519387E-06 0.240E-06
 d Force = 0.7728638E-05[ 0.442E-02,-0.441E-02]  d Ewald  = 0.7739897E-05-0.113E-07
 


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


    POTLOK:  cpu time      0.1638: real time      0.1638


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772440  see above
  kinetic energy EKIN   =         0.026938
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.60 K)
  nose potential ES     =        -0.002682
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748156 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0018
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0776: real time      0.0776
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      2.6907: real time      2.6950


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




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


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1217: real time      0.1218
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4418: real time      0.4420

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2965823E-05  (-0.7238425E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418903 magnetization 

 Broyden mixing:
  rms(total) = 0.21146E-04    rms(broyden)= 0.20985E-04
  rms(prec ) = 0.39556E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543505
  -Hartree energ DENC   =       -27.44123586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255056
  PAW double counting   =        23.34742523      -23.39881561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148242
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243662 eV

  energy without entropy =       -6.77243662  energy(sigma->0) =       -6.77243662


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




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


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1790: real time      0.1792

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6406890E-06  (-0.2937903E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418903 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543505
  -Hartree energ DENC   =       -27.44110140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253016
  PAW double counting   =        23.34715135      -23.39854092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159793
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243726 eV

  energy without entropy =       -6.77243726  energy(sigma->0) =       -6.77243726


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3862     alpha+bet : -0.0552

 val. band max:      -10.3057989648   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1726073689   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1331915959
 Fermi energy:       -10.2278660393

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1726      0.00000
      3       0.3839      0.00000
      4       0.9459      0.00000
      5       0.9553      0.00000
      6       1.3496      0.00000
      7       1.3606      0.00000
      8       1.3836      0.00000
      9       1.9074      0.00000
     10       2.2568      0.00000
     11       2.2771      0.00000
     12       2.7057      0.00000
     13       2.7233      0.00000
     14       2.7394      0.00000
     15       2.8424      0.00000
     16       2.8660      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.003  -0.008  -0.001
 -4.036  -6.870  -0.007  -0.017  -0.002
 -0.003  -0.007  -0.336   0.007   0.001
 -0.008  -0.017   0.007  -0.322   0.002
 -0.001  -0.002   0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.139   0.343   0.038
 -0.410   0.058  -0.020  -0.049  -0.005
  0.139  -0.020   0.007   0.016   0.002
  0.343  -0.049   0.016   0.041   0.005
  0.038  -0.005   0.002   0.005   0.000


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


    CHARGE:  cpu time      0.1484: real time      0.1485
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.1258: real time      0.1259
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1232: real time      0.1232
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.53148    -0.06076    13.63768     0.72902     6.58085     1.80453
  Hartree     8.41842     8.70818    10.31466     0.08396     0.75788     0.20782
  E(xc)      -5.97616    -5.94791    -5.79126     0.00838     0.07562     0.02074
  Local     -15.66546   -17.41264   -27.09913    -0.51253    -4.62656    -1.26865
  n-local    -5.36660    -5.48839    -6.16306    -0.03607    -0.32577    -0.08933
  augment     0.27709     0.26797     0.21727    -0.00272    -0.02447    -0.00670
  Kinetic    20.80730    19.89521    14.83862    -0.27039    -2.44097    -0.66933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02714    -0.02860    -0.03549    -0.00034    -0.00341    -0.00093
  in kB      -0.04348    -0.04582    -0.05685    -0.00055    -0.00546    -0.00149
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.023      -0.045       0.018      -0.035      -0.009

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.209E+01 0.764E+01 0.189E+02   -.261E+01 -.952E+01 -.236E+02   0.517E+00 0.188E+01 0.467E+01   -.265E-05 -.112E-04 -.118E-04
   -.209E+01 -.764E+01 -.189E+02   0.261E+01 0.952E+01 0.236E+02   -.517E+00 -.188E+01 -.467E+01   0.260E-05 0.111E-04 0.115E-04
 -----------------------------------------------------------------------------------------------
   0.110E-06 0.265E-06 0.430E-06   0.000E+00 0.000E+00 0.000E+00   0.180E-07 0.452E-07 0.364E-07   -.517E-07 -.103E-06 -.331E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96169      4.86027      4.65412         0.000287      0.001187      0.002900
      5.03831      5.13973      5.34588        -0.000287     -0.001186     -0.002900
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243726 eV

  energy  without entropy=       -6.77243726  energy(sigma->0) =       -6.77243726
 d Force =-0.1398879E-07[-0.626E-06, 0.598E-06]  d Energy =-0.2610650E-05 0.260E-05
 d Force = 0.7825369E-05[ 0.445E-02,-0.443E-02]  d Ewald  = 0.7826862E-05-0.149E-08
 


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


    POTLOK:  cpu time      0.1656: real time      0.1657


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772437  see above
  kinetic energy EKIN   =         0.027089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.35 K)
  nose potential ES     =        -0.002827
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748154 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0799: real time      0.0799
    FEWALD:  cpu time      0.0014: real time      0.0015
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.4073: real time      1.4095


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




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


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0678: real time      0.0683
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1375: real time      0.1375
    MIXING:  cpu time      0.1247: real time      0.1247
    --------------------------------------------
      LOOP:  cpu time      0.4565: real time      0.4571

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5695507E-05  (-0.7135105E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.27948E-04    rms(broyden)= 0.27805E-04
  rms(prec ) = 0.75117E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542718
  -Hartree energ DENC   =       -27.44097740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251943
  PAW double counting   =        23.34510307      -23.39649234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61169728
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243092 eV

  energy without entropy =       -6.77243092  energy(sigma->0) =       -6.77243092


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




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


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0689: real time      0.0689
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1371: real time      0.1371
    MIXING:  cpu time      0.1368: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      0.4435: real time      0.4437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1487403E-05  (-0.1224206E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.18535E-04    rms(broyden)= 0.18524E-04
  rms(prec ) = 0.62689E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6795
  1.6795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542718
  -Hartree energ DENC   =       -27.44111720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253871
  PAW double counting   =        23.34532784      -23.39671770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157766
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243241 eV

  energy without entropy =       -6.77243241  energy(sigma->0) =       -6.77243241


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0680: real time      0.0680
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1325: real time      0.1326
    MIXING:  cpu time      0.1274: real time      0.1274
    --------------------------------------------
      LOOP:  cpu time      0.4342: real time      0.4343

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3306223E-05  (-0.2586336E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.97021E-05    rms(broyden)= 0.97003E-05
  rms(prec ) = 0.40479E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0392
  1.1439  2.9344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542718
  -Hartree energ DENC   =       -27.44122654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255139
  PAW double counting   =        23.34538357      -23.39677378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148397
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243572 eV

  energy without entropy =       -6.77243572  energy(sigma->0) =       -6.77243572


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0684: real time      0.0684
     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      0.1254
    MIXING:  cpu time      0.1246: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      0.4250: real time      0.4252

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3389475E-05  (-0.9681688E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.10066E-04    rms(broyden)= 0.10065E-04
  rms(prec ) = 0.16785E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9984
  5.4943  1.0460  2.4548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542718
  -Hartree energ DENC   =       -27.44128882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255687
  PAW double counting   =        23.34537624      -23.39676639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143061
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243911 eV

  energy without entropy =       -6.77243911  energy(sigma->0) =       -6.77243911


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1725: real time      0.1726

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5346417E-06  (-0.2055597E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542718
  -Hartree energ DENC   =       -27.44120928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254407
  PAW double counting   =        23.34531007      -23.39669979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149832
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243964 eV

  energy without entropy =       -6.77243964  energy(sigma->0) =       -6.77243964


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3787     alpha+bet : -0.0552

 val. band max:      -10.3057491582   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663215938   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1394275644
 Fermi energy:       -10.2277041051

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1663      0.00000
      3       0.3795      0.00000
      4       0.9523      0.00000
      5       0.9624      0.00000
      6       1.3370      0.00000
      7       1.3889      0.00000
      8       1.3946      0.00000
      9       1.9052      0.00000
     10       2.2766      0.00000
     11       2.2899      0.00000
     12       2.7062      0.00000
     13       2.7144      0.00000
     14       2.7559      0.00000
     15       2.8362      0.00000
     16       2.8850      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.004  -0.008  -0.001
 -4.036  -6.870  -0.007  -0.017  -0.002
 -0.004  -0.007  -0.336   0.007   0.001
 -0.008  -0.017   0.007  -0.322   0.002
 -0.001  -0.002   0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.146   0.340   0.040
 -0.410   0.058  -0.021  -0.048  -0.006
  0.146  -0.021   0.007   0.017   0.002
  0.340  -0.048   0.017   0.040   0.005
  0.040  -0.006   0.002   0.005   0.001


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


    CHARGE:  cpu time      0.1516: real time      0.1516
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1254: real time      0.1254
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.51036     0.22034    13.33544     0.80571     6.85425     1.87946
  Hartree     8.42088     8.74113    10.27920     0.09280     0.78938     0.21645
  E(xc)      -5.97593    -5.94471    -5.79473     0.00926     0.07876     0.02160
  Local     -15.68039   -17.61141   -26.88540    -0.56645    -4.81877    -1.32133
  n-local    -5.36763    -5.50223    -6.14816    -0.03987    -0.33930    -0.09304
  augment     0.27702     0.26690     0.21837    -0.00300    -0.02548    -0.00698
  Kinetic    20.79948    19.79143    14.95015    -0.29883    -2.54240    -0.69712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02718    -0.02879    -0.03538    -0.00038    -0.00355    -0.00097
  in kB      -0.04355    -0.04613    -0.05669    -0.00061    -0.00569    -0.00156
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.022      -0.043       0.018      -0.036      -0.010

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.220E+01 0.803E+01 0.187E+02   -.274E+01 -.100E+02 -.234E+02   0.543E+00 0.198E+01 0.462E+01   -.181E-06 -.119E-05 -.303E-05
   -.220E+01 -.803E+01 -.187E+02   0.274E+01 0.100E+02 0.234E+02   -.543E+00 -.198E+01 -.462E+01   0.167E-06 0.118E-05 0.294E-05
 -----------------------------------------------------------------------------------------------
   0.171E-07 0.166E-07 0.777E-07   0.000E+00 0.000E+00 0.000E+00   0.311E-08 -.682E-09 0.102E-07   -.139E-07 -.135E-07 -.920E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95972      4.85310      4.65733         0.000284      0.001209      0.002879
      5.04028      5.14690      5.34267        -0.000284     -0.001209     -0.002879
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243964 eV

  energy  without entropy=       -6.77243964  energy(sigma->0) =       -6.77243964
 d Force = 0.2515464E-06[ 0.330E-07, 0.470E-06]  d Energy = 0.2381546E-05-0.213E-05
 d Force = 0.7865448E-05[ 0.447E-02,-0.446E-02]  d Ewald  = 0.7876735E-05-0.113E-07
 


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


    POTLOK:  cpu time      0.1584: real time      0.1584


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772440  see above
  kinetic energy EKIN   =         0.027220
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.87 K)
  nose potential ES     =        -0.002951
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748156 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      0.0767: real time      0.0767
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      2.6986: real time      2.7014


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0761
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1255: real time      0.1255
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4486: real time      0.4487

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7997657E-05  (-0.4168986E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.20526E-04    rms(broyden)= 0.20408E-04
  rms(prec ) = 0.72442E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541933
  -Hartree energ DENC   =       -27.44142521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258203
  PAW double counting   =        23.34381490      -23.39520515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61130343
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243111 eV

  energy without entropy =       -6.77243111  energy(sigma->0) =       -6.77243111


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0569
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1279: real time      0.1279
    MIXING:  cpu time      0.1244: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.4179: real time      0.4180

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2023491E-05  (-0.1013056E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.18206E-04    rms(broyden)= 0.18198E-04
  rms(prec ) = 0.63500E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5923
  0.5923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541933
  -Hartree energ DENC   =       -27.44144616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258338
  PAW double counting   =        23.34387298      -23.39526347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61128561
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243313 eV

  energy without entropy =       -6.77243313  energy(sigma->0) =       -6.77243313


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1254: real time      0.1255
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4267: real time      0.4269

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2808951E-05  (-0.1593712E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.11748E-04    rms(broyden)= 0.11747E-04
  rms(prec ) = 0.47006E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5484
  0.8805  4.2162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541933
  -Hartree energ DENC   =       -27.44129441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255886
  PAW double counting   =        23.34362320      -23.39501306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141628
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243594 eV

  energy without entropy =       -6.77243594  energy(sigma->0) =       -6.77243594


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1198: real time      0.1198
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4233: real time      0.4235

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4567905E-05  (-0.1733400E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.13619E-04    rms(broyden)= 0.13618E-04
  rms(prec ) = 0.21414E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9617
  5.7478  1.0458  2.0916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541933
  -Hartree energ DENC   =       -27.44100285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251336
  PAW double counting   =        23.34322756      -23.39461640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61166793
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244051 eV

  energy without entropy =       -6.77244051  energy(sigma->0) =       -6.77244051


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4416300E-06  (-0.1137771E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541933
  -Hartree energ DENC   =       -27.44131431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256019
  PAW double counting   =        23.34385552      -23.39524623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140187
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244095 eV

  energy without entropy =       -6.77244095  energy(sigma->0) =       -6.77244095


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3791     alpha+bet : -0.0552

 val. band max:      -10.3057009348   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1668326342   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1388683006
 Fermi energy:       -10.2277531712

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1668      0.00000
      3       0.3805      0.00000
      4       0.9524      0.00000
      5       0.9592      0.00000
      6       1.3600      0.00000
      7       1.3699      0.00000
      8       1.3854      0.00000
      9       1.9242      0.00000
     10       2.2609      0.00000
     11       2.2861      0.00000
     12       2.7092      0.00000
     13       2.7244      0.00000
     14       2.7457      0.00000
     15       2.8477      0.00000
     16       2.8686      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.004  -0.008  -0.001
 -4.036  -6.870  -0.007  -0.016  -0.002
 -0.004  -0.007  -0.335   0.007   0.001
 -0.008  -0.016   0.007  -0.323   0.002
 -0.001  -0.002   0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.153   0.337   0.042
 -0.410   0.058  -0.022  -0.048  -0.006
  0.153  -0.022   0.008   0.018   0.002
  0.337  -0.048   0.018   0.039   0.005
  0.042  -0.006   0.002   0.005   0.001


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


    CHARGE:  cpu time      0.1445: real time      0.1446
    FORLOC:  cpu time      0.0107: real time      0.0107
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1237: real time      0.1237
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1241: real time      0.1241
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.48835     0.51328    13.02048     0.88563     7.11544     1.95104
  Hartree     8.42345     8.77547    10.24225     0.10200     0.81945     0.22469
  E(xc)      -5.97570    -5.94138    -5.79835     0.01018     0.08177     0.02242
  Local     -15.69594   -17.81854   -26.66265    -0.62263    -5.00238    -1.37165
  n-local    -5.36870    -5.51665    -6.13264    -0.04382    -0.35222    -0.09658
  augment     0.27694     0.26581     0.21953    -0.00329    -0.02645    -0.00725
  Kinetic    20.79131    19.68326    15.06638    -0.32848    -2.63926    -0.72367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02724    -0.02900    -0.03525    -0.00042    -0.00366    -0.00100
  in kB      -0.04365    -0.04647    -0.05648    -0.00067    -0.00586    -0.00161
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.021      -0.041       0.018      -0.038      -0.010

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.231E+01 0.842E+01 0.185E+02   -.288E+01 -.105E+02 -.231E+02   0.570E+00 0.208E+01 0.458E+01   0.333E-05 0.129E-04 0.267E-04
   -.231E+01 -.842E+01 -.185E+02   0.288E+01 0.105E+02 0.231E+02   -.570E+00 -.208E+01 -.458E+01   -.347E-05 -.131E-04 -.270E-04
 -----------------------------------------------------------------------------------------------
   0.656E-07 -.172E-06 0.502E-06   0.000E+00 0.000E+00 0.000E+00   0.229E-07 -.580E-07 0.621E-07   -.137E-06 -.235E-06 -.296E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95777      4.84599      4.66070         0.000279      0.001176      0.002850
      5.04223      5.15401      5.33930        -0.000280     -0.001176     -0.002850
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244095 eV

  energy  without entropy=       -6.77244095  energy(sigma->0) =       -6.77244095
 d Force = 0.1274713E-05[ 0.142E-05, 0.113E-05]  d Energy = 0.1309679E-05-0.350E-07
 d Force = 0.7847827E-05[ 0.449E-02,-0.448E-02]  d Ewald  = 0.7849311E-05-0.148E-08
 


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


    POTLOK:  cpu time      0.1587: real time      0.1587


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772441  see above
  kinetic energy EKIN   =         0.027328
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.13 K)
  nose potential ES     =        -0.003053
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748156 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0014: real time      0.0015
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      2.6501: real time      2.6524


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0776
    SETDIJ:  cpu time      0.0705: real time      0.0705
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1252: real time      0.1252
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4532: real time      0.4534

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1130291E-05  (-0.1029737E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418900 magnetization 

 Broyden mixing:
  rms(total) = 0.40043E-04    rms(broyden)= 0.39952E-04
  rms(prec ) = 0.59155E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541155
  -Hartree energ DENC   =       -27.44142976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258234
  PAW double counting   =        23.34270265      -23.39409452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61129807
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243938 eV

  energy without entropy =       -6.77243938  energy(sigma->0) =       -6.77243938


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1212
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4082: real time      0.4083

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1135704E-05  (-0.9719518E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.93241E-05    rms(broyden)= 0.93011E-05
  rms(prec ) = 0.26737E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0538
  1.0538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541155
  -Hartree energ DENC   =       -27.44115957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254115
  PAW double counting   =        23.34213533      -23.39352542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152999
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244052 eV

  energy without entropy =       -6.77244052  energy(sigma->0) =       -6.77244052


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1797: real time      0.1798

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8802754E-06  (-0.3097185E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541155
  -Hartree energ DENC   =       -27.44117025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254181
  PAW double counting   =        23.34214837      -23.39353832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152098
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244140 eV

  energy without entropy =       -6.77244140  energy(sigma->0) =       -6.77244140


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3857     alpha+bet : -0.0552

 val. band max:      -10.3057604905   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720265503   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1337339402
 Fermi energy:       -10.2278250642

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1720      0.00000
      3       0.3834      0.00000
      4       0.9429      0.00000
      5       0.9591      0.00000
      6       1.3379      0.00000
      7       1.3684      0.00000
      8       1.3875      0.00000
      9       1.9207      0.00000
     10       2.2423      0.00000
     11       2.2803      0.00000
     12       2.7017      0.00000
     13       2.7268      0.00000
     14       2.7417      0.00000
     15       2.8328      0.00000
     16       2.8664      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.004  -0.008  -0.001
 -4.036  -6.870  -0.008  -0.016  -0.002
 -0.004  -0.008  -0.335   0.008   0.001
 -0.008  -0.016   0.008  -0.323   0.002
 -0.001  -0.002   0.001   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.160   0.333   0.044
 -0.410   0.058  -0.023  -0.047  -0.006
  0.160  -0.023   0.009   0.018   0.002
  0.333  -0.047   0.018   0.038   0.005
  0.044  -0.006   0.002   0.005   0.001


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


    CHARGE:  cpu time      0.1412: real time      0.1412
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1142: real time      0.1142
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1242: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.46549     0.81744    12.69345     0.96861     7.36374     2.01910
  Hartree     8.42615     8.81116    10.20391     0.11156     0.84805     0.23253
  E(xc)      -5.97542    -5.93788    -5.80207     0.01113     0.08462     0.02320
  Local     -15.71212   -18.03363   -26.43143    -0.68098    -5.17694    -1.41950
  n-local    -5.36984    -5.53164    -6.11654    -0.04793    -0.36451    -0.09995
  augment     0.27687     0.26470     0.22075    -0.00359    -0.02737    -0.00751
  Kinetic    20.78292    19.57101    15.18715    -0.35926    -2.73135    -0.74891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02718    -0.02910    -0.03502    -0.00046    -0.00377    -0.00104
  in kB      -0.04355    -0.04662    -0.05611    -0.00074    -0.00604    -0.00166
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.019      -0.039       0.017      -0.039      -0.011

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.241E+01 0.880E+01 0.184E+02   -.301E+01 -.110E+02 -.229E+02   0.596E+00 0.217E+01 0.453E+01   -.132E-05 -.603E-05 0.113E-05
   -.241E+01 -.880E+01 -.184E+02   0.301E+01 0.110E+02 0.229E+02   -.596E+00 -.217E+01 -.453E+01   0.281E-06 -.140E-05 -.305E-05
 -----------------------------------------------------------------------------------------------
   0.136E-05 0.787E-05 0.373E-05   0.000E+00 0.000E+00 0.000E+00   0.330E-06 0.221E-05 -.220E-06   -.104E-05 -.743E-05 -.192E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95584      4.83893      4.66424         0.000294      0.001161      0.002874
      5.04416      5.16107      5.33576        -0.000294     -0.001159     -0.002873
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244140 eV

  energy  without entropy=       -6.77244140  energy(sigma->0) =       -6.77244140
 d Force = 0.2675323E-05[ 0.284E-05, 0.251E-05]  d Energy = 0.4440585E-06 0.223E-05
 d Force = 0.7772050E-05[ 0.451E-02,-0.449E-02]  d Ewald  = 0.7773507E-05-0.146E-08
 


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


    POTLOK:  cpu time      0.1557: real time      0.1557


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772441  see above
  kinetic energy EKIN   =         0.027413
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.11 K)
  nose potential ES     =        -0.003131
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748154 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
    WAVPRE:  cpu time      0.0780: real time      0.0780
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.7958: real time      1.7979


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0748
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1308: real time      0.1308
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4500: real time      0.4502

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5454707E-05  (-0.1040408E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.17586E-04    rms(broyden)= 0.17389E-04
  rms(prec ) = 0.27879E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540391
  -Hartree energ DENC   =       -27.44097587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251111
  PAW double counting   =        23.34041000      -23.39179760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61168396
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244597 eV

  energy without entropy =       -6.77244597  energy(sigma->0) =       -6.77244597


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3921794E-06  (-0.1586837E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540391
  -Hartree energ DENC   =       -27.44105517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252283
  PAW double counting   =        23.34064954      -23.39203798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61161592
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244636 eV

  energy without entropy =       -6.77244636  energy(sigma->0) =       -6.77244636


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3821     alpha+bet : -0.0552

 val. band max:      -10.3058079617   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691472686   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1366606931
 Fermi energy:       -10.2277907986

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1691      0.00000
      3       0.3803      0.00000
      4       0.9523      0.00000
      5       0.9600      0.00000
      6       1.3373      0.00000
      7       1.3821      0.00000
      8       1.3895      0.00000
      9       1.8978      0.00000
     10       2.2759      0.00000
     11       2.2820      0.00000
     12       2.7072      0.00000
     13       2.7137      0.00000
     14       2.7512      0.00000
     15       2.8320      0.00000
     16       2.8802      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.004  -0.008  -0.001
 -4.036  -6.870  -0.008  -0.016  -0.002
 -0.004  -0.008  -0.335   0.008   0.001
 -0.008  -0.016   0.008  -0.323   0.002
 -0.001  -0.002   0.001   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.167   0.330   0.046
 -0.410   0.058  -0.024  -0.047  -0.006
  0.167  -0.024   0.010   0.019   0.003
  0.330  -0.047   0.019   0.037   0.005
  0.046  -0.006   0.003   0.005   0.001


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


    CHARGE:  cpu time      0.1489: real time      0.1490
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0162: real time      0.0163
    MIXING:  cpu time      0.1215: real time      0.1215
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.44184     1.13216    12.35507     1.05447     7.59850     2.08344
  Hartree     8.42894     8.84809    10.16425     0.12145     0.87509     0.23994
  E(xc)      -5.97512    -5.93426    -5.80592     0.01212     0.08731     0.02394
  Local     -15.72885   -18.25620   -26.19218    -0.74134    -5.34201    -1.46474
  n-local    -5.37102    -5.54715    -6.09988    -0.05218    -0.37613    -0.10314
  augment     0.27680     0.26356     0.22202    -0.00391    -0.02825    -0.00775
  Kinetic    20.77424    19.45489    15.31211    -0.39110    -2.81846    -0.77278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02711    -0.02916    -0.03478    -0.00050    -0.00393    -0.00108
  in kB      -0.04343    -0.04672    -0.05572    -0.00080    -0.00630    -0.00173
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.018      -0.038       0.017      -0.041      -0.011

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.252E+01 0.919E+01 0.182E+02   -.314E+01 -.115E+02 -.226E+02   0.621E+00 0.227E+01 0.448E+01   -.592E-05 -.131E-04 -.298E-04
   -.252E+01 -.919E+01 -.182E+02   0.314E+01 0.115E+02 0.226E+02   -.621E+00 -.227E+01 -.448E+01   0.582E-05 0.331E-04 0.474E-04
 -----------------------------------------------------------------------------------------------
   -.170E-05 -.195E-04 -.239E-04   0.000E+00 0.000E+00 0.000E+00   -.126E-06 -.371E-05 -.215E-05   -.103E-06 0.200E-04 0.176E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95392      4.83195      4.66795         0.000337      0.001185      0.002871
      5.04608      5.16805      5.33205        -0.000339     -0.001189     -0.002880
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000003     -0.000008


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244636 eV

  energy  without entropy=       -6.77244636  energy(sigma->0) =       -6.77244636
 d Force = 0.3677533E-05[ 0.341E-05, 0.394E-05]  d Energy = 0.4966611E-05-0.129E-05
 d Force = 0.7638146E-05[ 0.452E-02,-0.450E-02]  d Ewald  = 0.7639562E-05-0.142E-08
 


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


    POTLOK:  cpu time      0.1560: real time      0.1560


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772446  see above
  kinetic energy EKIN   =         0.027472
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.79 K)
  nose potential ES     =        -0.003182
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748155 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0797: real time      0.0797
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3760: real time      1.3776


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1308: real time      0.1309
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4510: real time      0.4512

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3193682E-05  (-0.1344421E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.23995E-04    rms(broyden)= 0.23830E-04
  rms(prec ) = 0.34913E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539646
  -Hartree energ DENC   =       -27.44155170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30259816
  PAW double counting   =        23.34100093      -23.39239426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61118518
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244916 eV

  energy without entropy =       -6.77244916  energy(sigma->0) =       -6.77244916


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0691: real time      0.0693
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1686: real time      0.1689

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3668943E-06  (-0.2330026E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539646
  -Hartree energ DENC   =       -27.44147935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258712
  PAW double counting   =        23.34073140      -23.39212352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61124808
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244953 eV

  energy without entropy =       -6.77244953  energy(sigma->0) =       -6.77244953


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5941       2 -41.5942
 
 
 
 E-fermi : -10.2276     XC(G=0):  -0.3837     alpha+bet : -0.0552

 val. band max:      -10.3056240418   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705015911   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1351224506
 Fermi energy:       -10.2276060640

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3056      2.00000
      2      -0.1705      0.00000
      3       0.3784      0.00000
      4       0.9518      0.00000
      5       0.9645      0.00000
      6       1.3326      0.00000
      7       1.3820      0.00000
      8       1.3878      0.00000
      9       1.8892      0.00000
     10       2.2756      0.00000
     11       2.2808      0.00000
     12       2.7001      0.00000
     13       2.7142      0.00000
     14       2.7582      0.00000
     15       2.8273      0.00000
     16       2.8805      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.004  -0.008  -0.001
 -4.036  -6.870  -0.008  -0.016  -0.002
 -0.004  -0.008  -0.334   0.008   0.001
 -0.008  -0.016   0.008  -0.324   0.002
 -0.001  -0.002   0.001   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.174   0.326   0.048
 -0.410   0.058  -0.025  -0.046  -0.007
  0.174  -0.025   0.010   0.019   0.003
  0.326  -0.046   0.019   0.037   0.005
  0.048  -0.007   0.003   0.005   0.001


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


    CHARGE:  cpu time      0.1504: real time      0.1504
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1218: real time      0.1219
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.41745     1.45673    12.00611     1.14302     7.81913     2.14391
  Hartree     8.43175     8.88609    10.12327     0.13164     0.90050     0.24691
  E(xc)      -5.97492    -5.93063    -5.80998     0.01313     0.08985     0.02464
  Local     -15.74606   -18.48565   -25.94533    -0.80359    -5.49708    -1.50724
  n-local    -5.37219    -5.56310    -6.08265    -0.05657    -0.38704    -0.10613
  augment     0.27671     0.26239     0.22333    -0.00424    -0.02906    -0.00797
  Kinetic    20.76508    19.33494    15.44078    -0.42394    -2.90027    -0.79520
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02735    -0.02949    -0.03473    -0.00054    -0.00398    -0.00109
  in kB      -0.04382    -0.04725    -0.05564    -0.00087    -0.00637    -0.00174
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.016      -0.036       0.017      -0.042      -0.011

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.262E+01 0.956E+01 0.179E+02   -.327E+01 -.119E+02 -.224E+02   0.647E+00 0.236E+01 0.443E+01   0.571E-05 0.133E-04 0.537E-04
   -.262E+01 -.956E+01 -.179E+02   0.327E+01 0.119E+02 0.224E+02   -.647E+00 -.236E+01 -.443E+01   -.139E-04 -.521E-04 -.935E-04
 -----------------------------------------------------------------------------------------------
   0.984E-05 0.445E-04 0.548E-04   0.000E+00 0.000E+00 0.000E+00   0.870E-06 0.871E-05 0.447E-05   -.814E-05 -.388E-04 -.398E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95203      4.82503      4.67181         0.000377      0.001200      0.002707
      5.04797      5.17497      5.32819        -0.000374     -0.001185     -0.002688
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000014      0.000019


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244953 eV

  energy  without entropy=       -6.77244953  energy(sigma->0) =       -6.77244953
 d Force = 0.3720820E-05[ 0.292E-05, 0.452E-05]  d Energy = 0.3168397E-05 0.552E-06
 d Force = 0.7447016E-05[ 0.453E-02,-0.451E-02]  d Ewald  = 0.7448377E-05-0.136E-08
 


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


    POTLOK:  cpu time      0.1560: real time      0.1560


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772450  see above
  kinetic energy EKIN   =         0.027502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.15 K)
  nose potential ES     =        -0.003207
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748155 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
    WAVPRE:  cpu time      0.0779: real time      0.0779
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.3834: real time      1.3853


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1289: real time      0.1289
    MIXING:  cpu time      0.1223: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4518: real time      0.4519

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2524484E-05  (-0.1120432E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.27157E-04    rms(broyden)= 0.27032E-04
  rms(prec ) = 0.39881E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538926
  -Hartree energ DENC   =       -27.44135961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257038
  PAW double counting   =        23.33980709      -23.39119767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61134757
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245169 eV

  energy without entropy =       -6.77245169  energy(sigma->0) =       -6.77245169


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1647: real time      0.1648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4487889E-06  (-0.5210655E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538926
  -Hartree energ DENC   =       -27.44118978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254461
  PAW double counting   =        23.33951204      -23.39090169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149300
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245214 eV

  energy without entropy =       -6.77245214  energy(sigma->0) =       -6.77245214


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3840     alpha+bet : -0.0552

 val. band max:      -10.3057465014   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1707307903   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1350157111
 Fermi energy:       -10.2277231826

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1707      0.00000
      3       0.3773      0.00000
      4       0.9515      0.00000
      5       0.9669      0.00000
      6       1.3307      0.00000
      7       1.3836      0.00000
      8       1.3869      0.00000
      9       1.8868      0.00000
     10       2.2751      0.00000
     11       2.2808      0.00000
     12       2.6968      0.00000
     13       2.7140      0.00000
     14       2.7613      0.00000
     15       2.8255      0.00000
     16       2.8813      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.004  -0.008  -0.001
 -4.036  -6.870  -0.009  -0.016  -0.002
 -0.004  -0.009  -0.334   0.008   0.001
 -0.008  -0.016   0.008  -0.324   0.002
 -0.001  -0.002   0.001   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.180   0.322   0.049
 -0.410   0.058  -0.025  -0.045  -0.007
  0.180  -0.025   0.011   0.020   0.003
  0.322  -0.045   0.020   0.036   0.005
  0.049  -0.007   0.003   0.005   0.001


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


    CHARGE:  cpu time      0.1501: real time      0.1502
    FORLOC:  cpu time      0.0107: real time      0.0107
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1130
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1248: real time      0.1248
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.39237     1.79037    11.64739     1.23404     8.02507     2.20035
  Hartree     8.43472     8.92525    10.08124     0.14213     0.92421     0.25341
  E(xc)      -5.97458    -5.92676    -5.81403     0.01418     0.09222     0.02528
  Local     -15.76382   -18.72161   -25.69172    -0.86758    -5.64188    -1.54692
  n-local    -5.37345    -5.57956    -6.06500    -0.06107    -0.39723    -0.10892
  augment     0.27661     0.26118     0.22468    -0.00459    -0.02982    -0.00817
  Kinetic    20.75591    19.21187    15.57326    -0.45770    -2.97666    -0.81614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02723    -0.02950    -0.03445    -0.00060    -0.00409    -0.00111
  in kB      -0.04363    -0.04727    -0.05519    -0.00096    -0.00656    -0.00178
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.015      -0.034       0.016      -0.043      -0.012

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.273E+01 0.994E+01 0.177E+02   -.340E+01 -.124E+02 -.221E+02   0.672E+00 0.245E+01 0.437E+01   -.368E-05 -.665E-05 0.646E-05
   -.273E+01 -.994E+01 -.177E+02   0.340E+01 0.124E+02 0.221E+02   -.672E+00 -.245E+01 -.437E+01   -.186E-05 0.643E-05 0.492E-05
 -----------------------------------------------------------------------------------------------
   0.682E-05 0.286E-05 -.126E-04   0.000E+00 0.000E+00 0.000E+00   0.235E-05 0.188E-05 -.301E-05   -.555E-05 -.219E-06 0.114E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95015      4.81820      4.67583         0.000433      0.001308      0.002656
      5.04985      5.18180      5.32417        -0.000429     -0.001303     -0.002660
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000005     -0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245214 eV

  energy  without entropy=       -6.77245214  energy(sigma->0) =       -6.77245214
 d Force = 0.2939878E-05[ 0.191E-05, 0.397E-05]  d Energy = 0.2606378E-05 0.334E-06
 d Force = 0.7200287E-05[ 0.453E-02,-0.452E-02]  d Ewald  = 0.7201579E-05-0.129E-08
 


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


    POTLOK:  cpu time      0.1551: real time      0.1553


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772452  see above
  kinetic energy EKIN   =         0.027503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.15 K)
  nose potential ES     =        -0.003205
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748154 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0791: real time      0.0791
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3844: real time      1.3862


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1313: real time      0.1314
    MIXING:  cpu time      0.1239: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4557: real time      0.4558

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3181936E-05  (-0.7633291E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418919 magnetization 

 Broyden mixing:
  rms(total) = 0.33863E-04    rms(broyden)= 0.33761E-04
  rms(prec ) = 0.42875E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538237
  -Hartree energ DENC   =       -27.44084011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30249172
  PAW double counting   =        23.33873601      -23.39012282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61178847
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245487 eV

  energy without entropy =       -6.77245487  energy(sigma->0) =       -6.77245487


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1904917E-06  (-0.4031373E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418919 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538237
  -Hartree energ DENC   =       -27.44103383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252008
  PAW double counting   =        23.33918254      -23.39057093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61162171
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245506 eV

  energy without entropy =       -6.77245506  energy(sigma->0) =       -6.77245506


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5945
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3793     alpha+bet : -0.0552

 val. band max:      -10.3058108570   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1667147834   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1390960736
 Fermi energy:       -10.2277713802

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1667      0.00000
      3       0.3775      0.00000
      4       0.9536      0.00000
      5       0.9670      0.00000
      6       1.3400      0.00000
      7       1.3867      0.00000
      8       1.3897      0.00000
      9       1.8976      0.00000
     10       2.2816      0.00000
     11       2.2844      0.00000
     12       2.7002      0.00000
     13       2.7163      0.00000
     14       2.7617      0.00000
     15       2.8351      0.00000
     16       2.8840      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.005  -0.008  -0.001
 -4.036  -6.870  -0.009  -0.015  -0.002
 -0.005  -0.009  -0.334   0.009   0.001
 -0.008  -0.015   0.009  -0.324   0.002
 -0.001  -0.002   0.001   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.187   0.318   0.051
 -0.410   0.058  -0.026  -0.045  -0.007
  0.187  -0.026   0.012   0.020   0.003
  0.318  -0.045   0.020   0.035   0.006
  0.051  -0.007   0.003   0.006   0.001


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


    CHARGE:  cpu time      0.1488: real time      0.1488
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1207: real time      0.1207
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.36668     2.13228    11.27978     1.32731     8.21581     2.25261
  Hartree     8.43776     8.96537    10.03816     0.15287     0.94618     0.25943
  E(xc)      -5.97426    -5.92282    -5.81821     0.01525     0.09441     0.02588
  Local     -15.78199   -18.96340   -25.43182    -0.93316    -5.77599    -1.58368
  n-local    -5.37473    -5.59641    -6.04691    -0.06569    -0.40667    -0.11151
  augment     0.27653     0.25993     0.22608    -0.00493    -0.03053    -0.00836
  Kinetic    20.74651    19.08574    15.70902    -0.49230    -3.04743    -0.83553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02713    -0.02956    -0.03417    -0.00065    -0.00422    -0.00115
  in kB      -0.04346    -0.04736    -0.05474    -0.00104    -0.00676    -0.00184
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.013      -0.032       0.016      -0.044      -0.012

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.283E+01 0.103E+02 0.175E+02   -.352E+01 -.128E+02 -.218E+02   0.697E+00 0.254E+01 0.432E+01   -.761E-05 -.188E-04 -.335E-04
   -.283E+01 -.103E+02 -.175E+02   0.352E+01 0.128E+02 0.218E+02   -.697E+00 -.254E+01 -.432E+01   0.776E-05 0.401E-04 0.558E-04
 -----------------------------------------------------------------------------------------------
   0.198E-06 -.283E-04 -.374E-04   0.000E+00 0.000E+00 0.000E+00   0.174E-05 -.459E-05 -.304E-05   0.148E-06 0.213E-04 0.224E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94830      4.81145      4.68000         0.000478      0.001421      0.002643
      5.05170      5.18855      5.32000        -0.000476     -0.001433     -0.002661
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000012     -0.000018


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245506 eV

  energy  without entropy=       -6.77245506  energy(sigma->0) =       -6.77245506
 d Force = 0.2030314E-05[ 0.110E-05, 0.296E-05]  d Energy = 0.2923639E-05-0.893E-06
 d Force = 0.6899780E-05[ 0.453E-02,-0.451E-02]  d Ewald  = 0.6891181E-05 0.860E-08
 


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


    POTLOK:  cpu time      0.1550: real time      0.1551


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772455  see above
  kinetic energy EKIN   =         0.027473
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.81 K)
  nose potential ES     =        -0.003176
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748155 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0809: real time      0.0810
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3790: real time      1.3806


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0751
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1335: real time      0.1335
    MIXING:  cpu time      0.1223: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4550: real time      0.4551

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8031175E-06  (-0.8525605E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.91970E-05    rms(broyden)= 0.87901E-05
  rms(prec ) = 0.18470E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537582
  -Hartree energ DENC   =       -27.44132806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256296
  PAW double counting   =        23.34037778      -23.39176873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61136186
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245567 eV

  energy without entropy =       -6.77245567  energy(sigma->0) =       -6.77245567


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1645: real time      0.1646

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2144010E-06  (-0.1897648E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537582
  -Hartree energ DENC   =       -27.44130857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256010
  PAW double counting   =        23.34025762      -23.39164818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137910
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245589 eV

  energy without entropy =       -6.77245589  energy(sigma->0) =       -6.77245589


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3829     alpha+bet : -0.0552

 val. band max:      -10.3056895506   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1704448641   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1352446865
 Fermi energy:       -10.2277621258

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1704      0.00000
      3       0.3799      0.00000
      4       0.9515      0.00000
      5       0.9568      0.00000
      6       1.3551      0.00000
      7       1.3658      0.00000
      8       1.3836      0.00000
      9       1.9234      0.00000
     10       2.2544      0.00000
     11       2.2787      0.00000
     12       2.7069      0.00000
     13       2.7233      0.00000
     14       2.7406      0.00000
     15       2.8396      0.00000
     16       2.8651      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.005  -0.008  -0.001
 -4.036  -6.870  -0.009  -0.015  -0.003
 -0.005  -0.009  -0.333   0.009   0.001
 -0.008  -0.015   0.009  -0.325   0.002
 -0.001  -0.003   0.001   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.194   0.313   0.053
 -0.410   0.058  -0.027  -0.044  -0.008
  0.194  -0.027   0.013   0.021   0.004
  0.313  -0.044   0.021   0.034   0.006
  0.053  -0.008   0.004   0.006   0.001


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


    CHARGE:  cpu time      0.1515: real time      0.1515
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1123: real time      0.1124
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1201: real time      0.1201
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.34044     2.48162    10.90419     1.42259     8.39092     2.30058
  Hartree     8.44080     9.00631     9.99407     0.16384     0.96635     0.26495
  E(xc)      -5.97401    -5.91887    -5.82255     0.01635     0.09642     0.02644
  Local     -15.80053   -19.21039   -25.16617    -1.00015    -5.89908    -1.61739
  n-local    -5.37601    -5.61359    -6.02838    -0.07041    -0.41533    -0.11388
  augment     0.27644     0.25861     0.22749    -0.00528    -0.03118    -0.00855
  Kinetic    20.73671    18.95667    15.84759    -0.52765    -3.11236    -0.85331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02729    -0.02989    -0.03402    -0.00070    -0.00425    -0.00116
  in kB      -0.04372    -0.04789    -0.05450    -0.00111    -0.00682    -0.00186
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.011      -0.030       0.015      -0.045      -0.012

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.293E+01 0.107E+02 0.173E+02   -.365E+01 -.133E+02 -.215E+02   0.722E+00 0.263E+01 0.426E+01   0.492E-05 0.115E-04 0.742E-05
   -.293E+01 -.107E+02 -.173E+02   0.365E+01 0.133E+02 0.215E+02   -.722E+00 -.263E+01 -.426E+01   -.262E-05 -.209E-04 -.296E-04
 -----------------------------------------------------------------------------------------------
   -.122E-05 0.118E-04 0.303E-04   0.000E+00 0.000E+00 0.000E+00   -.148E-05 -.559E-07 0.413E-05   0.229E-05 -.933E-05 -.222E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94648      4.80480      4.68432         0.000487      0.001464      0.002511
      5.05352      5.19520      5.31568        -0.000487     -0.001461     -0.002498
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.000012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245589 eV

  energy  without entropy=       -6.77245589  energy(sigma->0) =       -6.77245589
 d Force = 0.1282666E-05[ 0.393E-06, 0.217E-05]  d Energy = 0.8270268E-06 0.456E-06
 d Force = 0.6549168E-05[ 0.452E-02,-0.451E-02]  d Ewald  = 0.6550285E-05-0.112E-08
 


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


    POTLOK:  cpu time      0.1558: real time      0.1559


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772456  see above
  kinetic energy EKIN   =         0.027415
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.14 K)
  nose potential ES     =        -0.003120
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748155 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
    WAVPRE:  cpu time      0.0767: real time      0.0767
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3812: real time      1.3827


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1274: real time      0.1274
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4404: real time      0.4406

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1258922E-05  (-0.8674534E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.18073E-04    rms(broyden)= 0.17883E-04
  rms(prec ) = 0.38701E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536967
  -Hartree energ DENC   =       -27.44135019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256808
  PAW double counting   =        23.34116077      -23.39255110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61133807
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245441 eV

  energy without entropy =       -6.77245441  energy(sigma->0) =       -6.77245441


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5667225E-06  (-0.1788347E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536967
  -Hartree energ DENC   =       -27.44122666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254945
  PAW double counting   =        23.34095043      -23.39234007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144423
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245498 eV

  energy without entropy =       -6.77245498  energy(sigma->0) =       -6.77245498


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3899     alpha+bet : -0.0552

 val. band max:      -10.3057221173   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1766426852   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1290794320
 Fermi energy:       -10.2278443518

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1766      0.00000
      3       0.3802      0.00000
      4       0.9468      0.00000
      5       0.9550      0.00000
      6       1.3439      0.00000
      7       1.3610      0.00000
      8       1.3763      0.00000
      9       1.9197      0.00000
     10       2.2423      0.00000
     11       2.2682      0.00000
     12       2.7034      0.00000
     13       2.7235      0.00000
     14       2.7339      0.00000
     15       2.8273      0.00000
     16       2.8567      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.005  -0.007  -0.001
 -4.036  -6.870  -0.010  -0.015  -0.003
 -0.005  -0.010  -0.333   0.009   0.002
 -0.007  -0.015   0.009  -0.325   0.002
 -0.001  -0.003   0.002   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.200   0.309   0.055
 -0.410   0.058  -0.028  -0.044  -0.008
  0.200  -0.028   0.014   0.021   0.004
  0.309  -0.044   0.021   0.033   0.006
  0.055  -0.008   0.004   0.006   0.001


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


    CHARGE:  cpu time      0.1489: real time      0.1490
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1205: real time      0.1205
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.31371     2.83752    10.52156     1.51966     8.55003     2.34416
  Hartree     8.44395     9.04806     9.94920     0.17502     0.98467     0.26997
  E(xc)      -5.97369    -5.91479    -5.82691     0.01746     0.09825     0.02694
  Local     -15.81945   -19.46206   -24.89561    -1.06839    -6.01093    -1.64803
  n-local    -5.37733    -5.63112    -6.00954    -0.07522    -0.42320    -0.11604
  augment     0.27635     0.25726     0.22892    -0.00564    -0.03177    -0.00871
  Kinetic    20.72686    18.82531    15.98885    -0.56365    -3.17137    -0.86947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02728    -0.03008    -0.03379    -0.00075    -0.00432    -0.00119
  in kB      -0.04371    -0.04819    -0.05413    -0.00120    -0.00692    -0.00190
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.009      -0.028       0.014      -0.046      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.302E+01 0.110E+02 0.170E+02   -.377E+01 -.137E+02 -.212E+02   0.746E+00 0.272E+01 0.420E+01   0.118E-05 0.936E-05 0.183E-05
   -.302E+01 -.110E+02 -.170E+02   0.377E+01 0.137E+02 0.212E+02   -.746E+00 -.272E+01 -.420E+01   -.114E-06 -.570E-05 0.750E-05
 -----------------------------------------------------------------------------------------------
   -.238E-05 -.379E-05 -.115E-04   0.000E+00 0.000E+00 0.000E+00   -.646E-06 0.292E-06 -.184E-05   0.106E-05 0.366E-05 0.933E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94469      4.79825      4.68878         0.000498      0.001519      0.002430
      5.05531      5.20175      5.31122        -0.000500     -0.001519     -0.002434
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000000     -0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245498 eV

  energy  without entropy=       -6.77245498  energy(sigma->0) =       -6.77245498
 d Force = 0.7132975E-06[-0.152E-08, 0.143E-05]  d Energy =-0.9066003E-06 0.162E-05
 d Force = 0.6152341E-05[ 0.451E-02,-0.449E-02]  d Ewald  = 0.6153353E-05-0.101E-08
 


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


    POTLOK:  cpu time      0.1563: real time      0.1563


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772455  see above
  kinetic energy EKIN   =         0.027329
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.14 K)
  nose potential ES     =        -0.003038
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0789: real time      0.0789
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0092
     LOOP+:  cpu time      1.3657: real time      1.3674


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1301: real time      0.1302
    MIXING:  cpu time      0.1209: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4511: real time      0.4513

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1437838E-06  (-0.8663077E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418917 magnetization 

 Broyden mixing:
  rms(total) = 0.17036E-04    rms(broyden)= 0.16823E-04
  rms(prec ) = 0.37864E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536395
  -Hartree energ DENC   =       -27.44113393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253705
  PAW double counting   =        23.34224434      -23.39363322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151917
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245456 eV

  energy without entropy =       -6.77245456  energy(sigma->0) =       -6.77245456


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1652: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5602744E-06  (-0.5111577E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536395
  -Hartree energ DENC   =       -27.44120443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254703
  PAW double counting   =        23.34240151      -23.39379092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145868
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245512 eV

  energy without entropy =       -6.77245512  energy(sigma->0) =       -6.77245512


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3900     alpha+bet : -0.0552

 val. band max:      -10.3057293419   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1767345747   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1289947672
 Fermi energy:       -10.2278599767

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1767      0.00000
      3       0.3798      0.00000
      4       0.9482      0.00000
      5       0.9553      0.00000
      6       1.3440      0.00000
      7       1.3607      0.00000
      8       1.3756      0.00000
      9       1.9180      0.00000
     10       2.2438      0.00000
     11       2.2660      0.00000
     12       2.7037      0.00000
     13       2.7226      0.00000
     14       2.7355      0.00000
     15       2.8264      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
 -2.342  -4.036  -0.005  -0.007  -0.001
 -4.036  -6.870  -0.010  -0.015  -0.003
 -0.005  -0.010  -0.333   0.009   0.002
 -0.007  -0.015   0.009  -0.325   0.002
 -0.001  -0.003   0.002   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.207   0.304   0.057
 -0.410   0.058  -0.029  -0.043  -0.008
  0.207  -0.029   0.015   0.022   0.004
  0.304  -0.043   0.022   0.032   0.006
  0.057  -0.008   0.004   0.006   0.001


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


    CHARGE:  cpu time      0.1547: real time      0.1547
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1212: real time      0.1212
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.28655     3.19910    10.13281     1.61828     8.69284     2.38326
  Hartree     8.44714     9.09046     9.90362     0.18638     1.00112     0.27447
  E(xc)      -5.97338    -5.91065    -5.83136     0.01859     0.09989     0.02739
  Local     -15.83865   -19.71775   -24.62073    -1.13772    -6.11133    -1.67552
  n-local    -5.37868    -5.64893    -5.99039    -0.08010    -0.43027    -0.11797
  augment     0.27625     0.25590     0.23034    -0.00601    -0.03229    -0.00886
  Kinetic    20.71686    18.69187    16.13236    -0.60023    -3.22434    -0.88398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02727    -0.03024    -0.03359    -0.00081    -0.00439    -0.00121
  in kB      -0.04369    -0.04846    -0.05382    -0.00129    -0.00703    -0.00194
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040       0.007      -0.026       0.014      -0.046      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E+01 0.114E+02 0.168E+02   -.389E+01 -.142E+02 -.209E+02   0.770E+00 0.281E+01 0.414E+01   -.208E-05 0.241E-05 -.947E-05
   -.312E+01 -.114E+02 -.168E+02   0.389E+01 0.142E+02 0.209E+02   -.770E+00 -.281E+01 -.414E+01   0.125E-07 -.769E-06 0.111E-04
 -----------------------------------------------------------------------------------------------
   0.189E-05 -.208E-05 -.267E-05   0.000E+00 0.000E+00 0.000E+00   0.933E-06 0.416E-07 -.209E-06   -.206E-05 0.164E-05 0.164E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94292      4.79180      4.69337         0.000515      0.001597      0.002391
      5.05708      5.20820      5.30663        -0.000515     -0.001597     -0.002392
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245512 eV

  energy  without entropy=       -6.77245512  energy(sigma->0) =       -6.77245512
 d Force = 0.3057379E-06[-0.409E-06, 0.102E-05]  d Energy = 0.1373356E-06 0.168E-06
 d Force = 0.5713173E-05[ 0.449E-02,-0.448E-02]  d Ewald  = 0.5714074E-05-0.901E-09
 


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


    POTLOK:  cpu time      0.1567: real time      0.1575


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772455  see above
  kinetic energy EKIN   =         0.027217
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.84 K)
  nose potential ES     =        -0.002932
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0754: real time      0.0754
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.3798: real time      1.3823


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1305: real time      0.1305
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4534: real time      0.4536

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2722449E-05  (-0.9276993E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.78596E-05    rms(broyden)= 0.73889E-05
  rms(prec ) = 0.12402E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535872
  -Hartree energ DENC   =       -27.44124702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255253
  PAW double counting   =        23.34438423      -23.39577432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141784
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245728 eV

  energy without entropy =       -6.77245728  energy(sigma->0) =       -6.77245728


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9194621E-07  (-0.6841390E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535872
  -Hartree energ DENC   =       -27.44122480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254917
  PAW double counting   =        23.34432577      -23.39571565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143701
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245737 eV

  energy without entropy =       -6.77245737  energy(sigma->0) =       -6.77245737


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3763     alpha+bet : -0.0552

 val. band max:      -10.3057185056   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1642521730   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1414663326
 Fermi energy:       -10.2277782127

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1643      0.00000
      3       0.3772      0.00000
      4       0.9550      0.00000
      5       0.9683      0.00000
      6       1.3659      0.00000
      7       1.3752      0.00000
      8       1.3863      0.00000
      9       1.9095      0.00000
     10       2.2736      0.00000
     11       2.2861      0.00000
     12       2.7009      0.00000
     13       2.7196      0.00000
     14       2.7616      0.00000
     15       2.8599      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
 -2.342  -4.036  -0.005  -0.007  -0.001
 -4.036  -6.870  -0.010  -0.015  -0.003
 -0.005  -0.010  -0.332   0.009   0.002
 -0.007  -0.015   0.009  -0.326   0.003
 -0.001  -0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.213   0.300   0.058
 -0.410   0.058  -0.030  -0.042  -0.008
  0.213  -0.030   0.016   0.022   0.004
  0.300  -0.042   0.022   0.031   0.006
  0.058  -0.008   0.004   0.006   0.001


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


    CHARGE:  cpu time      0.1488: real time      0.1489
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1144: real time      0.1145
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1229: real time      0.1230
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.25904     3.56549     9.73890     1.71820     8.81911     2.41782
  Hartree     8.45036     9.13342     9.85742     0.19789     1.01566     0.27846
  E(xc)      -5.97306    -5.90647    -5.83586     0.01974     0.10134     0.02778
  Local     -15.85811   -19.97682   -24.34217    -1.20797    -6.20010    -1.69982
  n-local    -5.38003    -5.66696    -5.97098    -0.08505    -0.43651    -0.11968
  augment     0.27614     0.25455     0.23179    -0.00638    -0.03277    -0.00898
  Kinetic    20.70667    18.55660    16.27774    -0.63728    -3.27118    -0.89680
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02732    -0.03043    -0.03342    -0.00086    -0.00445    -0.00122
  in kB      -0.04377    -0.04875    -0.05355    -0.00137    -0.00713    -0.00196
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040       0.005      -0.024       0.013      -0.047      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.322E+01 0.117E+02 0.165E+02   -.401E+01 -.146E+02 -.206E+02   0.793E+00 0.289E+01 0.407E+01   0.660E-06 0.143E-05 0.161E-06
   -.322E+01 -.117E+02 -.165E+02   0.401E+01 0.146E+02 0.206E+02   -.793E+00 -.289E+01 -.407E+01   -.582E-06 -.433E-05 -.646E-05
 -----------------------------------------------------------------------------------------------
   0.126E-05 0.411E-05 0.842E-05   0.000E+00 0.000E+00 0.000E+00   0.112E-06 0.155E-06 0.106E-05   0.785E-07 -.290E-05 -.630E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94118      4.78547      4.69810         0.000525      0.001608      0.002303
      5.05882      5.21453      5.30190        -0.000524     -0.001607     -0.002300
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245737 eV

  energy  without entropy=       -6.77245737  energy(sigma->0) =       -6.77245737
 d Force = 0.1028957E-06[-0.408E-06, 0.613E-06]  d Energy = 0.2254121E-05-0.215E-05
 d Force = 0.5236669E-05[ 0.447E-02,-0.446E-02]  d Ewald  = 0.5237445E-05-0.776E-09
 


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


    POTLOK:  cpu time      0.1572: real time      0.1572


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772457  see above
  kinetic energy EKIN   =         0.027082
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.28 K)
  nose potential ES     =        -0.002803
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748155 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
    WAVPRE:  cpu time      0.0750: real time      0.0751
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3810: real time      1.3828


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1307: real time      0.1307
    MIXING:  cpu time      0.1206: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4355: real time      0.4357

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2632890E-05  (-0.1109277E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.10467E-04    rms(broyden)= 0.10136E-04
  rms(prec ) = 0.32162E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535399
  -Hartree energ DENC   =       -27.44114525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254180
  PAW double counting   =        23.34627093      -23.39766012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150243
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245465 eV

  energy without entropy =       -6.77245465  energy(sigma->0) =       -6.77245465


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1791: real time      0.1791

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5868297E-06  (-0.7849579E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535399
  -Hartree energ DENC   =       -27.44118156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254631
  PAW double counting   =        23.34634059      -23.39773006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147094
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245523 eV

  energy without entropy =       -6.77245523  energy(sigma->0) =       -6.77245523


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3872     alpha+bet : -0.0552

 val. band max:      -10.3057354680   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1736733769   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1320620911
 Fermi energy:       -10.2277381788

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1737      0.00000
      3       0.3757      0.00000
      4       0.9503      0.00000
      5       0.9687      0.00000
      6       1.3292      0.00000
      7       1.3766      0.00000
      8       1.3843      0.00000
      9       1.8832      0.00000
     10       2.2712      0.00000
     11       2.2736      0.00000
     12       2.6921      0.00000
     13       2.7126      0.00000
     14       2.7612      0.00000
     15       2.8214      0.00000
     16       2.8769      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.005  -0.007  -0.001
 -4.036  -6.870  -0.011  -0.014  -0.003
 -0.005  -0.011  -0.332   0.009   0.002
 -0.007  -0.014   0.009  -0.326   0.003
 -0.001  -0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.219   0.295   0.060
 -0.410   0.058  -0.031  -0.042  -0.008
  0.219  -0.031   0.017   0.022   0.005
  0.295  -0.042   0.022   0.030   0.006
  0.060  -0.008   0.005   0.006   0.001


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


    CHARGE:  cpu time      0.1477: real time      0.1477
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0163: real time      0.0164
    MIXING:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.23123     3.93583     9.34076     1.81918     8.92867     2.44779
  Hartree     8.45362     9.17686     9.81073     0.20952     1.02828     0.28191
  E(xc)      -5.97274    -5.90222    -5.84042     0.02090     0.10260     0.02813
  Local     -15.87778   -20.23870   -24.06064    -1.27896    -6.27713    -1.72089
  n-local    -5.38141    -5.68520    -5.95137    -0.09005    -0.44194    -0.12116
  augment     0.27605     0.25319     0.23324    -0.00676    -0.03317    -0.00909
  Kinetic    20.69643    18.41991    16.42475    -0.67474    -3.31183    -0.90792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02731    -0.03059    -0.03321    -0.00091    -0.00452    -0.00124
  in kB      -0.04376    -0.04901    -0.05321    -0.00145    -0.00725    -0.00199
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040       0.002      -0.022       0.013      -0.047      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.331E+01 0.121E+02 0.162E+02   -.412E+01 -.150E+02 -.202E+02   0.816E+00 0.298E+01 0.401E+01   -.222E-06 -.589E-05 0.264E-05
   -.331E+01 -.121E+02 -.162E+02   0.412E+01 0.150E+02 0.202E+02   -.816E+00 -.298E+01 -.401E+01   0.132E-05 0.104E-04 0.500E-05
 -----------------------------------------------------------------------------------------------
   -.180E-05 -.650E-05 -.107E-04   0.000E+00 0.000E+00 0.000E+00   -.164E-06 -.518E-06 -.130E-05   0.110E-05 0.451E-05 0.764E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93948      4.77925      4.70296         0.000549      0.001630      0.002261
      5.06052      5.22075      5.29704        -0.000550     -0.001632     -0.002266
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000003     -0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245523 eV

  energy  without entropy=       -6.77245523  energy(sigma->0) =       -6.77245523
 d Force = 0.2125190E-06[-0.162E-06, 0.587E-06]  d Energy =-0.2138006E-05 0.235E-05
 d Force = 0.4728001E-05[ 0.444E-02,-0.444E-02]  d Ewald  = 0.4728651E-05-0.650E-09
 


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


    POTLOK:  cpu time      0.1567: real time      0.1567


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772455  see above
  kinetic energy EKIN   =         0.026927
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.47 K)
  nose potential ES     =        -0.002654
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0752: real time      0.0752
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3743: real time      1.3759


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1318: real time      0.1319
    MIXING:  cpu time      0.1245: real time      0.1245
    --------------------------------------------
      LOOP:  cpu time      0.4484: real time      0.4486

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1546436E-06  (-0.1007789E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.10805E-04    rms(broyden)= 0.10494E-04
  rms(prec ) = 0.37709E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534980
  -Hartree energ DENC   =       -27.44126447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255894
  PAW double counting   =        23.34866213      -23.40005235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139497
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245449 eV

  energy without entropy =       -6.77245449  energy(sigma->0) =       -6.77245449


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0664: real time      0.0666
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1661: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5903571E-06  (-0.1257618E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534980
  -Hartree energ DENC   =       -27.44127229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255955
  PAW double counting   =        23.34864096      -23.40003107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138845
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245508 eV

  energy without entropy =       -6.77245508  energy(sigma->0) =       -6.77245508


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3876     alpha+bet : -0.0552

 val. band max:      -10.3056942242   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1744974213   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1311968029
 Fermi energy:       -10.2277273195

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1745      0.00000
      3       0.3784      0.00000
      4       0.9509      0.00000
      5       0.9617      0.00000
      6       1.3360      0.00000
      7       1.3674      0.00000
      8       1.3845      0.00000
      9       1.8928      0.00000
     10       2.2657      0.00000
     11       2.2730      0.00000
     12       2.7002      0.00000
     13       2.7158      0.00000
     14       2.7503      0.00000
     15       2.8261      0.00000
     16       2.8718      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.005  -0.007  -0.001
 -4.036  -6.870  -0.011  -0.014  -0.003
 -0.005  -0.011  -0.332   0.009   0.002
 -0.007  -0.014   0.009  -0.327   0.003
 -0.001  -0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.225   0.290   0.062
 -0.410   0.058  -0.032  -0.041  -0.009
  0.225  -0.032   0.017   0.022   0.005
  0.290  -0.041   0.022   0.029   0.006
  0.062  -0.009   0.005   0.006   0.001


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


    CHARGE:  cpu time      0.1466: real time      0.1466
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1232: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.20320     4.30924     8.93931     1.92099     9.02143     2.47315
  Hartree     8.45691     9.22065     9.76363     0.22124     1.03896     0.28483
  E(xc)      -5.97244    -5.89797    -5.84502     0.02207     0.10367     0.02842
  Local     -15.89760   -20.50274   -23.77674    -1.35054    -6.34234    -1.73872
  n-local    -5.38279    -5.70358    -5.93159    -0.09509    -0.44652    -0.12242
  augment     0.27595     0.25181     0.23470    -0.00714    -0.03352    -0.00919
  Kinetic    20.68605    18.28203    16.57293    -0.71250    -3.34623    -0.91732
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02738    -0.03081    -0.03303    -0.00096    -0.00455    -0.00125
  in kB      -0.04386    -0.04937    -0.05292    -0.00154    -0.00729    -0.00200
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040       0.000      -0.020       0.012      -0.048      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.340E+01 0.124E+02 0.160E+02   -.424E+01 -.155E+02 -.199E+02   0.839E+00 0.306E+01 0.394E+01   0.690E-06 0.595E-06 0.150E-04
   -.340E+01 -.124E+02 -.160E+02   0.424E+01 0.155E+02 0.199E+02   -.839E+00 -.306E+01 -.394E+01   -.526E-05 -.971E-05 -.307E-04
 -----------------------------------------------------------------------------------------------
   0.409E-05 0.133E-04 0.202E-04   0.000E+00 0.000E+00 0.000E+00   0.361E-06 0.115E-05 0.242E-05   -.457E-05 -.911E-05 -.156E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93781      4.77315      4.70794         0.000578      0.001632      0.002217
      5.06219      5.22685      5.29206        -0.000578     -0.001626     -0.002210
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000005      0.000007


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245508 eV

  energy  without entropy=       -6.77245508  energy(sigma->0) =       -6.77245508
 d Force = 0.5366222E-06[ 0.252E-06, 0.822E-06]  d Energy =-0.1511162E-06 0.688E-06
 d Force = 0.4192207E-05[ 0.442E-02,-0.441E-02]  d Ewald  = 0.4192729E-05-0.523E-09
 


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


    POTLOK:  cpu time      0.1580: real time      0.1580


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772455  see above
  kinetic energy EKIN   =         0.026754
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.47 K)
  nose potential ES     =        -0.002487
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748152 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0744: real time      0.0744
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3721: real time      1.3740


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0768
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0503: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1296: real time      0.1296
    MIXING:  cpu time      0.1236: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4471: real time      0.4473

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2905109E-05  (-0.9147999E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.11521E-04    rms(broyden)= 0.11223E-04
  rms(prec ) = 0.21899E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534616
  -Hartree energ DENC   =       -27.44110399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253216
  PAW double counting   =        23.35012835      -23.40151682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152969
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245740 eV

  energy without entropy =       -6.77245740  energy(sigma->0) =       -6.77245740


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2949459E-06  (-0.2142695E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534616
  -Hartree energ DENC   =       -27.44114052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253737
  PAW double counting   =        23.35028028      -23.40166918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149823
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245769 eV

  energy without entropy =       -6.77245769  energy(sigma->0) =       -6.77245769


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3794     alpha+bet : -0.0552

 val. band max:      -10.3057491168   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1670656264   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1386834904
 Fermi energy:       -10.2277977832

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1671      0.00000
      3       0.3815      0.00000
      4       0.9512      0.00000
      5       0.9577      0.00000
      6       1.3612      0.00000
      7       1.3686      0.00000
      8       1.3879      0.00000
      9       1.9287      0.00000
     10       2.2547      0.00000
     11       2.2832      0.00000
     12       2.7086      0.00000
     13       2.7283      0.00000
     14       2.7395      0.00000
     15       2.8534      0.00000
     16       2.8691      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.006  -0.007  -0.002
 -4.036  -6.870  -0.011  -0.014  -0.003
 -0.006  -0.011  -0.331   0.009   0.002
 -0.007  -0.014   0.009  -0.327   0.003
 -0.002  -0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.231   0.285   0.063
 -0.410   0.058  -0.033  -0.040  -0.009
  0.231  -0.033   0.018   0.023   0.005
  0.285  -0.040   0.023   0.028   0.006
  0.063  -0.009   0.005   0.006   0.001


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


    CHARGE:  cpu time      0.1481: real time      0.1482
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1130
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1232: real time      0.1232
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.17500     4.68490     8.53545     2.02341     9.09735     2.49389
  Hartree     8.46022     9.26472     9.71629     0.23304     1.04770     0.28722
  E(xc)      -5.97209    -5.89365    -5.84961     0.02325     0.10454     0.02866
  Local     -15.91755   -20.76839   -23.49118    -1.42255    -6.39571    -1.75330
  n-local    -5.38419    -5.72209    -5.91171    -0.10016    -0.45028    -0.12345
  augment     0.27584     0.25044     0.23618    -0.00752    -0.03380    -0.00927
  Kinetic    20.67568    18.14339    16.72204    -0.75050    -3.37438    -0.92501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02734    -0.03093    -0.03280    -0.00103    -0.00459    -0.00126
  in kB      -0.04380    -0.04955    -0.05255    -0.00165    -0.00735    -0.00202
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040      -0.002      -0.018       0.011      -0.048      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.349E+01 0.127E+02 0.157E+02   -.435E+01 -.159E+02 -.196E+02   0.861E+00 0.314E+01 0.387E+01   -.173E-05 -.688E-05 0.387E-05
   -.349E+01 -.127E+02 -.157E+02   0.435E+01 0.159E+02 0.196E+02   -.861E+00 -.314E+01 -.387E+01   0.626E-05 0.248E-04 0.233E-04
 -----------------------------------------------------------------------------------------------
   -.662E-05 -.255E-04 -.352E-04   0.000E+00 0.000E+00 0.000E+00   -.720E-06 -.237E-05 -.398E-05   0.453E-05 0.179E-04 0.272E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93618      4.76718      4.71304         0.000612      0.001673      0.002207
      5.06382      5.23282      5.28696        -0.000615     -0.001683     -0.002219
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000010     -0.000012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245769 eV

  energy  without entropy=       -6.77245769  energy(sigma->0) =       -6.77245769
 d Force = 0.8621591E-06[ 0.510E-06, 0.121E-05]  d Energy = 0.2609698E-05-0.175E-05
 d Force = 0.3634823E-05[ 0.439E-02,-0.438E-02]  d Ewald  = 0.3635209E-05-0.386E-09
 


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


    POTLOK:  cpu time      0.1571: real time      0.1575


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772458  see above
  kinetic energy EKIN   =         0.026568
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.31 K)
  nose potential ES     =        -0.002305
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748154 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0767: real time      0.0767
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3719: real time      1.3740


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1322: real time      0.1323
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4479: real time      0.4481

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2414926E-06  (-0.7313676E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.28459E-04    rms(broyden)= 0.28341E-04
  rms(prec ) = 0.43270E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534303
  -Hartree energ DENC   =       -27.44141857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257829
  PAW double counting   =        23.35292487      -23.40431638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61125531
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245764 eV

  energy without entropy =       -6.77245764  energy(sigma->0) =       -6.77245764


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1798: real time      0.1799

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3448293E-06  (-0.5660088E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534303
  -Hartree energ DENC   =       -27.44126109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255498
  PAW double counting   =        23.35249143      -23.40388166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139110
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245798 eV

  energy without entropy =       -6.77245798  energy(sigma->0) =       -6.77245798


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3862     alpha+bet : -0.0552

 val. band max:      -10.3056955499   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1731478155   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1325477344
 Fermi energy:       -10.2277971924

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1731      0.00000
      3       0.3793      0.00000
      4       0.9511      0.00000
      5       0.9571      0.00000
      6       1.3469      0.00000
      7       1.3668      0.00000
      8       1.3794      0.00000
      9       1.9171      0.00000
     10       2.2539      0.00000
     11       2.2717      0.00000
     12       2.7040      0.00000
     13       2.7234      0.00000
     14       2.7404      0.00000
     15       2.8308      0.00000
     16       2.8602      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.006  -0.007  -0.002
 -4.036  -6.870  -0.012  -0.014  -0.003
 -0.006  -0.012  -0.331   0.010   0.002
 -0.007  -0.014   0.010  -0.328   0.003
 -0.002  -0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.237   0.280   0.065
 -0.410   0.058  -0.033  -0.040  -0.009
  0.237  -0.033   0.019   0.023   0.005
  0.280  -0.040   0.023   0.027   0.006
  0.065  -0.009   0.005   0.006   0.001


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


    CHARGE:  cpu time      0.1487: real time      0.1487
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1218: real time      0.1218
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.14671     5.06199     8.13006     2.12620     9.15644     2.51000
  Hartree     8.46352     9.30892     9.66873     0.24488     1.05451     0.28907
  E(xc)      -5.97179    -5.88936    -5.85427     0.02443     0.10522     0.02884
  Local     -15.93754   -21.03501   -23.20450    -1.49481    -6.43724    -1.76462
  n-local    -5.38558    -5.74064    -5.89173    -0.10524    -0.45320    -0.12424
  augment     0.27573     0.24907     0.23767    -0.00791    -0.03402    -0.00933
  Kinetic    20.66518    18.00416    16.87161    -0.78862    -3.39629    -0.93098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02744    -0.03112    -0.03269    -0.00108    -0.00458    -0.00126
  in kB      -0.04397    -0.04986    -0.05238    -0.00173    -0.00734    -0.00202
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.004      -0.016       0.011      -0.048      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.358E+01 0.130E+02 0.154E+02   -.446E+01 -.163E+02 -.192E+02   0.883E+00 0.322E+01 0.380E+01   -.225E-05 -.337E-05 -.180E-04
   -.358E+01 -.130E+02 -.154E+02   0.446E+01 0.163E+02 0.192E+02   -.883E+00 -.322E+01 -.380E+01   -.886E-05 -.373E-04 -.399E-04
 -----------------------------------------------------------------------------------------------
   0.140E-04 0.552E-04 0.757E-04   0.000E+00 0.000E+00 0.000E+00   0.104E-05 0.482E-05 0.923E-05   -.111E-04 -.407E-04 -.579E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93458      4.76133      4.71825         0.000630      0.001716      0.002160
      5.06542      5.23867      5.28175        -0.000627     -0.001697     -0.002133
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000019      0.000027


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245798 eV

  energy  without entropy=       -6.77245798  energy(sigma->0) =       -6.77245798
 d Force = 0.9402103E-06[ 0.403E-06, 0.148E-05]  d Energy = 0.2913760E-06 0.649E-06
 d Force = 0.3124816E-05[ 0.435E-02,-0.435E-02]  d Ewald  = 0.3125088E-05-0.272E-09
 


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


    POTLOK:  cpu time      0.1589: real time      0.1590


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772458  see above
  kinetic energy EKIN   =         0.026371
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.02 K)
  nose potential ES     =        -0.002112
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0794: real time      0.0794
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3917: real time      1.3934


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1280: real time      0.1280
    MIXING:  cpu time      0.1211: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4411: real time      0.4413

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3217885E-05  (-0.8345426E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418917 magnetization 

 Broyden mixing:
  rms(total) = 0.19932E-04    rms(broyden)= 0.19775E-04
  rms(prec ) = 0.60335E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534056
  -Hartree energ DENC   =       -27.44109505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253410
  PAW double counting   =        23.35333595      -23.40472456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153185
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245442 eV

  energy without entropy =       -6.77245442  energy(sigma->0) =       -6.77245442


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1652: real time      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9219100E-06  (-0.5666919E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534056
  -Hartree energ DENC   =       -27.44117650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254545
  PAW double counting   =        23.35350036      -23.40488953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146210
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245534 eV

  energy without entropy =       -6.77245534  energy(sigma->0) =       -6.77245534


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3923     alpha+bet : -0.0552

 val. band max:      -10.3057310522   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1792746623   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1264563899
 Fermi energy:       -10.2278818049

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1793      0.00000
      3       0.3779      0.00000
      4       0.9501      0.00000
      5       0.9567      0.00000
      6       1.3399      0.00000
      7       1.3564      0.00000
      8       1.3758      0.00000
      9       1.9042      0.00000
     10       2.2514      0.00000
     11       2.2615      0.00000
     12       2.7001      0.00000
     13       2.7176      0.00000
     14       2.7412      0.00000
     15       2.8229      0.00000
     16       2.8519      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.006  -0.007  -0.002
 -4.036  -6.870  -0.012  -0.013  -0.003
 -0.006  -0.012  -0.330   0.010   0.002
 -0.007  -0.013   0.010  -0.328   0.003
 -0.002  -0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.242   0.274   0.067
 -0.410   0.058  -0.034  -0.039  -0.009
  0.242  -0.034   0.020   0.023   0.006
  0.274  -0.039   0.023   0.026   0.006
  0.067  -0.009   0.006   0.006   0.002


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


    CHARGE:  cpu time      0.1474: real time      0.1474
    FORLOC:  cpu time      0.0110: real time      0.0110
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1133: real time      0.1134
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1225: real time      0.1226
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.11838     5.43974     7.72397     2.22915     9.19878     2.52150
  Hartree     8.46686     9.35323     9.62113     0.25673     1.05939     0.29040
  E(xc)      -5.97145    -5.88503    -5.85890     0.02561     0.10570     0.02897
  Local     -15.95759   -21.30214   -22.91738    -1.56719    -6.46702    -1.77272
  n-local    -5.38699    -5.75926    -5.87174    -0.11034    -0.45530    -0.12481
  augment     0.27562     0.24769     0.23916    -0.00829    -0.03418    -0.00937
  Kinetic    20.65478    17.86480    17.02153    -0.82681    -3.41200    -0.93525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02739    -0.03122    -0.03248    -0.00113    -0.00463    -0.00128
  in kB      -0.04389    -0.05002    -0.05205    -0.00182    -0.00742    -0.00205
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.007      -0.014       0.010      -0.048      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.366E+01 0.134E+02 0.151E+02   -.456E+01 -.167E+02 -.188E+02   0.904E+00 0.330E+01 0.373E+01   0.104E-05 0.133E-04 -.709E-05
   -.366E+01 -.134E+02 -.151E+02   0.456E+01 0.167E+02 0.188E+02   -.904E+00 -.330E+01 -.373E+01   0.556E-05 0.107E-04 0.365E-04
 -----------------------------------------------------------------------------------------------
   -.942E-05 -.317E-04 -.379E-04   0.000E+00 0.000E+00 0.000E+00   -.107E-05 -.358E-05 -.473E-05   0.659E-05 0.240E-04 0.294E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93301      4.75562      4.72357         0.000646      0.001806      0.002169
      5.06699      5.24438      5.27643        -0.000650     -0.001817     -0.002183
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000011     -0.000013


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245534 eV

  energy  without entropy=       -6.77245534  energy(sigma->0) =       -6.77245534
 d Force = 0.8807350E-06[ 0.408E-06, 0.135E-05]  d Energy =-0.2640804E-05 0.352E-05
 d Force = 0.2475672E-05[ 0.432E-02,-0.432E-02]  d Ewald  = 0.2475791E-05-0.119E-09
 


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


    POTLOK:  cpu time      0.1566: real time      0.1566


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772455  see above
  kinetic energy EKIN   =         0.026166
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.65 K)
  nose potential ES     =        -0.001910
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0762: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3670: real time      1.3687


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0761
    SETDIJ:  cpu time      0.0672: real time      0.0673
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1256: real time      0.1256
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4425: real time      0.4427

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3615987E-05  (-0.9854571E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.12958E-04    rms(broyden)= 0.12698E-04
  rms(prec ) = 0.35577E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533866
  -Hartree energ DENC   =       -27.44133195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256704
  PAW double counting   =        23.35450210      -23.40589230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61132801
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245804 eV

  energy without entropy =       -6.77245804  energy(sigma->0) =       -6.77245804


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1662: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5167537E-06  (-0.1525212E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533866
  -Hartree energ DENC   =       -27.44130441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256261
  PAW double counting   =        23.35450201      -23.40589201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61135186
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245855 eV

  energy without entropy =       -6.77245855  energy(sigma->0) =       -6.77245855


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3847     alpha+bet : -0.0552

 val. band max:      -10.3056759308   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722265723   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1334493585
 Fermi energy:       -10.2277690641

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1722      0.00000
      3       0.3765      0.00000
      4       0.9520      0.00000
      5       0.9656      0.00000
      6       1.3519      0.00000
      7       1.3634      0.00000
      8       1.3836      0.00000
      9       1.9011      0.00000
     10       2.2628      0.00000
     11       2.2750      0.00000
     12       2.6975      0.00000
     13       2.7170      0.00000
     14       2.7554      0.00000
     15       2.8413      0.00000
     16       2.8617      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.006  -0.006  -0.002
 -4.036  -6.870  -0.012  -0.013  -0.003
 -0.006  -0.012  -0.330   0.010   0.002
 -0.006  -0.013   0.010  -0.328   0.003
 -0.002  -0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.248   0.269   0.068
 -0.410   0.058  -0.035  -0.038  -0.010
  0.248  -0.035   0.021   0.023   0.006
  0.269  -0.038   0.023   0.025   0.006
  0.068  -0.010   0.006   0.006   0.002


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


    CHARGE:  cpu time      0.1506: real time      0.1507
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1225: real time      0.1225
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1248: real time      0.1248
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.09006     5.81740     7.31799     2.33206     9.22447     2.52843
  Hartree     8.47017     9.39751     9.57350     0.26858     1.06235     0.29120
  E(xc)      -5.97115    -5.88072    -5.86357     0.02680     0.10600     0.02905
  Local     -15.97761   -21.56917   -22.63028    -1.63954    -6.48507    -1.77759
  n-local    -5.38838    -5.77784    -5.85174    -0.11544    -0.45657    -0.12516
  augment     0.27551     0.24629     0.24066    -0.00867    -0.03428    -0.00941
  Kinetic    20.64427    17.72533    17.17137    -0.86498    -3.42154    -0.93782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02748    -0.03146    -0.03232    -0.00117    -0.00464    -0.00129
  in kB      -0.04403    -0.05040    -0.05178    -0.00188    -0.00743    -0.00206
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.009      -0.013       0.009      -0.048      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.375E+01 0.137E+02 0.148E+02   -.467E+01 -.170E+02 -.185E+02   0.924E+00 0.337E+01 0.366E+01   0.452E-06 0.516E-05 -.933E-05
   -.375E+01 -.137E+02 -.148E+02   0.467E+01 0.170E+02 0.185E+02   -.924E+00 -.337E+01 -.366E+01   -.838E-05 -.352E-04 -.229E-04
 -----------------------------------------------------------------------------------------------
   0.114E-04 0.402E-04 0.416E-04   0.000E+00 0.000E+00 0.000E+00   0.131E-05 0.459E-05 0.451E-05   -.793E-05 -.300E-04 -.322E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93149      4.75004      4.72899         0.000661      0.001877      0.002113
      5.06851      5.24996      5.27101        -0.000656     -0.001862     -0.002099
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000015      0.000014


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245855 eV

  energy  without entropy=       -6.77245855  energy(sigma->0) =       -6.77245855
 d Force = 0.6624710E-06[-0.564E-07, 0.138E-05]  d Energy = 0.3210831E-05-0.255E-05
 d Force = 0.1884281E-05[ 0.429E-02,-0.428E-02]  d Ewald  = 0.1894070E-05-0.979E-08
 


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


    POTLOK:  cpu time      0.1573: real time      0.1573


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772459  see above
  kinetic energy EKIN   =         0.025958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.23 K)
  nose potential ES     =        -0.001703
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748152 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      0.0771: real time      0.0771
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3831: real time      1.3849


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0782
    SETDIJ:  cpu time      0.0673: real time      0.0674
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1286: real time      0.1286
    MIXING:  cpu time      0.1234: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4477: real time      0.4479

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9679723E-06  (-0.1301114E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418918 magnetization 

 Broyden mixing:
  rms(total) = 0.32254E-04    rms(broyden)= 0.32163E-04
  rms(prec ) = 0.46883E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533737
  -Hartree energ DENC   =       -27.44097236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251558
  PAW double counting   =        23.35465600      -23.40604354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61163848
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245901 eV

  energy without entropy =       -6.77245901  energy(sigma->0) =       -6.77245901


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3970013E-06  (-0.1485134E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418918 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533737
  -Hartree energ DENC   =       -27.44109511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253324
  PAW double counting   =        23.35482309      -23.40621168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153275
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245940 eV

  energy without entropy =       -6.77245940  energy(sigma->0) =       -6.77245940


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3854     alpha+bet : -0.0552

 val. band max:      -10.3057663742   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723165175   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1334498567
 Fermi energy:       -10.2277885090

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1723      0.00000
      3       0.3770      0.00000
      4       0.9521      0.00000
      5       0.9656      0.00000
      6       1.3407      0.00000
      7       1.3695      0.00000
      8       1.3850      0.00000
      9       1.8958      0.00000
     10       2.2654      0.00000
     11       2.2732      0.00000
     12       2.6979      0.00000
     13       2.7171      0.00000
     14       2.7553      0.00000
     15       2.8315      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
 -2.342  -4.036  -0.006  -0.006  -0.002
 -4.036  -6.870  -0.012  -0.013  -0.003
 -0.006  -0.012  -0.330   0.010   0.003
 -0.006  -0.013   0.010  -0.329   0.003
 -0.002  -0.003   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.253   0.263   0.070
 -0.410   0.058  -0.036  -0.037  -0.010
  0.253  -0.036   0.022   0.023   0.006
  0.263  -0.037   0.023   0.024   0.006
  0.070  -0.010   0.006   0.006   0.002


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


    CHARGE:  cpu time      0.1557: real time      0.1557
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1219: real time      0.1219
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1242: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.06181     6.19426     6.91289     2.43474     9.23366     2.53084
  Hartree     8.47351     9.44174     9.52601     0.28041     1.06341     0.29148
  E(xc)      -5.97079    -5.87639    -5.86816     0.02798     0.10610     0.02908
  Local     -15.99760   -21.83569   -22.34385    -1.71172    -6.49155    -1.77929
  n-local    -5.38979    -5.79642    -5.83181    -0.12052    -0.45702    -0.12528
  augment     0.27541     0.24489     0.24218    -0.00905    -0.03432    -0.00942
  Kinetic    20.63392    17.58626    17.32100    -0.90306    -3.42496    -0.93871
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02740    -0.03160    -0.03199    -0.00124    -0.00468    -0.00130
  in kB      -0.04390    -0.05063    -0.05126    -0.00198    -0.00750    -0.00208
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.011      -0.011       0.009      -0.047      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.383E+01 0.140E+02 0.145E+02   -.477E+01 -.174E+02 -.181E+02   0.944E+00 0.345E+01 0.358E+01   0.463E-05 0.117E-04 0.225E-04
   -.383E+01 -.140E+02 -.145E+02   0.477E+01 0.174E+02 0.181E+02   -.944E+00 -.345E+01 -.358E+01   0.161E-04 0.639E-04 0.584E-04
 -----------------------------------------------------------------------------------------------
   -.278E-04 -.100E-03 -.108E-03   0.000E+00 0.000E+00 0.000E+00   -.287E-05 -.102E-04 -.119E-04   0.207E-04 0.755E-04 0.809E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93000      4.74459      4.73450         0.000676      0.001951      0.002088
      5.07000      5.25541      5.26550        -0.000686     -0.001986     -0.002127
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000035     -0.000039


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245940 eV

  energy  without entropy=       -6.77245940  energy(sigma->0) =       -6.77245940
 d Force = 0.3385855E-06[-0.229E-06, 0.907E-06]  d Energy = 0.8482199E-06-0.510E-06
 d Force = 0.1291968E-05[ 0.425E-02,-0.425E-02]  d Ewald  = 0.1291824E-05 0.144E-09
 


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


    POTLOK:  cpu time      0.1560: real time      0.1560


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772459  see above
  kinetic energy EKIN   =         0.025749
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.81 K)
  nose potential ES     =        -0.001494
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748152 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0755: real time      0.0755
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3903: real time      1.3919


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1293: real time      0.1293
    MIXING:  cpu time      0.1239: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4470: real time      0.4471

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6456206E-05  (-0.1136576E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.30992E-04    rms(broyden)= 0.30887E-04
  rms(prec ) = 0.77778E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533667
  -Hartree energ DENC   =       -27.44136042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257996
  PAW double counting   =        23.35518523      -23.40657644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61130397
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245255 eV

  energy without entropy =       -6.77245255  energy(sigma->0) =       -6.77245255


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0578
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0583: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1310: real time      0.1311
    MIXING:  cpu time      0.1243: real time      0.1243
    --------------------------------------------
      LOOP:  cpu time      0.4382: real time      0.4384

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1298114E-05  (-0.1048177E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.20326E-04    rms(broyden)= 0.20318E-04
  rms(prec ) = 0.64924E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9756
  1.9756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533667
  -Hartree energ DENC   =       -27.44125590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256305
  PAW double counting   =        23.35496466      -23.40635493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139383
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245385 eV

  energy without entropy =       -6.77245385  energy(sigma->0) =       -6.77245385


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0578
    SETDIJ:  cpu time      0.0669: real time      0.0670
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1307: real time      0.1307
    MIXING:  cpu time      0.1256: real time      0.1256
    --------------------------------------------
      LOOP:  cpu time      0.4318: real time      0.4319

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3311475E-05  (-0.2782553E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.12508E-04    rms(broyden)= 0.12507E-04
  rms(prec ) = 0.41479E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5525
  1.0096  2.0954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533667
  -Hartree energ DENC   =       -27.44115631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254469
  PAW double counting   =        23.35478778      -23.40617682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147959
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245716 eV

  energy without entropy =       -6.77245716  energy(sigma->0) =       -6.77245716


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0621
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1311: real time      0.1311
    MIXING:  cpu time      0.1256: real time      0.1256
    --------------------------------------------
      LOOP:  cpu time      0.4363: real time      0.4365

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1852975E-05  (-0.1416542E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.99949E-05    rms(broyden)= 0.99948E-05
  rms(prec ) = 0.27740E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2583
  6.6962  1.0147  2.0642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533667
  -Hartree energ DENC   =       -27.44116566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254387
  PAW double counting   =        23.35481245      -23.40620150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147126
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245901 eV

  energy without entropy =       -6.77245901  energy(sigma->0) =       -6.77245901


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0581
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1287: real time      0.1287
    MIXING:  cpu time      0.1267: real time      0.1267
    --------------------------------------------
      LOOP:  cpu time      0.4307: real time      0.4308

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2262853E-05  (-0.8372304E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.19727E-05    rms(broyden)= 0.19725E-05
  rms(prec ) = 0.26230E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1763
  8.0813  1.0334  1.7953  1.7953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533667
  -Hartree energ DENC   =       -27.44120904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254728
  PAW double counting   =        23.35488546      -23.40627488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143320
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246128 eV

  energy without entropy =       -6.77246128  energy(sigma->0) =       -6.77246128


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




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0661: real time      0.0667
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1725: real time      0.1732

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3108312E-08  (-0.1154987E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533667
  -Hartree energ DENC   =       -27.44120492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254670
  PAW double counting   =        23.35485890      -23.40624831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143675
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246128 eV

  energy without entropy =       -6.77246128  energy(sigma->0) =       -6.77246128


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3738     alpha+bet : -0.0552

 val. band max:      -10.3057183729   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1625245961   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1431937768
 Fermi energy:       -10.2277304809

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1625      0.00000
      3       0.3786      0.00000
      4       0.9562      0.00000
      5       0.9621      0.00000
      6       1.3686      0.00000
      7       1.3765      0.00000
      8       1.3917      0.00000
      9       1.9256      0.00000
     10       2.2766      0.00000
     11       2.2886      0.00000
     12       2.7060      0.00000
     13       2.7242      0.00000
     14       2.7510      0.00000
     15       2.8621      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
 -2.342  -4.036  -0.006  -0.006  -0.002
 -4.036  -6.870  -0.013  -0.013  -0.003
 -0.006  -0.013  -0.329   0.010   0.003
 -0.006  -0.013   0.010  -0.329   0.003
 -0.002  -0.003   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.259   0.258   0.071
 -0.410   0.058  -0.037  -0.036  -0.010
  0.259  -0.037   0.023   0.023   0.006
  0.258  -0.036   0.023   0.023   0.006
  0.071  -0.010   0.006   0.006   0.002


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


    CHARGE:  cpu time      0.1506: real time      0.1506
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1278: real time      0.1278
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.03368     6.56964     6.50937     2.53699     9.22653     2.52876
  Hartree     8.47679     9.48574     9.47867     0.29219     1.06258     0.29124
  E(xc)      -5.97048    -5.87211    -5.87280     0.02915     0.10602     0.02906
  Local     -16.01748   -22.10111   -22.05849    -1.78361    -6.48653    -1.77783
  n-local    -5.39117    -5.81489    -5.81192    -0.12558    -0.45667    -0.12517
  augment     0.27530     0.24347     0.24370    -0.00944    -0.03429    -0.00940
  Kinetic    20.62348    17.44765    17.46991    -0.94099    -3.42230    -0.93794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02749    -0.03185    -0.03181    -0.00129    -0.00465    -0.00129
  in kB      -0.04405    -0.05103    -0.05097    -0.00207    -0.00745    -0.00206
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.014      -0.009       0.008      -0.047      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.391E+01 0.143E+02 0.142E+02   -.487E+01 -.178E+02 -.177E+02   0.964E+00 0.352E+01 0.351E+01   -.173E-06 -.516E-06 -.550E-06
   -.391E+01 -.143E+02 -.142E+02   0.487E+01 0.178E+02 0.177E+02   -.964E+00 -.352E+01 -.351E+01   -.208E-06 -.607E-06 0.180E-06
 -----------------------------------------------------------------------------------------------
   0.485E-06 0.153E-05 0.107E-05   0.000E+00 0.000E+00 0.000E+00   0.103E-06 0.301E-06 0.191E-06   -.381E-06 -.112E-05 -.370E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92854      4.73927      4.74012         0.000689      0.002015      0.002004
      5.07146      5.26073      5.25988        -0.000689     -0.002014     -0.002003
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246128 eV

  energy  without entropy=       -6.77246128  energy(sigma->0) =       -6.77246128
 d Force =-0.8851628E-07[-0.927E-06, 0.750E-06]  d Energy = 0.1875319E-05-0.196E-05
 d Force = 0.7025267E-06[ 0.422E-02,-0.421E-02]  d Ewald  = 0.7022552E-06 0.272E-09
 


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


    POTLOK:  cpu time      0.1576: real time      0.1577


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772461  see above
  kinetic energy EKIN   =         0.025544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.42 K)
  nose potential ES     =        -0.001286
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748154 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      0.0825: real time      0.0825
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      3.1305: real time      3.1333


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0783
    SETDIJ:  cpu time      0.0673: real time      0.0675
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1347: real time      0.1347
    MIXING:  cpu time      0.1239: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4548: real time      0.4552

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8666062E-05  (-0.7588744E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.18370E-04    rms(broyden)= 0.18251E-04
  rms(prec ) = 0.69927E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533655
  -Hartree energ DENC   =       -27.44117180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254612
  PAW double counting   =        23.35422215      -23.40561092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146113
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245261 eV

  energy without entropy =       -6.77245261  energy(sigma->0) =       -6.77245261


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0590
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0427: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1344: real time      0.1344
    MIXING:  cpu time      0.1242: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      0.4273: real time      0.4274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1202966E-05  (-0.1254833E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.15965E-04    rms(broyden)= 0.15958E-04
  rms(prec ) = 0.61866E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3092
  1.3092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533655
  -Hartree energ DENC   =       -27.44116281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254393
  PAW double counting   =        23.35424537      -23.40563426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146902
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245381 eV

  energy without entropy =       -6.77245381  energy(sigma->0) =       -6.77245381


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1204: real time      0.1205
    MIXING:  cpu time      0.1246: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      0.4172: real time      0.4173

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4877217E-05  (-0.6648435E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.13966E-04    rms(broyden)= 0.13965E-04
  rms(prec ) = 0.29212E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7368
  0.9231  2.5505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533655
  -Hartree energ DENC   =       -27.44131248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256298
  PAW double counting   =        23.35464946      -23.40603967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61134195
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245869 eV

  energy without entropy =       -6.77245869  energy(sigma->0) =       -6.77245869


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0626
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0516: real time      0.0516
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1257: real time      0.1258
    MIXING:  cpu time      0.1283: real time      0.1283
    --------------------------------------------
      LOOP:  cpu time      0.4350: real time      0.4352

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1282690E-05  (-0.1426976E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.14078E-04    rms(broyden)= 0.14078E-04
  rms(prec ) = 0.20434E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6350
  7.6608  1.0165  2.2278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533655
  -Hartree energ DENC   =       -27.44131472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256273
  PAW double counting   =        23.35464987      -23.40604012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61134071
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245997 eV

  energy without entropy =       -6.77245997  energy(sigma->0) =       -6.77245997


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0581
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1747: real time      0.1749

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5733254E-06  (-0.2356980E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533655
  -Hartree energ DENC   =       -27.44120512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254670
  PAW double counting   =        23.35437215      -23.40576149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143576
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246055 eV

  energy without entropy =       -6.77246055  energy(sigma->0) =       -6.77246055


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3756     alpha+bet : -0.0552

 val. band max:      -10.3057178776   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1636152830   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1421025946
 Fermi energy:       -10.2277216351

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1636      0.00000
      3       0.3774      0.00000
      4       0.9553      0.00000
      5       0.9672      0.00000
      6       1.3614      0.00000
      7       1.3791      0.00000
      8       1.3891      0.00000
      9       1.9114      0.00000
     10       2.2793      0.00000
     11       2.2867      0.00000
     12       2.7012      0.00000
     13       2.7210      0.00000
     14       2.7590      0.00000
     15       2.8555      0.00000
     16       2.8767      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.006  -0.006  -0.002
 -4.036  -6.870  -0.013  -0.012  -0.004
 -0.006  -0.013  -0.329   0.010   0.003
 -0.006  -0.012   0.010  -0.330   0.003
 -0.002  -0.004   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.264   0.252   0.072
 -0.410   0.058  -0.037  -0.036  -0.010
  0.264  -0.037   0.024   0.023   0.007
  0.252  -0.036   0.023   0.022   0.006
  0.072  -0.010   0.007   0.006   0.002


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


    CHARGE:  cpu time      0.1490: real time      0.1490
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1235: real time      0.1235
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1247: real time      0.1247
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.00572     6.94293     6.10812     2.63866     9.20330     2.52226
  Hartree     8.48007     9.52952     9.43162     0.30389     1.05991     0.29049
  E(xc)      -5.97016    -5.86784    -5.87738     0.03032     0.10576     0.02898
  Local     -16.03726   -22.36507   -21.77476    -1.85509    -6.47020    -1.77326
  n-local    -5.39255    -5.83327    -5.79216    -0.13061    -0.45552    -0.12485
  augment     0.27519     0.24206     0.24521    -0.00982    -0.03420    -0.00938
  Kinetic    20.61316    17.30986    17.61802    -0.97870    -3.41368    -0.93553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02752    -0.03206    -0.03160    -0.00135    -0.00463    -0.00128
  in kB      -0.04410    -0.05137    -0.05062    -0.00216    -0.00742    -0.00205
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.016      -0.007       0.008      -0.047      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.398E+01 0.145E+02 0.139E+02   -.497E+01 -.181E+02 -.173E+02   0.983E+00 0.359E+01 0.343E+01   0.202E-05 0.719E-05 0.631E-05
   -.398E+01 -.145E+02 -.139E+02   0.497E+01 0.181E+02 0.173E+02   -.983E+00 -.359E+01 -.343E+01   0.222E-05 0.836E-05 0.845E-05
 -----------------------------------------------------------------------------------------------
   -.299E-05 -.118E-04 -.110E-04   0.000E+00 0.000E+00 0.000E+00   -.388E-06 -.167E-05 -.154E-05   0.424E-05 0.155E-04 0.148E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92713      4.73409      4.74582         0.000706      0.002071      0.001934
      5.07287      5.26591      5.25418        -0.000705     -0.002069     -0.001932
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246055 eV

  energy  without entropy=       -6.77246055  energy(sigma->0) =       -6.77246055
 d Force =-0.6762805E-06[-0.139E-05, 0.342E-07]  d Energy =-0.7329721E-06 0.567E-07
 d Force = 0.1206805E-06[ 0.418E-02,-0.418E-02]  d Ewald  = 0.1202874E-06 0.393E-09
 


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


    POTLOK:  cpu time      0.1602: 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  =        -6.772461  see above
  kinetic energy EKIN   =         0.025344
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.10 K)
  nose potential ES     =        -0.001084
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748154 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      0.0756: real time      0.0756
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      2.6860: real time      2.6883


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0761
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1262: real time      0.1262
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4488: real time      0.4490

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2217726E-05  (-0.1073430E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418918 magnetization 

 Broyden mixing:
  rms(total) = 0.10401E-04    rms(broyden)= 0.10121E-04
  rms(prec ) = 0.22008E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533700
  -Hartree energ DENC   =       -27.44124233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255414
  PAW double counting   =        23.35370417      -23.40509384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140332
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245775 eV

  energy without entropy =       -6.77245775  energy(sigma->0) =       -6.77245775


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1718: real time      0.1719

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2992002E-06  (-0.1277220E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418918 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533700
  -Hartree energ DENC   =       -27.44130065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256251
  PAW double counting   =        23.35377541      -23.40516535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61135340
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245805 eV

  energy without entropy =       -6.77245805  energy(sigma->0) =       -6.77245805


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3831     alpha+bet : -0.0552

 val. band max:      -10.3056767021   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1700114219   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1356652802
 Fermi energy:       -10.2276878250

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1700      0.00000
      3       0.3761      0.00000
      4       0.9527      0.00000
      5       0.9688      0.00000
      6       1.3442      0.00000
      7       1.3732      0.00000
      8       1.3861      0.00000
      9       1.8970      0.00000
     10       2.2690      0.00000
     11       2.2746      0.00000
     12       2.6958      0.00000
     13       2.7171      0.00000
     14       2.7603      0.00000
     15       2.8358      0.00000
     16       2.8755      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.006  -0.006  -0.002
 -4.036  -6.870  -0.013  -0.012  -0.004
 -0.006  -0.013  -0.328   0.010   0.003
 -0.006  -0.012   0.010  -0.330   0.003
 -0.002  -0.004   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.269   0.246   0.074
 -0.410   0.058  -0.038  -0.035  -0.010
  0.269  -0.038   0.025   0.023   0.007
  0.246  -0.035   0.023   0.021   0.006
  0.074  -0.010   0.007   0.006   0.002


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


    CHARGE:  cpu time      0.1517: real time      0.1517
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1123: real time      0.1124
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1222: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.97796     7.31352     5.70978     2.73958     9.16419     2.51141
  Hartree     8.48331     9.57297     9.38489     0.31551     1.05540     0.28924
  E(xc)      -5.96986    -5.86362    -5.88195     0.03148     0.10531     0.02886
  Local     -16.05688   -22.62711   -21.49307    -1.92603    -6.44270    -1.76563
  n-local    -5.39391    -5.85152    -5.77254    -0.13561    -0.45358    -0.12431
  augment     0.27508     0.24068     0.24669    -0.01019    -0.03405    -0.00933
  Kinetic    20.60289    17.17304    17.76504    -1.01613    -3.39918    -0.93150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02758    -0.03228    -0.03142    -0.00138    -0.00461    -0.00127
  in kB      -0.04419    -0.05173    -0.05035    -0.00222    -0.00738    -0.00204
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.018      -0.006       0.007      -0.046      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.406E+01 0.148E+02 0.136E+02   -.506E+01 -.185E+02 -.169E+02   0.100E+01 0.365E+01 0.335E+01   0.289E-05 0.707E-05 0.111E-04
   -.406E+01 -.148E+02 -.136E+02   0.506E+01 0.185E+02 0.169E+02   -.100E+01 -.365E+01 -.335E+01   -.662E-05 -.193E-04 -.246E-04
 -----------------------------------------------------------------------------------------------
   0.441E-05 0.171E-04 0.160E-04   0.000E+00 0.000E+00 0.000E+00   0.439E-06 0.188E-05 0.174E-05   -.373E-05 -.123E-04 -.135E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92575      4.72905      4.75161         0.000722      0.002107      0.001843
      5.07425      5.27095      5.24839        -0.000721     -0.002100     -0.001839
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000007      0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245805 eV

  energy  without entropy=       -6.77245805  energy(sigma->0) =       -6.77245805
 d Force =-0.1161275E-05[-0.189E-05,-0.433E-06]  d Energy =-0.2491851E-05 0.133E-05
 d Force =-0.4504456E-06[ 0.415E-02,-0.415E-02]  d Ewald  =-0.4509572E-06 0.512E-09
 


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


    POTLOK:  cpu time      0.1555: real time      0.1556


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772458  see above
  kinetic energy EKIN   =         0.025153
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.89 K)
  nose potential ES     =        -0.000890
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0795: real time      0.0795
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.3850: real time      1.3866


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0793
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1315: real time      0.1315
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4487: real time      0.4488

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4981220E-05  (-0.9863262E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.19956E-04    rms(broyden)= 0.19789E-04
  rms(prec ) = 0.47328E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533802
  -Hartree energ DENC   =       -27.44135947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257534
  PAW double counting   =        23.35280027      -23.40419049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61130287
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245277 eV

  energy without entropy =       -6.77245277  energy(sigma->0) =       -6.77245277


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8091763E-06  (-0.1108202E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533802
  -Hartree energ DENC   =       -27.44126865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256095
  PAW double counting   =        23.35263736      -23.40402705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138064
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245358 eV

  energy without entropy =       -6.77245358  energy(sigma->0) =       -6.77245358


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3896     alpha+bet : -0.0552

 val. band max:      -10.3056903199   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1761860535   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1295042664
 Fermi energy:       -10.2277327767

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1762      0.00000
      3       0.3756      0.00000
      4       0.9502      0.00000
      5       0.9680      0.00000
      6       1.3343      0.00000
      7       1.3643      0.00000
      8       1.3816      0.00000
      9       1.8888      0.00000
     10       2.2591      0.00000
     11       2.2670      0.00000
     12       2.6922      0.00000
     13       2.7150      0.00000
     14       2.7572      0.00000
     15       2.8229      0.00000
     16       2.8702      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007  -0.006  -0.002
 -4.036  -6.870  -0.013  -0.012  -0.004
 -0.007  -0.013  -0.328   0.009   0.003
 -0.006  -0.012   0.009  -0.330   0.003
 -0.002  -0.004   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.274   0.241   0.075
 -0.410   0.058  -0.039  -0.034  -0.011
  0.274  -0.039   0.026   0.023   0.007
  0.241  -0.034   0.023   0.020   0.006
  0.075  -0.011   0.007   0.006   0.002


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


    CHARGE:  cpu time      0.1583: real time      0.1584
    FORLOC:  cpu time      0.0110: real time      0.0110
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1209: real time      0.1209
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.95047     7.68087     5.31493     2.83959     9.10943     2.49627
  Hartree     8.48654     9.61605     9.33859     0.32703     1.04910     0.28750
  E(xc)      -5.96955    -5.85942    -5.88646     0.03263     0.10468     0.02868
  Local     -16.07633   -22.88687   -21.21387    -1.99634    -6.40420    -1.75498
  n-local    -5.39527    -5.86961    -5.75310    -0.14056    -0.45087    -0.12356
  augment     0.27498     0.23932     0.24815    -0.01055    -0.03385    -0.00928
  Kinetic    20.59274    17.03744    17.91080    -1.05322    -3.37887    -0.92589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02760    -0.03246    -0.03122    -0.00143    -0.00458    -0.00127
  in kB      -0.04423    -0.05201    -0.05003    -0.00228    -0.00734    -0.00203
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.020      -0.004       0.006      -0.046      -0.013

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.413E+01 0.151E+02 0.133E+02   -.515E+01 -.188E+02 -.165E+02   0.102E+01 0.372E+01 0.327E+01   0.230E-05 0.336E-06 0.137E-04
   -.413E+01 -.151E+02 -.133E+02   0.515E+01 0.188E+02 0.165E+02   -.102E+01 -.372E+01 -.327E+01   -.482E-05 -.764E-05 -.224E-04
 -----------------------------------------------------------------------------------------------
   0.295E-05 0.105E-04 0.110E-04   0.000E+00 0.000E+00 0.000E+00   0.333E-06 0.893E-06 0.129E-05   -.252E-05 -.730E-05 -.869E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92441      4.72414      4.75749         0.000748      0.002124      0.001742
      5.07559      5.27586      5.24251        -0.000747     -0.002120     -0.001738
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004      0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245358 eV

  energy  without entropy=       -6.77245358  energy(sigma->0) =       -6.77245358
 d Force =-0.1669766E-05[-0.239E-05,-0.952E-06]  d Energy =-0.4471244E-05 0.280E-05
 d Force =-0.1007176E-05[ 0.412E-02,-0.412E-02]  d Ewald  =-0.1017650E-05 0.105E-07
 


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


    POTLOK:  cpu time      0.1550: real time      0.1550


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772454  see above
  kinetic energy EKIN   =         0.024974
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.81 K)
  nose potential ES     =        -0.000707
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0771: real time      0.0771
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.3829: real time      1.3846


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0762
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0426: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1250: real time      0.1250
    MIXING:  cpu time      0.1224: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4320: real time      0.4322

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7396091E-06  (-0.8790200E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.19076E-04    rms(broyden)= 0.18928E-04
  rms(prec ) = 0.39391E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533957
  -Hartree energ DENC   =       -27.44095720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251447
  PAW double counting   =        23.35088406      -23.40227203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61164732
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245203 eV

  energy without entropy =       -6.77245203  energy(sigma->0) =       -6.77245203


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1802: real time      0.1803

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4928553E-06  (-0.5191119E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533957
  -Hartree energ DENC   =       -27.44106281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252962
  PAW double counting   =        23.35110522      -23.40249393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155661
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245253 eV

  energy without entropy =       -6.77245253  energy(sigma->0) =       -6.77245253


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3869     alpha+bet : -0.0552

 val. band max:      -10.3057783037   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1739640503   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1318142534
 Fermi energy:       -10.2278335070

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1740      0.00000
      3       0.3779      0.00000
      4       0.9521      0.00000
      5       0.9609      0.00000
      6       1.3465      0.00000
      7       1.3610      0.00000
      8       1.3824      0.00000
      9       1.9047      0.00000
     10       2.2555      0.00000
     11       2.2720      0.00000
     12       2.7004      0.00000
     13       2.7194      0.00000
     14       2.7472      0.00000
     15       2.8334      0.00000
     16       2.8680      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007  -0.006  -0.002
 -4.036  -6.870  -0.014  -0.011  -0.004
 -0.007  -0.014  -0.328   0.009   0.003
 -0.006  -0.011   0.009  -0.331   0.003
 -0.002  -0.004   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.278   0.235   0.076
 -0.410   0.058  -0.039  -0.033  -0.011
  0.278  -0.039   0.027   0.023   0.007
  0.235  -0.033   0.023   0.019   0.006
  0.076  -0.011   0.007   0.006   0.002


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


    CHARGE:  cpu time      0.1516: real time      0.1517
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1228: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.92326     8.04447     4.92413     2.93856     9.03929     2.47690
  Hartree     8.48976     9.65873     9.29277     0.33843     1.04102     0.28527
  E(xc)      -5.96920    -5.85522    -5.89090     0.03377     0.10387     0.02846
  Local     -16.09558   -23.14402   -20.93755    -2.06593    -6.35491    -1.74137
  n-local    -5.39662    -5.88753    -5.73387    -0.14546    -0.44740    -0.12261
  augment     0.27488     0.23798     0.24958    -0.01092    -0.03359    -0.00922
  Kinetic    20.58277    16.90327    18.05515    -1.08995    -3.35286    -0.91870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02751    -0.03258    -0.03095    -0.00150    -0.00457    -0.00127
  in kB      -0.04408    -0.05220    -0.04959    -0.00240    -0.00732    -0.00204
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.022      -0.002       0.006      -0.045      -0.012

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.420E+01 0.153E+02 0.129E+02   -.524E+01 -.191E+02 -.161E+02   0.104E+01 0.379E+01 0.319E+01   -.470E-05 -.246E-04 -.662E-05
   -.420E+01 -.153E+02 -.129E+02   0.524E+01 0.191E+02 0.161E+02   -.104E+01 -.379E+01 -.319E+01   0.996E-05 0.406E-04 0.243E-04
 -----------------------------------------------------------------------------------------------
   -.739E-05 -.230E-04 -.235E-04   0.000E+00 0.000E+00 0.000E+00   -.901E-06 -.207E-05 -.289E-05   0.526E-05 0.161E-04 0.177E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92310      4.71936      4.76345         0.000806      0.002193      0.001684
      5.07690      5.28064      5.23655        -0.000809     -0.002202     -0.001692
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000009     -0.000009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245253 eV

  energy  without entropy=       -6.77245253  energy(sigma->0) =       -6.77245253
 d Force =-0.2217752E-05[-0.297E-05,-0.147E-05]  d Energy =-0.1055930E-05-0.116E-05
 d Force =-0.1546516E-05[ 0.409E-02,-0.409E-02]  d Ewald  =-0.1547244E-05 0.728E-09
 


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


    POTLOK:  cpu time      0.1546: real time      0.1546


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772453  see above
  kinetic energy EKIN   =         0.024810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.91 K)
  nose potential ES     =        -0.000539
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748151 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      0.0798: real time      0.0798
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3769: real time      1.3784


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0770
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1304: real time      0.1304
    MIXING:  cpu time      0.1225: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4461: real time      0.4462

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3745115E-06  (-0.7247793E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.21516E-04    rms(broyden)= 0.21403E-04
  rms(prec ) = 0.27791E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534163
  -Hartree energ DENC   =       -27.44141796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258005
  PAW double counting   =        23.35049552      -23.40188710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61125024
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245166 eV

  energy without entropy =       -6.77245166  energy(sigma->0) =       -6.77245166


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1651: real time      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2400683E-06  (-0.2986376E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534163
  -Hartree energ DENC   =       -27.44133086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256680
  PAW double counting   =        23.35023604      -23.40162668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61132525
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245190 eV

  energy without entropy =       -6.77245190  energy(sigma->0) =       -6.77245190


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5941       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3802     alpha+bet : -0.0552

 val. band max:      -10.3056626267   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1676615728   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1380010539
 Fermi energy:       -10.2276707881

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1677      0.00000
      3       0.3810      0.00000
      4       0.9491      0.00000
      5       0.9594      0.00000
      6       1.3403      0.00000
      7       1.3832      0.00000
      8       1.3903      0.00000
      9       1.9278      0.00000
     10       2.2572      0.00000
     11       2.2844      0.00000
     12       2.7065      0.00000
     13       2.7282      0.00000
     14       2.7406      0.00000
     15       2.8349      0.00000
     16       2.8761      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007  -0.006  -0.002
 -4.036  -6.870  -0.014  -0.011  -0.004
 -0.007  -0.014  -0.327   0.009   0.003
 -0.006  -0.011   0.009  -0.331   0.003
 -0.002  -0.004   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.283   0.229   0.078
 -0.410   0.058  -0.040  -0.032  -0.011
  0.283  -0.040   0.028   0.022   0.008
  0.229  -0.032   0.022   0.018   0.006
  0.078  -0.011   0.008   0.006   0.002


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


    CHARGE:  cpu time      0.1497: real time      0.1498
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1107: real time      0.1107
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1234: real time      0.1235
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.89639     8.40383     4.53790     3.03635     8.95400     2.45337
  Hartree     8.49287     9.70082     9.24744     0.34969     1.03119     0.28256
  E(xc)      -5.96894    -5.85116    -5.89536     0.03489     0.10289     0.02819
  Local     -16.11456   -23.39807   -20.66440    -2.13467    -6.29492    -1.72483
  n-local    -5.39792    -5.90520    -5.71483    -0.15030    -0.44318    -0.12144
  augment     0.27477     0.23665     0.25098    -0.01129    -0.03327    -0.00913
  Kinetic    20.57274    16.77054    18.19760    -1.12622    -3.32119    -0.90997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02769    -0.03284    -0.03092    -0.00154    -0.00447    -0.00124
  in kB      -0.04436    -0.05262    -0.04955    -0.00247    -0.00716    -0.00199
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.024      -0.001       0.005      -0.044      -0.012

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.427E+01 0.156E+02 0.126E+02   -.533E+01 -.194E+02 -.157E+02   0.105E+01 0.385E+01 0.311E+01   0.419E-05 0.186E-04 0.136E-04
   -.427E+01 -.156E+02 -.126E+02   0.533E+01 0.194E+02 0.157E+02   -.105E+01 -.385E+01 -.311E+01   -.126E-04 -.465E-04 -.421E-04
 -----------------------------------------------------------------------------------------------
   0.110E-04 0.380E-04 0.352E-04   0.000E+00 0.000E+00 0.000E+00   0.123E-05 0.378E-05 0.422E-05   -.845E-05 -.279E-04 -.285E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92184      4.71472      4.76950         0.000824      0.002129      0.001598
      5.07816      5.28528      5.23050        -0.000820     -0.002115     -0.001587
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000014      0.000011


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245190 eV

  energy  without entropy=       -6.77245190  energy(sigma->0) =       -6.77245190
 d Force =-0.2284558E-05[-0.253E-05,-0.204E-05]  d Energy =-0.6272985E-06-0.166E-05
 d Force =-0.2065805E-05[ 0.406E-02,-0.407E-02]  d Ewald  =-0.2066635E-05 0.830E-09
 


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


    POTLOK:  cpu time      0.1560: real time      0.1560


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772452  see above
  kinetic energy EKIN   =         0.024663
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.20 K)
  nose potential ES     =        -0.000388
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0818: real time      0.0820
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3746: real time      1.3765


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1285: real time      0.1286
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4516: real time      0.4517

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4140824E-05  (-0.6866648E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418904 magnetization 

 Broyden mixing:
  rms(total) = 0.17561E-04    rms(broyden)= 0.17392E-04
  rms(prec ) = 0.41061E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534420
  -Hartree energ DENC   =       -27.44089531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30250202
  PAW double counting   =        23.34745156      -23.39883797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61169846
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244752 eV

  energy without entropy =       -6.77244752  energy(sigma->0) =       -6.77244752


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0425: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1647: real time      0.1648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5746776E-06  (-0.4268984E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418904 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534420
  -Hartree energ DENC   =       -27.44088908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30250077
  PAW double counting   =        23.34763312      -23.39902015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61170338
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244809 eV

  energy without entropy =       -6.77244809  energy(sigma->0) =       -6.77244809


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5944
 
 
 
 E-fermi : -10.2280     XC(G=0):  -0.3885     alpha+bet : -0.0552

 val. band max:      -10.3058516897   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1752790832   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1305726065
 Fermi energy:       -10.2279522239

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3059      2.00000
      2      -0.1753      0.00000
      3       0.3794      0.00000
      4       0.9508      0.00000
      5       0.9563      0.00000
      6       1.3386      0.00000
      7       1.3656      0.00000
      8       1.3813      0.00000
      9       1.9051      0.00000
     10       2.2623      0.00000
     11       2.2691      0.00000
     12       2.7020      0.00000
     13       2.7215      0.00000
     14       2.7412      0.00000
     15       2.8231      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
 -2.342  -4.036  -0.007  -0.005  -0.002
 -4.036  -6.870  -0.014  -0.011  -0.004
 -0.007  -0.014  -0.327   0.009   0.003
 -0.005  -0.011   0.009  -0.332   0.003
 -0.002  -0.004   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.288   0.223   0.079
 -0.410   0.058  -0.041  -0.031  -0.011
  0.288  -0.041   0.029   0.022   0.008
  0.223  -0.031   0.022   0.017   0.006
  0.079  -0.011   0.008   0.006   0.002


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


    CHARGE:  cpu time      0.1528: real time      0.1528
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1121
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1198: real time      0.1199
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.86988     8.75851     4.15671     3.13284     8.85382     2.42576
  Hartree     8.49603     9.74247     9.20281     0.36081     1.01966     0.27938
  E(xc)      -5.96855    -5.84702    -5.89964     0.03600     0.10174     0.02787
  Local     -16.13334   -23.64895   -20.39493    -2.20251    -6.22453    -1.70542
  n-local    -5.39927    -5.92271    -5.69610    -0.15507    -0.43823    -0.12007
  augment     0.27467     0.23536     0.25236    -0.01165    -0.03289    -0.00902
  Kinetic    20.56313    16.63978    18.33844    -1.16201    -3.28406    -0.89973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02747    -0.03282    -0.03061    -0.00161    -0.00449    -0.00124
  in kB      -0.04401    -0.05259    -0.04904    -0.00258    -0.00720    -0.00199
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.026       0.001       0.005      -0.044      -0.012

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.434E+01 0.158E+02 0.123E+02   -.541E+01 -.197E+02 -.153E+02   0.107E+01 0.391E+01 0.303E+01   -.129E-04 -.388E-04 -.372E-04
   -.434E+01 -.158E+02 -.123E+02   0.541E+01 0.197E+02 0.153E+02   -.107E+01 -.391E+01 -.303E+01   0.258E-04 0.868E-04 0.790E-04
 -----------------------------------------------------------------------------------------------
   -.179E-04 -.645E-04 -.556E-04   0.000E+00 0.000E+00 0.000E+00   -.189E-05 -.640E-05 -.651E-05   0.129E-04 0.480E-04 0.418E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92061      4.71021      4.77562         0.000859      0.002209      0.001644
      5.07939      5.28979      5.22438        -0.000866     -0.002232     -0.001664
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007     -0.000023     -0.000020


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244809 eV

  energy  without entropy=       -6.77244809  energy(sigma->0) =       -6.77244809
 d Force =-0.1762833E-05[-0.188E-05,-0.165E-05]  d Energy =-0.3806215E-05 0.204E-05
 d Force =-0.2562180E-05[ 0.404E-02,-0.405E-02]  d Ewald  =-0.2563103E-05 0.923E-09
 


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


    POTLOK:  cpu time      0.1581: real time      0.1581


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772448  see above
  kinetic energy EKIN   =         0.024536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.73 K)
  nose potential ES     =        -0.000256
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748151 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0797: real time      0.0797
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3805: real time      1.3820


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0770
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1293: real time      0.1293
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4408: real time      0.4410

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5811686E-05  (-0.8220490E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418922 magnetization 

 Broyden mixing:
  rms(total) = 0.62934E-04    rms(broyden)= 0.62894E-04
  rms(prec ) = 0.10573E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534723
  -Hartree energ DENC   =       -27.44059952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30245999
  PAW double counting   =        23.34543909      -23.39682420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61195073
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244171 eV

  energy without entropy =       -6.77244171  energy(sigma->0) =       -6.77244171


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1331: real time      0.1331
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4198: real time      0.4199

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1245617E-05  (-0.3130475E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.23479E-04    rms(broyden)= 0.23472E-04
  rms(prec ) = 0.67673E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4201
  1.4201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534723
  -Hartree energ DENC   =       -27.44100901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251998
  PAW double counting   =        23.34631233      -23.39770024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159967
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244295 eV

  energy without entropy =       -6.77244295  energy(sigma->0) =       -6.77244295


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1282: real time      0.1282
    MIXING:  cpu time      0.1295: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time      0.4382: real time      0.4384

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1602703E-05  (-0.6556320E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.12664E-04    rms(broyden)= 0.12663E-04
  rms(prec ) = 0.52867E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8432
  1.1158  2.5707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534723
  -Hartree energ DENC   =       -27.44116673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254242
  PAW double counting   =        23.34664168      -23.39803086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146473
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244455 eV

  energy without entropy =       -6.77244455  energy(sigma->0) =       -6.77244455


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1260: real time      0.1260
    MIXING:  cpu time      0.1248: real time      0.1248
    --------------------------------------------
      LOOP:  cpu time      0.4230: real time      0.4231

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4878526E-05  (-0.1114645E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.18023E-04    rms(broyden)= 0.18023E-04
  rms(prec ) = 0.24249E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6265
  5.0538  0.9933  1.8325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534723
  -Hartree energ DENC   =       -27.44142927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257956
  PAW double counting   =        23.34716373      -23.39855481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61124230
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244943 eV

  energy without entropy =       -6.77244943  energy(sigma->0) =       -6.77244943


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




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1727: real time      0.1727

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5366511E-06  (-0.1712912E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534723
  -Hartree energ DENC   =       -27.44125123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255330
  PAW double counting   =        23.34677117      -23.39816082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139606
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244997 eV

  energy without entropy =       -6.77244997  energy(sigma->0) =       -6.77244997


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3743     alpha+bet : -0.0552

 val. band max:      -10.3056980293   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1625439797   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1431540496
 Fermi energy:       -10.2277019003

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1625      0.00000
      3       0.3780      0.00000
      4       0.9559      0.00000
      5       0.9653      0.00000
      6       1.3716      0.00000
      7       1.3739      0.00000
      8       1.3893      0.00000
      9       1.9141      0.00000
     10       2.2802      0.00000
     11       2.2875      0.00000
     12       2.7023      0.00000
     13       2.7223      0.00000
     14       2.7563      0.00000
     15       2.8639      0.00000
     16       2.8767      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007  -0.005  -0.002
 -4.036  -6.870  -0.014  -0.011  -0.004
 -0.007  -0.014  -0.327   0.009   0.003
 -0.005  -0.011   0.009  -0.332   0.002
 -0.002  -0.004   0.003   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.292   0.216   0.080
 -0.410   0.058  -0.041  -0.031  -0.011
  0.292  -0.041   0.029   0.022   0.008
  0.216  -0.031   0.022   0.016   0.006
  0.080  -0.011   0.008   0.006   0.002


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


    CHARGE:  cpu time      0.1495: real time      0.1496
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1113: real time      0.1114
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1247: real time      0.1247
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.84377     9.10809     3.78103     3.22790     8.73899     2.39412
  Hartree     8.49905     9.78343     9.15869     0.37175     1.00643     0.27573
  E(xc)      -5.96832    -5.84308    -5.90400     0.03709     0.10042     0.02751
  Local     -16.15177   -23.89608   -20.12922    -2.26933    -6.14377    -1.68317
  n-local    -5.40053    -5.93990    -5.67757    -0.15978    -0.43254    -0.11851
  augment     0.27456     0.23409     0.25374    -0.01201    -0.03247    -0.00890
  Kinetic    20.55335    16.51060    18.47701    -1.19727    -3.24146    -0.88799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02769    -0.03312    -0.03057    -0.00164    -0.00439    -0.00121
  in kB      -0.04436    -0.05306    -0.04899    -0.00262    -0.00704    -0.00193
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.028       0.002       0.004      -0.043      -0.012

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.441E+01 0.161E+02 0.119E+02   -.549E+01 -.200E+02 -.149E+02   0.109E+01 0.397E+01 0.294E+01   0.353E-05 0.128E-04 0.611E-05
   -.441E+01 -.161E+02 -.119E+02   0.549E+01 0.200E+02 0.149E+02   -.109E+01 -.397E+01 -.294E+01   -.367E-05 -.133E-04 -.847E-05
 -----------------------------------------------------------------------------------------------
   0.873E-06 0.338E-05 0.399E-05   0.000E+00 0.000E+00 0.000E+00   0.125E-07 0.137E-06 0.475E-06   -.134E-06 -.505E-06 -.236E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91941      4.70584      4.78183         0.000838      0.002148      0.001611
      5.08059      5.29416      5.21817        -0.000837     -0.002145     -0.001609
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244997 eV

  energy  without entropy=       -6.77244997  energy(sigma->0) =       -6.77244997
 d Force =-0.8853683E-06[-0.806E-06,-0.965E-06]  d Energy = 0.1877133E-05-0.276E-05
 d Force =-0.3034673E-05[ 0.402E-02,-0.403E-02]  d Ewald  =-0.3035687E-05 0.101E-08
 


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


    POTLOK:  cpu time      0.1575: real time      0.1575


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772450  see above
  kinetic energy EKIN   =         0.024431
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.51 K)
  nose potential ES     =        -0.000146
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748154 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      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      2.6645: real time      2.6667


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0770
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1309: real time      0.1310
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4382: real time      0.4383

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1206540E-04  (-0.1194206E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.56347E-04    rms(broyden)= 0.56313E-04
  rms(prec ) = 0.11362E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535071
  -Hartree energ DENC   =       -27.44186231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30265962
  PAW double counting   =        23.34651305      -23.39790730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61087757
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243737 eV

  energy without entropy =       -6.77243737  energy(sigma->0) =       -6.77243737


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1305: real time      0.1305
    MIXING:  cpu time      0.1236: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4333: real time      0.4334

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1947227E-05  (-0.3977362E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.32107E-04    rms(broyden)= 0.32104E-04
  rms(prec ) = 0.88329E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0158
  2.0158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535071
  -Hartree energ DENC   =       -27.44154006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30260954
  PAW double counting   =        23.34574064      -23.39713244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61115414
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243932 eV

  energy without entropy =       -6.77243932  energy(sigma->0) =       -6.77243932


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1368: real time      0.1369
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4257: real time      0.4258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4177838E-05  (-0.2361421E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.14903E-04    rms(broyden)= 0.14902E-04
  rms(prec ) = 0.58020E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1209
  1.7279  2.5139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535071
  -Hartree energ DENC   =       -27.44111372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254129
  PAW double counting   =        23.34481342      -23.39620205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151958
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244349 eV

  energy without entropy =       -6.77244349  energy(sigma->0) =       -6.77244349


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1284: real time      0.1285
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4217: real time      0.4220

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6172755E-05  (-0.1324102E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.73470E-05    rms(broyden)= 0.73469E-05
  rms(prec ) = 0.12169E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5388
  7.5607  0.9898  2.0658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535071
  -Hartree energ DENC   =       -27.44107657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252772
  PAW double counting   =        23.34492834      -23.39631736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154893
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244967 eV

  energy without entropy =       -6.77244967  energy(sigma->0) =       -6.77244967


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




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0496: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1722: real time      0.1724

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2267593E-06  (-0.8210712E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535071
  -Hartree energ DENC   =       -27.44116919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254118
  PAW double counting   =        23.34510037      -23.39649003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146936
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244989 eV

  energy without entropy =       -6.77244989  energy(sigma->0) =       -6.77244989


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3760     alpha+bet : -0.0552

 val. band max:      -10.3057346778   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1641122980   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1416223797
 Fermi energy:       -10.2277288943

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1641      0.00000
      3       0.3800      0.00000
      4       0.9541      0.00000
      5       0.9603      0.00000
      6       1.3510      0.00000
      7       1.3868      0.00000
      8       1.3903      0.00000
      9       1.9281      0.00000
     10       2.2672      0.00000
     11       2.2878      0.00000
     12       2.7078      0.00000
     13       2.7275      0.00000
     14       2.7464      0.00000
     15       2.8465      0.00000
     16       2.8783      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007  -0.005  -0.002
 -4.036  -6.870  -0.014  -0.010  -0.004
 -0.007  -0.014  -0.326   0.009   0.003
 -0.005  -0.010   0.009  -0.332   0.002
 -0.002  -0.004   0.003   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.296   0.210   0.081
 -0.410   0.058  -0.042  -0.030  -0.011
  0.296  -0.042   0.030   0.021   0.008
  0.210  -0.030   0.021   0.015   0.006
  0.081  -0.011   0.008   0.006   0.002


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


    CHARGE:  cpu time      0.1429: real time      0.1429
    FORLOC:  cpu time      0.0097: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1144: real time      0.1144
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1224: real time      0.1225
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.81809     9.45217     3.41127     3.32144     8.60975     2.35853
  Hartree     8.50207     9.82379     9.11534     0.38252     0.99155     0.27164
  E(xc)      -5.96801    -5.83914    -5.90822     0.03817     0.09894     0.02710
  Local     -16.16994   -24.13941   -19.86777    -2.33510    -6.05292    -1.65816
  n-local    -5.40180    -5.95685    -5.65937    -0.16441    -0.42615    -0.11674
  augment     0.27447     0.23284     0.25511    -0.01235    -0.03200    -0.00876
  Kinetic    20.54391    16.38361    18.61354    -1.23196    -3.19352    -0.87479
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02765    -0.03324    -0.03035    -0.00169    -0.00435    -0.00119
  in kB      -0.04431    -0.05325    -0.04863    -0.00271    -0.00697    -0.00190
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.029       0.004       0.004      -0.042      -0.012

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.447E+01 0.163E+02 0.116E+02   -.557E+01 -.203E+02 -.144E+02   0.110E+01 0.402E+01 0.286E+01   -.247E-05 -.820E-05 -.279E-05
   -.447E+01 -.163E+02 -.116E+02   0.557E+01 0.203E+02 0.144E+02   -.110E+01 -.402E+01 -.286E+01   0.354E-06 0.924E-06 -.240E-05
 -----------------------------------------------------------------------------------------------
   0.237E-05 0.792E-05 0.584E-05   0.000E+00 0.000E+00 0.000E+00   0.315E-06 0.866E-06 0.940E-06   -.212E-05 -.727E-05 -.519E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91826      4.70160      4.78811         0.000829      0.002206      0.001643
      5.08174      5.29840      5.21189        -0.000829     -0.002205     -0.001641
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244989 eV

  energy  without entropy=       -6.77244989  energy(sigma->0) =       -6.77244989
 d Force = 0.3581186E-07[-0.403E-08, 0.757E-07]  d Energy =-0.7747175E-07 0.113E-06
 d Force =-0.3479855E-05[ 0.400E-02,-0.401E-02]  d Ewald  =-0.3480952E-05 0.110E-08
 


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


    POTLOK:  cpu time      0.1570: real time      0.1570


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772450  see above
  kinetic energy EKIN   =         0.024349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.56 K)
  nose potential ES     =        -0.000060
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748154 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0760: real time      0.0761
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      2.6454: real time      2.6476


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1275: real time      0.1275
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4399: real time      0.4400

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1974736E-05  (-0.7258805E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.11680E-04    rms(broyden)= 0.11458E-04
  rms(prec ) = 0.34122E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535461
  -Hartree energ DENC   =       -27.44104114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252373
  PAW double counting   =        23.34295087      -23.39433937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158282
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244769 eV

  energy without entropy =       -6.77244769  energy(sigma->0) =       -6.77244769


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5198379E-06  (-0.2297127E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535461
  -Hartree energ DENC   =       -27.44099491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251642
  PAW double counting   =        23.34294438      -23.39433278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61162236
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244821 eV

  energy without entropy =       -6.77244821  energy(sigma->0) =       -6.77244821


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3889     alpha+bet : -0.0552

 val. band max:      -10.3058111783   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1755027954   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1303083829
 Fermi energy:       -10.2279016135

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1755      0.00000
      3       0.3803      0.00000
      4       0.9478      0.00000
      5       0.9563      0.00000
      6       1.3332      0.00000
      7       1.3684      0.00000
      8       1.3822      0.00000
      9       1.9069      0.00000
     10       2.2619      0.00000
     11       2.2711      0.00000
     12       2.7021      0.00000
     13       2.7218      0.00000
     14       2.7401      0.00000
     15       2.8188      0.00000
     16       2.8620      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007  -0.005  -0.002
 -4.036  -6.870  -0.015  -0.010  -0.004
 -0.007  -0.015  -0.326   0.009   0.004
 -0.005  -0.010   0.009  -0.333   0.002
 -0.002  -0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.300   0.204   0.082
 -0.410   0.058  -0.042  -0.029  -0.012
  0.300  -0.042   0.031   0.021   0.009
  0.204  -0.029   0.021   0.014   0.006
  0.082  -0.012   0.009   0.006   0.002


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


    CHARGE:  cpu time      0.1490: real time      0.1497
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1127: real time      0.1129
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1236: real time      0.1236
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.79287     9.79038     3.04784     3.41334     8.46633     2.31905
  Hartree     8.50505     9.86347     9.07275     0.39311     0.97503     0.26709
  E(xc)      -5.96770    -5.83524    -5.91234     0.03922     0.09729     0.02665
  Local     -16.18779   -24.37859   -19.61081    -2.39971    -5.95210    -1.63040
  n-local    -5.40306    -5.97353    -5.64149    -0.16896    -0.41905    -0.11479
  augment     0.27437     0.23161     0.25647    -0.01269    -0.03147    -0.00862
  Kinetic    20.53465    16.25883    18.74772    -1.26606    -3.14033    -0.86015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02759    -0.03332    -0.03012    -0.00174    -0.00430    -0.00117
  in kB      -0.04421    -0.05339    -0.04825    -0.00280    -0.00689    -0.00187
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.031       0.006       0.003      -0.042      -0.011

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.453E+01 0.165E+02 0.112E+02   -.565E+01 -.206E+02 -.140E+02   0.112E+01 0.408E+01 0.277E+01   -.101E-04 -.284E-04 -.221E-04
   -.453E+01 -.165E+02 -.112E+02   0.565E+01 0.206E+02 0.140E+02   -.112E+01 -.408E+01 -.277E+01   0.147E-04 0.462E-04 0.376E-04
 -----------------------------------------------------------------------------------------------
   -.727E-05 -.247E-04 -.190E-04   0.000E+00 0.000E+00 0.000E+00   -.769E-06 -.233E-05 -.230E-05   0.466E-05 0.178E-04 0.154E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91714      4.69748      4.79447         0.000812      0.002301      0.001627
      5.08286      5.30252      5.20553        -0.000815     -0.002310     -0.001633
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000009     -0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244821 eV

  energy  without entropy=       -6.77244821  energy(sigma->0) =       -6.77244821
 d Force = 0.4264812E-06[-0.397E-07, 0.893E-06]  d Energy =-0.1681658E-05 0.211E-05
 d Force =-0.3897487E-05[ 0.399E-02,-0.400E-02]  d Ewald  =-0.3898659E-05 0.117E-08
 


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


    POTLOK:  cpu time      0.1580: real time      0.1582


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772448  see above
  kinetic energy EKIN   =         0.024291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.89 K)
  nose potential ES     =         0.000002
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748151 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.996
    WAVPRE:  cpu time      0.0744: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3652: real time      1.3678


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1287: real time      0.1287
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4425: real time      0.4426

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6564626E-05  (-0.6619229E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418918 magnetization 

 Broyden mixing:
  rms(total) = 0.42425E-04    rms(broyden)= 0.42354E-04
  rms(prec ) = 0.92521E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535890
  -Hartree energ DENC   =       -27.44069160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30247582
  PAW double counting   =        23.34089131      -23.39227811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61188388
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244113 eV

  energy without entropy =       -6.77244113  energy(sigma->0) =       -6.77244113


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0569
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1308: real time      0.1308
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4192: real time      0.4193

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1528434E-05  (-0.4869158E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.23312E-04    rms(broyden)= 0.23305E-04
  rms(prec ) = 0.72197E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7510
  1.7510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535890
  -Hartree energ DENC   =       -27.44096504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251530
  PAW double counting   =        23.34143486      -23.39282329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61164982
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244265 eV

  energy without entropy =       -6.77244265  energy(sigma->0) =       -6.77244265


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1312: real time      0.1312
    MIXING:  cpu time      0.1228: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4193: real time      0.4194

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2865874E-05  (-0.1201268E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.11937E-04    rms(broyden)= 0.11935E-04
  rms(prec ) = 0.50066E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0667
  1.3355  2.7980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535890
  -Hartree energ DENC   =       -27.44122793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255197
  PAW double counting   =        23.34187959      -23.39326953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142495
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244552 eV

  energy without entropy =       -6.77244552  energy(sigma->0) =       -6.77244552


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




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1261: real time      0.1261
    MIXING:  cpu time      0.1252: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time      0.4227: real time      0.4230

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4360138E-05  (-0.6938293E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.12779E-04    rms(broyden)= 0.12779E-04
  rms(prec ) = 0.19271E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7556
  5.1214  1.0372  2.1082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535890
  -Hartree energ DENC   =       -27.44140251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257459
  PAW double counting   =        23.34205511      -23.39344549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61127691
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244988 eV

  energy without entropy =       -6.77244988  energy(sigma->0) =       -6.77244988


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




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0574
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1738: real time      0.1739

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3626522E-06  (-0.9673720E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535890
  -Hartree energ DENC   =       -27.44123391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254946
  PAW double counting   =        23.34173882      -23.39312809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142186
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245024 eV

  energy without entropy =       -6.77245024  energy(sigma->0) =       -6.77245024


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3769     alpha+bet : -0.0552

 val. band max:      -10.3057109292   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1644235560   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1412873731
 Fermi energy:       -10.2277190642

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1644      0.00000
      3       0.3776      0.00000
      4       0.9548      0.00000
      5       0.9673      0.00000
      6       1.3632      0.00000
      7       1.3730      0.00000
      8       1.3903      0.00000
      9       1.9045      0.00000
     10       2.2753      0.00000
     11       2.2860      0.00000
     12       2.6978      0.00000
     13       2.7203      0.00000
     14       2.7602      0.00000
     15       2.8571      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
 -2.342  -4.036  -0.007  -0.005  -0.002
 -4.036  -6.870  -0.015  -0.010  -0.004
 -0.007  -0.015  -0.326   0.009   0.004
 -0.005  -0.010   0.009  -0.333   0.002
 -0.002  -0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.304   0.198   0.083
 -0.410   0.058  -0.043  -0.028  -0.012
  0.304  -0.043   0.032   0.021   0.009
  0.198  -0.028   0.021   0.013   0.006
  0.083  -0.012   0.009   0.006   0.002


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


    CHARGE:  cpu time      0.1463: real time      0.1463
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1256: real time      0.1257
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.76813    10.12233     2.69116     3.50351     8.30893     2.27574
  Hartree     8.50793     9.90238     9.03089     0.40349     0.95691     0.26210
  E(xc)      -5.96745    -5.83148    -5.91646     0.04026     0.09548     0.02615
  Local     -16.20526   -24.61329   -19.35857    -2.46310    -5.84144    -1.59995
  n-local    -5.40426    -5.98986    -5.62391    -0.17342    -0.41126    -0.11264
  augment     0.27427     0.23038     0.25781    -0.01302    -0.03088    -0.00846
  Kinetic    20.52545    16.13622    18.87934    -1.29950    -3.08195    -0.84408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02772    -0.03357    -0.03000    -0.00177    -0.00421    -0.00115
  in kB      -0.04441    -0.05379    -0.04806    -0.00283    -0.00674    -0.00184
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.033       0.007       0.003      -0.041      -0.011

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.459E+01 0.168E+02 0.109E+02   -.572E+01 -.209E+02 -.136E+02   0.113E+01 0.413E+01 0.269E+01   0.147E-05 0.525E-05 -.122E-05
   -.459E+01 -.168E+02 -.109E+02   0.572E+01 0.209E+02 0.136E+02   -.113E+01 -.413E+01 -.269E+01   -.860E-06 -.269E-05 0.188E-05
 -----------------------------------------------------------------------------------------------
   -.436E-06 -.187E-05 -.516E-06   0.000E+00 0.000E+00 0.000E+00   -.710E-07 -.336E-06 -.243E-07   0.608E-06 0.256E-05 0.665E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91605      4.69350      4.80091         0.000793      0.002352      0.001524
      5.08395      5.30650      5.19909        -0.000793     -0.002352     -0.001524
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245024 eV

  energy  without entropy=       -6.77245024  energy(sigma->0) =       -6.77245024
 d Force = 0.2920075E-07[-0.818E-06, 0.877E-06]  d Energy = 0.2032633E-05-0.200E-05
 d Force =-0.4284939E-05[ 0.399E-02,-0.399E-02]  d Ewald  =-0.4286184E-05 0.124E-08
 


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


    POTLOK:  cpu time      0.1562: real time      0.1562


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772450  see above
  kinetic energy EKIN   =         0.024257
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.49 K)
  nose potential ES     =         0.000039
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0773: real time      0.0773
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      2.6378: real time      2.6399


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1228: real time      0.1233
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4309: real time      0.4314

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1112395E-04  (-0.1021288E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.25818E-04    rms(broyden)= 0.25752E-04
  rms(prec ) = 0.82595E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536354
  -Hartree energ DENC   =       -27.44163005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30261885
  PAW double counting   =        23.34124399      -23.39263525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61108627
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243876 eV

  energy without entropy =       -6.77243876  energy(sigma->0) =       -6.77243876


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1262: real time      0.1263
    MIXING:  cpu time      0.1232: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4301: real time      0.4303

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1988306E-05  (-0.9028103E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.21051E-04    rms(broyden)= 0.21047E-04
  rms(prec ) = 0.71568E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4675
  3.4675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536354
  -Hartree energ DENC   =       -27.44149438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30259700
  PAW double counting   =        23.34094826      -23.39233878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61120282
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244075 eV

  energy without entropy =       -6.77244075  energy(sigma->0) =       -6.77244075


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0561
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1243: real time      0.1243
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4273: real time      0.4275

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7835267E-05  (-0.9531384E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.26868E-04    rms(broyden)= 0.26867E-04
  rms(prec ) = 0.38691E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7547
  0.6436  2.8659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536354
  -Hartree energ DENC   =       -27.44077722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30248401
  PAW double counting   =        23.33966892      -23.39105597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61181829
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244858 eV

  energy without entropy =       -6.77244858  energy(sigma->0) =       -6.77244858


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




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1646: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5637411E-08  (-0.3533884E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536354
  -Hartree energ DENC   =       -27.44082797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30249156
  PAW double counting   =        23.33978210      -23.39116948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61177477
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244859 eV

  energy without entropy =       -6.77244859  energy(sigma->0) =       -6.77244859


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5946       2 -41.5946
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3821     alpha+bet : -0.0552

 val. band max:      -10.3058873835   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697413987   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1361459848
 Fermi energy:       -10.2279416915

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3059      2.00000
      2      -0.1697      0.00000
      3       0.3790      0.00000
      4       0.9542      0.00000
      5       0.9591      0.00000
      6       1.3587      0.00000
      7       1.3630      0.00000
      8       1.3848      0.00000
      9       1.9195      0.00000
     10       2.2546      0.00000
     11       2.2774      0.00000
     12       2.7051      0.00000
     13       2.7238      0.00000
     14       2.7462      0.00000
     15       2.8470      0.00000
     16       2.8680      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007  -0.005  -0.002
 -4.036  -6.870  -0.015  -0.009  -0.004
 -0.007  -0.015  -0.325   0.008   0.004
 -0.005  -0.009   0.008  -0.334   0.002
 -0.002  -0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.308   0.191   0.084
 -0.410   0.058  -0.044  -0.027  -0.012
  0.308  -0.044   0.033   0.020   0.009
  0.191  -0.027   0.020   0.013   0.006
  0.084  -0.012   0.009   0.006   0.002


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


    CHARGE:  cpu time      0.1401: real time      0.1401
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1247: real time      0.1248
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.74390    10.44765     2.34162     3.59185     8.13778     2.22867
  Hartree     8.51081     9.94059     8.98994     0.41367     0.93720     0.25668
  E(xc)      -5.96711    -5.82770    -5.92039     0.04127     0.09351     0.02561
  Local     -16.22243   -24.84341   -19.11145    -2.52522    -5.72115    -1.56687
  n-local    -5.40549    -6.00593    -5.60674    -0.17780    -0.40280    -0.11031
  augment     0.27418     0.22918     0.25913    -0.01334    -0.03024    -0.00829
  Kinetic    20.51666    16.01625    19.00851    -1.33228    -3.01848    -0.82663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02753    -0.03363    -0.02963    -0.00184    -0.00418    -0.00114
  in kB      -0.04411    -0.05389    -0.04747    -0.00295    -0.00670    -0.00182
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.034       0.009       0.002      -0.040      -0.011

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.465E+01 0.170E+02 0.105E+02   -.579E+01 -.211E+02 -.131E+02   0.115E+01 0.419E+01 0.260E+01   -.189E-04 -.732E-04 -.292E-04
   -.465E+01 -.170E+02 -.105E+02   0.579E+01 0.211E+02 0.131E+02   -.115E+01 -.419E+01 -.260E+01   0.280E-04 0.104E-03 0.600E-04
 -----------------------------------------------------------------------------------------------
   -.117E-04 -.421E-04 -.353E-04   0.000E+00 0.000E+00 0.000E+00   -.107E-05 -.360E-05 -.556E-05   0.903E-05 0.310E-04 0.307E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91501      4.68965      4.80744         0.000817      0.002512      0.001520
      5.08499      5.31035      5.19256        -0.000821     -0.002527     -0.001530
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000015     -0.000010


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244859 eV

  energy  without entropy=       -6.77244859  energy(sigma->0) =       -6.77244859
 d Force =-0.5783775E-06[-0.125E-05, 0.899E-07]  d Energy =-0.1657392E-05 0.108E-05
 d Force =-0.4640704E-05[ 0.398E-02,-0.399E-02]  d Ewald  =-0.4642014E-05 0.131E-08
 


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


    POTLOK:  cpu time      0.1587: real time      0.1587


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772449  see above
  kinetic energy EKIN   =         0.024247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.38 K)
  nose potential ES     =         0.000049
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748152 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
    WAVPRE:  cpu time      0.0737: real time      0.0737
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      2.2042: real time      2.2066


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1217: real time      0.1217
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4381: real time      0.4382

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4559863E-05  (-0.8114832E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.40344E-04    rms(broyden)= 0.40277E-04
  rms(prec ) = 0.57712E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536851
  -Hartree energ DENC   =       -27.44137256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257653
  PAW double counting   =        23.34031541      -23.39170863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61130969
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244402 eV

  energy without entropy =       -6.77244402  energy(sigma->0) =       -6.77244402


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1206: real time      0.1207
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4087: real time      0.4089

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1163928E-05  (-0.5209671E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.20007E-04    rms(broyden)= 0.20000E-04
  rms(prec ) = 0.35242E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7944
  1.7944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536851
  -Hartree energ DENC   =       -27.44121736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255253
  PAW double counting   =        23.33991594      -23.39130731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144391
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244518 eV

  energy without entropy =       -6.77244518  energy(sigma->0) =       -6.77244518


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




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0570
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0497: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1344: real time      0.1344
    MIXING:  cpu time      0.1209: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4279: real time      0.4280

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1608220E-05  (-0.7444818E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.65744E-05    rms(broyden)= 0.65733E-05
  rms(prec ) = 0.19577E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7515
  1.1051  2.3978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536851
  -Hartree energ DENC   =       -27.44115432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254155
  PAW double counting   =        23.33971004      -23.39109990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149909
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244679 eV

  energy without entropy =       -6.77244679  energy(sigma->0) =       -6.77244679


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




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0498: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1260: real time      0.1260
    MIXING:  cpu time      0.1247: real time      0.1247
    --------------------------------------------
      LOOP:  cpu time      0.4220: real time      0.4221

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1433388E-05  (-0.9515659E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.51184E-05    rms(broyden)= 0.51183E-05
  rms(prec ) = 0.10050E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6210
  4.6794  1.0216  2.1620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536851
  -Hartree energ DENC   =       -27.44116032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254024
  PAW double counting   =        23.33964377      -23.39103290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149394
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244823 eV

  energy without entropy =       -6.77244823  energy(sigma->0) =       -6.77244823


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




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0555
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1718: real time      0.1719

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5408046E-06  (-0.6483525E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536851
  -Hartree energ DENC   =       -27.44122689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254836
  PAW double counting   =        23.33973585      -23.39112542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143559
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244877 eV

  energy without entropy =       -6.77244877  energy(sigma->0) =       -6.77244877


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3747     alpha+bet : -0.0552

 val. band max:      -10.3057177957   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1632274602   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1424903355
 Fermi energy:       -10.2277189576

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1632      0.00000
      3       0.3791      0.00000
      4       0.9564      0.00000
      5       0.9613      0.00000
      6       1.3597      0.00000
      7       1.3800      0.00000
      8       1.3937      0.00000
      9       1.9190      0.00000
     10       2.2832      0.00000
     11       2.2874      0.00000
     12       2.7054      0.00000
     13       2.7239      0.00000
     14       2.7519      0.00000
     15       2.8520      0.00000
     16       2.8772      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008  -0.004  -0.002
 -4.036  -6.870  -0.015  -0.009  -0.004
 -0.008  -0.015  -0.325   0.008   0.004
 -0.004  -0.009   0.008  -0.334   0.002
 -0.002  -0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.312   0.185   0.085
 -0.410   0.058  -0.044  -0.026  -0.012
  0.312  -0.044   0.033   0.020   0.009
  0.185  -0.026   0.020   0.012   0.005
  0.085  -0.012   0.009   0.005   0.003


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


    CHARGE:  cpu time      0.1483: real time      0.1483
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1122: real time      0.1122
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1256: real time      0.1256
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.72021    10.76594     1.99964     3.67826     7.95308     2.17789
  Hartree     8.51355     9.97786     8.94979     0.42362     0.91593     0.25083
  E(xc)      -5.96690    -5.82412    -5.92437     0.04227     0.09139     0.02503
  Local     -16.23915   -25.06842   -18.86958    -2.58595    -5.59127    -1.53116
  n-local    -5.40663    -6.02157    -5.58987    -0.18207    -0.39366    -0.10779
  augment     0.27408     0.22799     0.26039    -0.01367    -0.02956    -0.00809
  Kinetic    20.50777    15.89865    19.13462    -1.36432    -2.94996    -0.80779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02774    -0.03392    -0.02963    -0.00187    -0.00404    -0.00108
  in kB      -0.04445    -0.05435    -0.04748    -0.00300    -0.00648    -0.00173
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.036       0.010       0.002      -0.039      -0.011

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.470E+01 0.172E+02 0.102E+02   -.586E+01 -.214E+02 -.127E+02   0.116E+01 0.424E+01 0.251E+01   -.114E-07 0.543E-06 -.130E-05
   -.470E+01 -.172E+02 -.102E+02   0.586E+01 0.214E+02 0.127E+02   -.116E+01 -.424E+01 -.251E+01   -.128E-05 -.496E-05 -.206E-05
 -----------------------------------------------------------------------------------------------
   0.143E-05 0.371E-05 0.202E-05   0.000E+00 0.000E+00 0.000E+00   0.267E-06 0.517E-06 0.311E-06   -.129E-05 -.442E-05 -.335E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91399      4.68592      4.81404         0.000802      0.002501      0.001387
      5.08601      5.31408      5.18596        -0.000801     -0.002501     -0.001388
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244877 eV

  energy  without entropy=       -6.77244877  energy(sigma->0) =       -6.77244877
 d Force =-0.1113630E-05[-0.193E-05,-0.294E-06]  d Energy = 0.1808405E-06-0.129E-05
 d Force =-0.4964035E-05[ 0.398E-02,-0.399E-02]  d Ewald  =-0.4965407E-05 0.137E-08
 


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


    POTLOK:  cpu time      0.1570: real time      0.1571


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772449  see above
  kinetic energy EKIN   =         0.024261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.54 K)
  nose potential ES     =         0.000033
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748154 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0756: real time      0.0757
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      2.6296: real time      2.6318


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1302: real time      0.1302
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4469: real time      0.4471

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3960521E-05  (-0.6133870E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.33343E-04    rms(broyden)= 0.33275E-04
  rms(prec ) = 0.46093E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537376
  -Hartree energ DENC   =       -27.44095433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30250732
  PAW double counting   =        23.33859449      -23.38998031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61167162
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244427 eV

  energy without entropy =       -6.77244427  energy(sigma->0) =       -6.77244427


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1654: real time      0.1655

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6161249E-06  (-0.1125806E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537376
  -Hartree energ DENC   =       -27.44107266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252457
  PAW double counting   =        23.33893758      -23.39032498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156957
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244488 eV

  energy without entropy =       -6.77244488  energy(sigma->0) =       -6.77244488


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3821     alpha+bet : -0.0552

 val. band max:      -10.3057847845   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1687539529   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1370308316
 Fermi energy:       -10.2278143971

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1688      0.00000
      3       0.3774      0.00000
      4       0.9525      0.00000
      5       0.9690      0.00000
      6       1.3537      0.00000
      7       1.3650      0.00000
      8       1.3915      0.00000
      9       1.8884      0.00000
     10       2.2645      0.00000
     11       2.2847      0.00000
     12       2.6903      0.00000
     13       2.7164      0.00000
     14       2.7648      0.00000
     15       2.8514      0.00000
     16       2.8723      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008  -0.004  -0.002
 -4.036  -6.870  -0.015  -0.009  -0.004
 -0.008  -0.015  -0.325   0.008   0.004
 -0.004  -0.009   0.008  -0.334   0.002
 -0.002  -0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.315   0.178   0.086
 -0.410   0.058  -0.045  -0.025  -0.012
  0.315  -0.045   0.034   0.019   0.009
  0.178  -0.025   0.019   0.011   0.005
  0.086  -0.012   0.009   0.005   0.003


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


    CHARGE:  cpu time      0.1470: real time      0.1470
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1122: real time      0.1122
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1236: real time      0.1236
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.69709    11.07685     1.66561     3.76263     7.75504     2.12347
  Hartree     8.51629    10.01435     8.91065     0.43333     0.89313     0.24457
  E(xc)      -5.96660    -5.82054    -5.92815     0.04323     0.08911     0.02440
  Local     -16.25552   -25.28831   -18.63342    -2.64527    -5.45207    -1.49290
  n-local    -5.40778    -6.03691    -5.57344    -0.18625    -0.38386    -0.10510
  augment     0.27400     0.22682     0.26162    -0.01399    -0.02883    -0.00789
  Kinetic    20.49932    15.78396    19.25798    -1.39561    -2.87652    -0.78761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02765    -0.03402    -0.02940    -0.00192    -0.00399    -0.00106
  in kB      -0.04430    -0.05451    -0.04710    -0.00308    -0.00640    -0.00170
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.037       0.012       0.002      -0.038      -0.010

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.476E+01 0.174E+02 0.980E+01   -.593E+01 -.216E+02 -.122E+02   0.117E+01 0.428E+01 0.242E+01   -.735E-05 -.226E-04 -.232E-04
   -.476E+01 -.174E+02 -.980E+01   0.593E+01 0.216E+02 0.122E+02   -.117E+01 -.428E+01 -.242E+01   0.179E-04 0.674E-04 0.474E-04
 -----------------------------------------------------------------------------------------------
   -.140E-04 -.586E-04 -.318E-04   0.000E+00 0.000E+00 0.000E+00   -.970E-06 -.640E-05 -.268E-05   0.105E-04 0.448E-04 0.242E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91302      4.68232      4.82072         0.000815      0.002612      0.001335
      5.08698      5.31768      5.17928        -0.000820     -0.002632     -0.001345
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000020     -0.000010


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244488 eV

  energy  without entropy=       -6.77244488  energy(sigma->0) =       -6.77244488
 d Force =-0.1775889E-05[-0.254E-05,-0.101E-05]  d Energy =-0.3885201E-05 0.211E-05
 d Force =-0.5252246E-05[ 0.399E-02,-0.400E-02]  d Ewald  =-0.5253667E-05 0.142E-08
 


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


    POTLOK:  cpu time      0.1572: real time      0.1572


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772445  see above
  kinetic energy EKIN   =         0.024299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.98 K)
  nose potential ES     =        -0.000010
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748152 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
    WAVPRE:  cpu time      0.0817: real time      0.0817
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3753: real time      1.3769


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1303: real time      0.1303
    MIXING:  cpu time      0.1229: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4532: real time      0.4533

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2086659E-05  (-0.6533798E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.26484E-04    rms(broyden)= 0.26370E-04
  rms(prec ) = 0.39875E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537927
  -Hartree energ DENC   =       -27.44166438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30261015
  PAW double counting   =        23.34062577      -23.39201954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61105987
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244218 eV

  energy without entropy =       -6.77244218  energy(sigma->0) =       -6.77244218


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1658: real time      0.1659

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4985097E-06  (-0.3305800E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537927
  -Hartree energ DENC   =       -27.44159778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30260096
  PAW double counting   =        23.34033134      -23.39172386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61111902
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244268 eV

  energy without entropy =       -6.77244268  energy(sigma->0) =       -6.77244268


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5940       2 -41.5941
 
 
 
 E-fermi : -10.2276     XC(G=0):  -0.3809     alpha+bet : -0.0552

 val. band max:      -10.3055595125   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1678825463   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1376769661
 Fermi energy:       -10.2275920430

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3056      2.00000
      2      -0.1679      0.00000
      3       0.3782      0.00000
      4       0.9532      0.00000
      5       0.9671      0.00000
      6       1.3568      0.00000
      7       1.3676      0.00000
      8       1.3889      0.00000
      9       1.8912      0.00000
     10       2.2649      0.00000
     11       2.2890      0.00000
     12       2.6938      0.00000
     13       2.7185      0.00000
     14       2.7620      0.00000
     15       2.8539      0.00000
     16       2.8720      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008  -0.004  -0.002
 -4.036  -6.870  -0.015  -0.008  -0.004
 -0.008  -0.015  -0.324   0.008   0.004
 -0.004  -0.008   0.008  -0.335   0.002
 -0.002  -0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.319   0.171   0.087
 -0.410   0.058  -0.045  -0.024  -0.012
  0.319  -0.045   0.035   0.019   0.010
  0.171  -0.024   0.019   0.010   0.005
  0.087  -0.012   0.010   0.005   0.003


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


    CHARGE:  cpu time      0.1533: real time      0.1534
    FORLOC:  cpu time      0.0101: real time      0.0102
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1232: real time      0.1232
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.67456    11.37998     1.33995     3.84487     7.54386     2.06545
  Hartree     8.51886    10.04982     8.87239     0.44280     0.86880     0.23788
  E(xc)      -5.96644    -5.81716    -5.93197     0.04418     0.08669     0.02373
  Local     -16.27140   -25.50254   -18.40307    -2.70307    -5.30356    -1.45210
  n-local    -5.40885    -6.05179    -5.55736    -0.19032    -0.37340    -0.10222
  augment     0.27392     0.22568     0.26280    -0.01429    -0.02805    -0.00768
  Kinetic    20.49079    15.67190    19.37798    -1.42610    -2.79817    -0.76608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02794    -0.03435    -0.02953    -0.00193    -0.00383    -0.00101
  in kB      -0.04476    -0.05503    -0.04731    -0.00309    -0.00614    -0.00162
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.039       0.013       0.001      -0.037      -0.010

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.481E+01 0.176E+02 0.943E+01   -.599E+01 -.219E+02 -.118E+02   0.119E+01 0.433E+01 0.233E+01   0.171E-04 0.626E-04 0.243E-04
   -.481E+01 -.176E+02 -.943E+01   0.599E+01 0.219E+02 0.118E+02   -.119E+01 -.433E+01 -.233E+01   -.339E-04 -.128E-03 -.615E-04
 -----------------------------------------------------------------------------------------------
   0.229E-04 0.872E-04 0.470E-04   0.000E+00 0.000E+00 0.000E+00   0.212E-05 0.942E-05 0.471E-05   -.167E-04 -.651E-04 -.372E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91208      4.67886      4.82749         0.000799      0.002609      0.001203
      5.08792      5.32114      5.17251        -0.000791     -0.002577     -0.001189
 -----------------------------------------------------------------------------------
    total drift:                                0.000008      0.000032      0.000015


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244268 eV

  energy  without entropy=       -6.77244268  energy(sigma->0) =       -6.77244268
 d Force =-0.2446567E-05[-0.330E-05,-0.159E-05]  d Energy =-0.2204274E-05-0.242E-06
 d Force =-0.5505449E-05[ 0.399E-02,-0.400E-02]  d Ewald  =-0.5506920E-05 0.147E-08
 


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


    POTLOK:  cpu time      0.1566: real time      0.1566


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772443  see above
  kinetic energy EKIN   =         0.024361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.69 K)
  nose potential ES     =        -0.000077
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748152 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0752: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3820: real time      1.3835


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1221: real time      0.1222
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4447: real time      0.4449

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3569397E-05  (-0.6425014E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418900 magnetization 

 Broyden mixing:
  rms(total) = 0.59935E-04    rms(broyden)= 0.59896E-04
  rms(prec ) = 0.81357E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538499
  -Hartree energ DENC   =       -27.44188969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30264376
  PAW double counting   =        23.34153080      -23.39292525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61086963
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243861 eV

  energy without entropy =       -6.77243861  energy(sigma->0) =       -6.77243861


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0430: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1650: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5270310E-06  (-0.1783227E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418900 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538499
  -Hartree energ DENC   =       -27.44150833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258785
  PAW double counting   =        23.34073605      -23.39212774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61119839
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243914 eV

  energy without entropy =       -6.77243914  energy(sigma->0) =       -6.77243914


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5941       2 -41.5941
 
 
 
 E-fermi : -10.2276     XC(G=0):  -0.3824     alpha+bet : -0.0552

 val. band max:      -10.3055991937   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1692492215   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1363499721
 Fermi energy:       -10.2276360546

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3056      2.00000
      2      -0.1692      0.00000
      3       0.3787      0.00000
      4       0.9529      0.00000
      5       0.9655      0.00000
      6       1.3512      0.00000
      7       1.3686      0.00000
      8       1.3873      0.00000
      9       1.8900      0.00000
     10       2.2629      0.00000
     11       2.2891      0.00000
     12       2.6945      0.00000
     13       2.7191      0.00000
     14       2.7603      0.00000
     15       2.8467      0.00000
     16       2.8713      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008  -0.004  -0.002
 -4.036  -6.870  -0.016  -0.008  -0.004
 -0.008  -0.016  -0.324   0.008   0.004
 -0.004  -0.008   0.008  -0.335   0.002
 -0.002  -0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.322   0.164   0.088
 -0.410   0.058  -0.046  -0.023  -0.012
  0.322  -0.046   0.036   0.018   0.010
  0.164  -0.023   0.018   0.009   0.005
  0.088  -0.012   0.010   0.005   0.003


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


    CHARGE:  cpu time      0.1450: real time      0.1450
    FORLOC:  cpu time      0.0106: real time      0.0106
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1216: real time      0.1217
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.65265    11.67494     1.02309     3.92486     7.31974     2.00391
  Hartree     8.52143    10.08441     8.83524     0.45201     0.84299     0.23079
  E(xc)      -5.96618    -5.81377    -5.93558     0.04510     0.08412     0.02303
  Local     -16.28691   -25.71111   -18.17902    -2.75930    -5.14600    -1.40883
  n-local    -5.40993    -6.06632    -5.54175    -0.19428    -0.36231    -0.09917
  augment     0.27383     0.22457     0.26395    -0.01458    -0.02722    -0.00745
  Kinetic    20.48272    15.56304    19.49495    -1.45578    -2.71504    -0.74325
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02794    -0.03449    -0.02939    -0.00197    -0.00373    -0.00098
  in kB      -0.04476    -0.05526    -0.04709    -0.00315    -0.00597    -0.00157
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.040       0.015       0.001      -0.036      -0.010

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.486E+01 0.177E+02 0.906E+01   -.605E+01 -.221E+02 -.113E+02   0.120E+01 0.438E+01 0.223E+01   0.168E-04 0.620E-04 0.208E-04
   -.486E+01 -.177E+02 -.906E+01   0.605E+01 0.221E+02 0.113E+02   -.120E+01 -.438E+01 -.223E+01   -.238E-04 -.926E-04 -.406E-04
 -----------------------------------------------------------------------------------------------
   0.983E-05 0.448E-04 0.267E-04   0.000E+00 0.000E+00 0.000E+00   0.417E-06 0.422E-05 0.224E-05   -.696E-05 -.307E-04 -.199E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91117      4.67552      4.83433         0.000802      0.002677      0.001151
      5.08883      5.32448      5.16567        -0.000798     -0.002659     -0.001142
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000018      0.000009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243914 eV

  energy  without entropy=       -6.77243914  energy(sigma->0) =       -6.77243914
 d Force =-0.2972401E-05[-0.357E-05,-0.238E-05]  d Energy =-0.3540876E-05 0.568E-06
 d Force =-0.5720819E-05[ 0.400E-02,-0.402E-02]  d Ewald  =-0.5722329E-05 0.151E-08
 


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


    POTLOK:  cpu time      0.1551: real time      0.1552


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772439  see above
  kinetic energy EKIN   =         0.024445
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.67 K)
  nose potential ES     =        -0.000170
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748151 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
    WAVPRE:  cpu time      0.0743: real time      0.0744
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3607: real time      1.3631


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0749
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1246: real time      0.1247
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4463: real time      0.4465

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7324825E-06  (-0.6174105E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.60206E-04    rms(broyden)= 0.60160E-04
  rms(prec ) = 0.76075E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539089
  -Hartree energ DENC   =       -27.44054067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30244786
  PAW double counting   =        23.33990173      -23.39128560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61203852
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243788 eV

  energy without entropy =       -6.77243788  energy(sigma->0) =       -6.77243788


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1190055E-06  (-0.4204473E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539089
  -Hartree energ DENC   =       -27.44088417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30249811
  PAW double counting   =        23.34075265      -23.39213948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61174241
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243800 eV

  energy without entropy =       -6.77243800  energy(sigma->0) =       -6.77243800


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3808     alpha+bet : -0.0552

 val. band max:      -10.3058712055   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680394673   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1378317382
 Fermi energy:       -10.2278941097

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3059      2.00000
      2      -0.1680      0.00000
      3       0.3801      0.00000
      4       0.9549      0.00000
      5       0.9581      0.00000
      6       1.3457      0.00000
      7       1.3774      0.00000
      8       1.3885      0.00000
      9       1.9063      0.00000
     10       2.2749      0.00000
     11       2.2827      0.00000
     12       2.7052      0.00000
     13       2.7224      0.00000
     14       2.7485      0.00000
     15       2.8358      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
 -2.342  -4.036  -0.008  -0.004  -0.002
 -4.036  -6.870  -0.016  -0.008  -0.004
 -0.008  -0.016  -0.324   0.007   0.004
 -0.004  -0.008   0.007  -0.335   0.002
 -0.002  -0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.325   0.158   0.089
 -0.410   0.058  -0.046  -0.022  -0.013
  0.325  -0.046   0.036   0.018   0.010
  0.158  -0.022   0.018   0.009   0.005
  0.089  -0.013   0.010   0.005   0.003


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


    CHARGE:  cpu time      0.1395: real time      0.1396
    FORLOC:  cpu time      0.0106: real time      0.0106
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1239: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.63139    11.96133     0.71545     4.00250     7.08289     1.93889
  Hartree     8.52400    10.11810     8.79924     0.46096     0.81571     0.22331
  E(xc)      -5.96582    -5.81039    -5.93899     0.04599     0.08139     0.02228
  Local     -16.30199   -25.91378   -17.96155    -2.81392    -4.97954    -1.36313
  n-local    -5.41103    -6.08049    -5.52665    -0.19813    -0.35060    -0.09596
  augment     0.27375     0.22349     0.26507    -0.01487    -0.02633    -0.00720
  Kinetic    20.47513    15.45751    19.60878    -1.48460    -2.62721    -0.71914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02760    -0.03450    -0.02891    -0.00207    -0.00368    -0.00096
  in kB      -0.04422    -0.05528    -0.04633    -0.00332    -0.00589    -0.00154
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.042       0.017       0.000      -0.035      -0.010

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.490E+01 0.179E+02 0.868E+01   -.611E+01 -.223E+02 -.108E+02   0.121E+01 0.442E+01 0.214E+01   -.157E-04 -.501E-04 -.249E-04
   -.490E+01 -.179E+02 -.868E+01   0.611E+01 0.223E+02 0.108E+02   -.121E+01 -.442E+01 -.214E+01   0.317E-04 0.117E-03 0.614E-04
 -----------------------------------------------------------------------------------------------
   -.245E-04 -.943E-04 -.504E-04   0.000E+00 0.000E+00 0.000E+00   -.220E-05 -.960E-05 -.595E-05   0.160E-04 0.667E-04 0.366E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91030      4.67231      4.84126         0.000848      0.002900      0.001240
      5.08970      5.32769      5.15874        -0.000858     -0.002937     -0.001260
 -----------------------------------------------------------------------------------
    total drift:                               -0.000011     -0.000037     -0.000020


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243800 eV

  energy  without entropy=       -6.77243800  energy(sigma->0) =       -6.77243800
 d Force =-0.2755938E-05[-0.288E-05,-0.263E-05]  d Energy =-0.1140508E-05-0.162E-05
 d Force =-0.5898304E-05[ 0.402E-02,-0.403E-02]  d Ewald  =-0.5899845E-05 0.154E-08
 


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


    POTLOK:  cpu time      0.1582: real time      0.1584


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772438  see above
  kinetic energy EKIN   =         0.024552
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.91 K)
  nose potential ES     =        -0.000285
  nose kinetic   EPS    =         0.000019
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0005: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0763: real time      0.0763
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3648: real time      1.3666


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0757
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1259: real time      0.1259
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4424: real time      0.4425

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3080290E-05  (-0.7233039E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.10799E-04    rms(broyden)= 0.10508E-04
  rms(prec ) = 0.22932E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539694
  -Hartree energ DENC   =       -27.44118588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254635
  PAW double counting   =        23.34337294      -23.39476374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148781
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243480 eV

  energy without entropy =       -6.77243480  energy(sigma->0) =       -6.77243480


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0580: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1801: real time      0.1803

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4655906E-06  (-0.7771135E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539694
  -Hartree energ DENC   =       -27.44118003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254463
  PAW double counting   =        23.34321468      -23.39460507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149284
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243526 eV

  energy without entropy =       -6.77243526  energy(sigma->0) =       -6.77243526


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3824     alpha+bet : -0.0552

 val. band max:      -10.3057464219   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1700714293   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1356749927
 Fermi energy:       -10.2277502579

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1701      0.00000
      3       0.3809      0.00000
      4       0.9467      0.00000
      5       0.9582      0.00000
      6       1.3321      0.00000
      7       1.3804      0.00000
      8       1.3956      0.00000
      9       1.9257      0.00000
     10       2.2570      0.00000
     11       2.2818      0.00000
     12       2.7047      0.00000
     13       2.7205      0.00000
     14       2.7456      0.00000
     15       2.8330      0.00000
     16       2.8767      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008  -0.004  -0.002
 -4.036  -6.870  -0.016  -0.007  -0.004
 -0.008  -0.016  -0.323   0.007   0.004
 -0.004  -0.007   0.007  -0.336   0.002
 -0.002  -0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.328   0.151   0.090
 -0.410   0.058  -0.046  -0.021  -0.013
  0.328  -0.046   0.037   0.017   0.010
  0.151  -0.021   0.017   0.008   0.005
  0.090  -0.013   0.010   0.005   0.003


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


    CHARGE:  cpu time      0.1422: real time      0.1422
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0163: real time      0.0164
    MIXING:  cpu time      0.1240: real time      0.1240
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.61081    12.23872     0.41749     4.07768     6.83353     1.87045
  Hartree     8.52638    10.15059     8.76424     0.46961     0.78699     0.21542
  E(xc)      -5.96565    -5.80727    -5.94246     0.04686     0.07853     0.02149
  Local     -16.31652   -26.10986   -17.75080    -2.86676    -4.80419    -1.31501
  n-local    -5.41201    -6.09412    -5.51195    -0.20185    -0.33826    -0.09256
  augment     0.27367     0.22244     0.26616    -0.01515    -0.02540    -0.00695
  Kinetic    20.46739    15.35498    19.71867    -1.51249    -2.53468    -0.69375
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02781    -0.03480    -0.02890    -0.00209    -0.00349    -0.00090
  in kB      -0.04456    -0.05575    -0.04630    -0.00336    -0.00559    -0.00145
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.043       0.019       0.000      -0.034      -0.009

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.495E+01 0.181E+02 0.829E+01   -.617E+01 -.225E+02 -.103E+02   0.122E+01 0.446E+01 0.205E+01   -.535E-05 -.194E-04 -.285E-05
   -.495E+01 -.181E+02 -.829E+01   0.617E+01 0.225E+02 0.103E+02   -.122E+01 -.446E+01 -.205E+01   -.549E-05 -.210E-04 -.156E-04
 -----------------------------------------------------------------------------------------------
   0.148E-04 0.527E-04 0.243E-04   0.000E+00 0.000E+00 0.000E+00   0.185E-05 0.592E-05 0.314E-05   -.108E-04 -.405E-04 -.185E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90947      4.66923      4.84828         0.000827      0.002858      0.001231
      5.09053      5.33077      5.15172        -0.000821     -0.002840     -0.001222
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000018      0.000009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243526 eV

  energy  without entropy=       -6.77243526  energy(sigma->0) =       -6.77243526
 d Force =-0.1781759E-05[-0.171E-05,-0.185E-05]  d Energy =-0.2733705E-05 0.952E-06
 d Force =-0.6036331E-05[ 0.404E-02,-0.405E-02]  d Ewald  =-0.6047715E-05 0.114E-07
 


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


    POTLOK:  cpu time      0.1606: real time      0.1606


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772435  see above
  kinetic energy EKIN   =         0.024680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.40 K)
  nose potential ES     =        -0.000422
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748152 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0785: real time      0.0786
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.3838: real time      1.3856


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0508: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1316: real time      0.1317
    MIXING:  cpu time      0.1241: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      0.4496: real time      0.4497

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1371729E-05  (-0.5821555E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418899 magnetization 

 Broyden mixing:
  rms(total) = 0.27255E-04    rms(broyden)= 0.27145E-04
  rms(prec ) = 0.45429E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540307
  -Hartree energ DENC   =       -27.44130071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256276
  PAW double counting   =        23.34448955      -23.39587929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139523
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243343 eV

  energy without entropy =       -6.77243343  energy(sigma->0) =       -6.77243343


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0573
    SETDIJ:  cpu time      0.0683: real time      0.0684
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1690: real time      0.1692

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4479967E-06  (-0.2744747E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418899 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540307
  -Hartree energ DENC   =       -27.44112050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253554
  PAW double counting   =        23.34429214      -23.39568107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154948
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243387 eV

  energy without entropy =       -6.77243387  energy(sigma->0) =       -6.77243387


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5942
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3845     alpha+bet : -0.0552

 val. band max:      -10.3057747397   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1724133813   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1333613584
 Fermi energy:       -10.2278575384

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1724      0.00000
      3       0.3788      0.00000
      4       0.9533      0.00000
      5       0.9570      0.00000
      6       1.3527      0.00000
      7       1.3632      0.00000
      8       1.3833      0.00000
      9       1.9188      0.00000
     10       2.2503      0.00000
     11       2.2753      0.00000
     12       2.7058      0.00000
     13       2.7196      0.00000
     14       2.7448      0.00000
     15       2.8419      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
 -2.342  -4.036  -0.008  -0.003  -0.002
 -4.036  -6.870  -0.016  -0.007  -0.004
 -0.008  -0.016  -0.323   0.007   0.004
 -0.003  -0.007   0.007  -0.336   0.002
 -0.002  -0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.331   0.144   0.091
 -0.410   0.058  -0.047  -0.020  -0.013
  0.331  -0.047   0.038   0.016   0.010
  0.144  -0.020   0.016   0.007   0.004
  0.091  -0.013   0.010   0.004   0.003


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


    CHARGE:  cpu time      0.1475: real time      0.1475
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.1129: real time      0.1130
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1236: real time      0.1236
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.59094    12.50669     0.12966     4.15028     6.57187     1.79866
  Hartree     8.52872    10.18203     8.73049     0.47797     0.75686     0.20716
  E(xc)      -5.96541    -5.80420    -5.94573     0.04769     0.07552     0.02067
  Local     -16.33058   -26.29937   -17.54728    -2.91780    -4.62024    -1.26454
  n-local    -5.41300    -6.10733    -5.49778    -0.20545    -0.32531    -0.08901
  augment     0.27359     0.22144     0.26725    -0.01543    -0.02442    -0.00668
  Kinetic    20.46009    15.25608    19.82495    -1.53941    -2.43764    -0.66712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02779    -0.03493    -0.02870    -0.00214    -0.00337    -0.00086
  in kB      -0.04452    -0.05596    -0.04598    -0.00342    -0.00540    -0.00139
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.044       0.021      -0.000      -0.033      -0.009

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.499E+01 0.182E+02 0.791E+01   -.622E+01 -.227E+02 -.986E+01   0.123E+01 0.450E+01 0.195E+01   0.368E-05 0.103E-04 0.115E-04
   -.499E+01 -.182E+02 -.791E+01   0.622E+01 0.227E+02 0.986E+01   -.123E+01 -.450E+01 -.195E+01   0.148E-04 0.613E-04 0.183E-04
 -----------------------------------------------------------------------------------------------
   -.241E-04 -.929E-04 -.406E-04   0.000E+00 0.000E+00 0.000E+00   -.237E-05 -.981E-05 -.494E-05   0.185E-04 0.716E-04 0.297E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90867      4.66628      4.85538         0.000817      0.002846      0.001231
      5.09133      5.33372      5.14462        -0.000825     -0.002878     -0.001247
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008     -0.000031     -0.000016


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243387 eV

  energy  without entropy=       -6.77243387  energy(sigma->0) =       -6.77243387
 d Force =-0.6426624E-06[-0.590E-06,-0.695E-06]  d Energy =-0.1389323E-05 0.747E-06
 d Force =-0.6132277E-05[ 0.406E-02,-0.407E-02]  d Ewald  =-0.6133864E-05 0.159E-08
 


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


    POTLOK:  cpu time      0.1584: real time      0.1586


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772434  see above
  kinetic energy EKIN   =         0.024829
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.12 K)
  nose potential ES     =        -0.000578
  nose kinetic   EPS    =         0.000032
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748151 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3794: real time      1.3812


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0781
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0583: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1257: real time      0.1258
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4518: real time      0.4520

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1435995E-05  (-0.6276327E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.22521E-04    rms(broyden)= 0.22396E-04
  rms(prec ) = 0.49120E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540926
  -Hartree energ DENC   =       -27.44110804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253463
  PAW double counting   =        23.34587988      -23.39726891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156524
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243199 eV

  energy without entropy =       -6.77243199  energy(sigma->0) =       -6.77243199


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7002799E-06  (-0.2715923E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540926
  -Hartree energ DENC   =       -27.44126275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255699
  PAW double counting   =        23.34620032      -23.39759024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143270
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243269 eV

  energy without entropy =       -6.77243269  energy(sigma->0) =       -6.77243269


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3880     alpha+bet : -0.0552

 val. band max:      -10.3057163522   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1754543012   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1302620510
 Fermi energy:       -10.2277899380

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1755      0.00000
      3       0.3776      0.00000
      4       0.9520      0.00000
      5       0.9603      0.00000
      6       1.3496      0.00000
      7       1.3535      0.00000
      8       1.3818      0.00000
      9       1.9088      0.00000
     10       2.2472      0.00000
     11       2.2693      0.00000
     12       2.7008      0.00000
     13       2.7191      0.00000
     14       2.7474      0.00000
     15       2.8303      0.00000
     16       2.8649      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008  -0.003  -0.002
 -4.036  -6.870  -0.016  -0.007  -0.004
 -0.008  -0.016  -0.323   0.007   0.004
 -0.003  -0.007   0.007  -0.336   0.002
 -0.002  -0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.334   0.136   0.091
 -0.410   0.058  -0.047  -0.019  -0.013
  0.334  -0.047   0.038   0.016   0.011
  0.136  -0.019   0.016   0.006   0.004
  0.091  -0.013   0.011   0.004   0.003


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


    CHARGE:  cpu time      0.1509: real time      0.1509
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -1.57182    12.76479    -0.14756     4.22018     6.29815     1.72359
  Hartree     8.53095    10.21228     8.69798     0.48602     0.72534     0.19851
  E(xc)      -5.96521    -5.80127    -5.94893     0.04849     0.07238     0.01981
  Local     -16.34409   -26.48187   -17.35125    -2.96693    -4.42782    -1.21176
  n-local    -5.41394    -6.12004    -5.48412    -0.20891    -0.31176    -0.08529
  augment     0.27353     0.22048     0.26831    -0.01569    -0.02340    -0.00640
  Kinetic    20.45300    15.16078    19.92726    -1.56534    -2.33612    -0.63928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02783    -0.03510    -0.02856    -0.00217    -0.00324    -0.00082
  in kB      -0.04459    -0.05624    -0.04576    -0.00348    -0.00519    -0.00131
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.046       0.023      -0.001      -0.032      -0.009

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.503E+01 0.184E+02 0.751E+01   -.628E+01 -.229E+02 -.937E+01   0.124E+01 0.454E+01 0.185E+01   0.239E-06 -.619E-05 0.404E-05
   -.503E+01 -.184E+02 -.751E+01   0.628E+01 0.229E+02 0.937E+01   -.124E+01 -.454E+01 -.185E+01   -.501E-05 -.650E-05 -.132E-04
 -----------------------------------------------------------------------------------------------
   0.789E-05 0.163E-04 0.877E-05   0.000E+00 0.000E+00 0.000E+00   0.159E-05 0.190E-05 0.104E-05   -.477E-05 -.127E-04 -.920E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90791      4.66347      4.86256         0.000815      0.002860      0.001209
      5.09209      5.33653      5.13744        -0.000810     -0.002855     -0.001208
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000005      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243269 eV

  energy  without entropy=       -6.77243269  energy(sigma->0) =       -6.77243269
 d Force = 0.2376869E-06[ 0.358E-07, 0.440E-06]  d Energy =-0.1183711E-05 0.142E-05
 d Force =-0.6186708E-05[ 0.409E-02,-0.410E-02]  d Ewald  =-0.6188309E-05 0.160E-08
 


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


    POTLOK:  cpu time      0.1581: 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  =        -6.772433  see above
  kinetic energy EKIN   =         0.024996
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.06 K)
  nose potential ES     =        -0.000751
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3809: real time      1.3829


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0575: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1295: real time      0.1295
    MIXING:  cpu time      0.1234: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4540: real time      0.4543

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7475151E-06  (-0.3907851E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.24196E-04    rms(broyden)= 0.24064E-04
  rms(prec ) = 0.45145E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541546
  -Hartree energ DENC   =       -27.44143939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258094
  PAW double counting   =        23.34790517      -23.39929641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61128494
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243274 eV

  energy without entropy =       -6.77243274  energy(sigma->0) =       -6.77243274


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6433907E-06  (-0.4505743E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541546
  -Hartree energ DENC   =       -27.44130836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256120
  PAW double counting   =        23.34759281      -23.39898316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139775
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243338 eV

  energy without entropy =       -6.77243338  energy(sigma->0) =       -6.77243338


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3873     alpha+bet : -0.0552

 val. band max:      -10.3056988748   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1741518979   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1315469769
 Fermi energy:       -10.2277445704

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1742      0.00000
      3       0.3773      0.00000
      4       0.9516      0.00000
      5       0.9633      0.00000
      6       1.3456      0.00000
      7       1.3589      0.00000
      8       1.3836      0.00000
      9       1.9033      0.00000
     10       2.2517      0.00000
     11       2.2669      0.00000
     12       2.6963      0.00000
     13       2.7178      0.00000
     14       2.7535      0.00000
     15       2.8307      0.00000
     16       2.8697      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008  -0.003  -0.002
 -4.036  -6.870  -0.016  -0.006  -0.004
 -0.008  -0.016  -0.323   0.006   0.004
 -0.003  -0.006   0.006  -0.336   0.002
 -0.002  -0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.337   0.129   0.092
 -0.410   0.058  -0.048  -0.018  -0.013
  0.337  -0.048   0.039   0.015   0.011
  0.129  -0.018   0.015   0.006   0.004
  0.092  -0.013   0.011   0.004   0.003


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


    CHARGE:  cpu time      0.1577: real time      0.1578
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1148: real time      0.1149
    FORHAR:  cpu time      0.0164: real time      0.0164
    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      -1.55349    13.01256    -0.41366     4.28725     6.01265     1.64531
  Hartree     8.53309    10.24132     8.66676     0.49374     0.69246     0.18950
  E(xc)      -5.96501    -5.79844    -5.95197     0.04926     0.06910     0.01891
  Local     -16.35705   -26.65704   -17.16308    -3.01408    -4.22710    -1.15672
  n-local    -5.41484    -6.13224    -5.47101    -0.21223    -0.29763    -0.08141
  augment     0.27347     0.21957     0.26933    -0.01593    -0.02234    -0.00611
  Kinetic    20.44620    15.06931    20.02544    -1.59021    -2.23023    -0.61025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02788    -0.03522    -0.02844    -0.00219    -0.00309    -0.00078
  in kB      -0.04466    -0.05643    -0.04556    -0.00351    -0.00496    -0.00125
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.047       0.025      -0.001      -0.031      -0.008

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.507E+01 0.185E+02 0.712E+01   -.633E+01 -.231E+02 -.887E+01   0.125E+01 0.458E+01 0.176E+01   0.100E-05 -.616E-05 0.930E-06
   -.507E+01 -.185E+02 -.712E+01   0.633E+01 0.231E+02 0.887E+01   -.125E+01 -.458E+01 -.176E+01   -.114E-04 -.327E-04 -.195E-04
 -----------------------------------------------------------------------------------------------
   0.138E-04 0.559E-04 0.233E-04   0.000E+00 0.000E+00 0.000E+00   0.105E-05 0.550E-05 0.280E-05   -.104E-04 -.388E-04 -.185E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90718      4.66079      4.86983         0.000794      0.002831      0.001085
      5.09282      5.33921      5.13017        -0.000790     -0.002809     -0.001078
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000023      0.000008


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243338 eV

  energy  without entropy=       -6.77243338  energy(sigma->0) =       -6.77243338
 d Force = 0.2633687E-06[-0.542E-06, 0.107E-05]  d Energy = 0.6906258E-06-0.427E-06
 d Force =-0.6197389E-05[ 0.412E-02,-0.413E-02]  d Ewald  =-0.6198990E-05 0.160E-08
 


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


    POTLOK:  cpu time      0.1597: real time      0.1597


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772433  see above
  kinetic energy EKIN   =         0.025177
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.17 K)
  nose potential ES     =        -0.000938
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0750: real time      0.0750
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      1.3933: real time      1.3949


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1214: real time      0.1214
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4344: real time      0.4345

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1914378E-05  (-0.2568173E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.12031E-04    rms(broyden)= 0.11781E-04
  rms(prec ) = 0.19566E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542162
  -Hartree energ DENC   =       -27.44112721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253044
  PAW double counting   =        23.34808668      -23.39947573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155687
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243465 eV

  energy without entropy =       -6.77243465  energy(sigma->0) =       -6.77243465


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1647: real time      0.1648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2238981E-06  (-0.5394973E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542162
  -Hartree energ DENC   =       -27.44117159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253717
  PAW double counting   =        23.34819762      -23.39958706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151907
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243487 eV

  energy without entropy =       -6.77243487  energy(sigma->0) =       -6.77243487


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3780     alpha+bet : -0.0552

 val. band max:      -10.3057595348   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1649580988   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1408014360
 Fermi energy:       -10.2277543244

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1650      0.00000
      3       0.3794      0.00000
      4       0.9548      0.00000
      5       0.9639      0.00000
      6       1.3623      0.00000
      7       1.3675      0.00000
      8       1.3924      0.00000
      9       1.9027      0.00000
     10       2.2718      0.00000
     11       2.2820      0.00000
     12       2.6973      0.00000
     13       2.7202      0.00000
     14       2.7602      0.00000
     15       2.8557      0.00000
     16       2.8782      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008  -0.003  -0.002
 -4.036  -6.870  -0.016  -0.006  -0.005
 -0.008  -0.016  -0.322   0.006   0.005
 -0.003  -0.006   0.006  -0.337   0.002
 -0.002  -0.005   0.005   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.339   0.122   0.093
 -0.410   0.058  -0.048  -0.017  -0.013
  0.339  -0.048   0.040   0.014   0.011
  0.122  -0.017   0.014   0.005   0.004
  0.093  -0.013   0.011   0.004   0.003


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


    CHARGE:  cpu time      0.1496: real time      0.1496
    FORLOC:  cpu time      0.0106: real time      0.0106
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1228: real time      0.1228
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.53596    13.24950    -0.66811     4.35137     5.71568     1.56390
  Hartree     8.53516    10.26913     8.63695     0.50113     0.65826     0.18012
  E(xc)      -5.96478    -5.79571    -5.95486     0.05000     0.06568     0.01797
  Local     -16.36945   -26.82462   -16.98316    -3.05917    -4.01832    -1.09949
  n-local    -5.41571    -6.14393    -5.45848    -0.21541    -0.28294    -0.07738
  augment     0.27341     0.21871     0.27029    -0.01617    -0.02124    -0.00581
  Kinetic    20.43979    14.98190    20.11941    -1.61400    -2.12008    -0.58005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02780    -0.03528    -0.02823    -0.00224    -0.00297    -0.00074
  in kB      -0.04454    -0.05653    -0.04523    -0.00360    -0.00475    -0.00118
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.048       0.027      -0.001      -0.030      -0.008

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.511E+01 0.187E+02 0.671E+01   -.637E+01 -.233E+02 -.837E+01   0.126E+01 0.461E+01 0.166E+01   0.886E-06 0.346E-05 0.788E-06
   -.511E+01 -.187E+02 -.671E+01   0.637E+01 0.233E+02 0.837E+01   -.126E+01 -.461E+01 -.166E+01   0.774E-05 0.300E-04 0.158E-04
 -----------------------------------------------------------------------------------------------
   -.117E-04 -.458E-04 -.198E-04   0.000E+00 0.000E+00 0.000E+00   -.105E-05 -.481E-05 -.238E-05   0.862E-05 0.335E-04 0.166E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90649      4.65825      4.87718         0.000797      0.002872      0.000942
      5.09351      5.34175      5.12282        -0.000801     -0.002889     -0.000948
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000017     -0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243487 eV

  energy  without entropy=       -6.77243487  energy(sigma->0) =       -6.77243487
 d Force =-0.6910315E-06[-0.185E-05, 0.469E-06]  d Energy = 0.1494885E-05-0.219E-05
 d Force =-0.6163271E-05[ 0.415E-02,-0.416E-02]  d Ewald  =-0.6164865E-05 0.159E-08
 


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


    POTLOK:  cpu time      0.1551: real time      0.1552


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772435  see above
  kinetic energy EKIN   =         0.025370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.40 K)
  nose potential ES     =        -0.001136
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748152 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0783: real time      0.0783
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3609: real time      1.3626


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1244: real time      0.1244
    MIXING:  cpu time      0.1235: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4412: real time      0.4414

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5595739E-05  (-0.2779096E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.13579E-04    rms(broyden)= 0.13364E-04
  rms(prec ) = 0.48215E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542771
  -Hartree energ DENC   =       -27.44127362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255564
  PAW double counting   =        23.34894871      -23.40033926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143466
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242906 eV

  energy without entropy =       -6.77242906  energy(sigma->0) =       -6.77242906


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0613
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1707: real time      0.1708

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7220591E-06  (-0.6801535E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542771
  -Hartree energ DENC   =       -27.44131361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256104
  PAW double counting   =        23.34897659      -23.40036719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140074
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242978 eV

  energy without entropy =       -6.77242978  energy(sigma->0) =       -6.77242978


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3903     alpha+bet : -0.0552

 val. band max:      -10.3057003679   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1768443978   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1288559701
 Fermi energy:       -10.2277892668

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1768      0.00000
      3       0.3817      0.00000
      4       0.9488      0.00000
      5       0.9538      0.00000
      6       1.3293      0.00000
      7       1.3664      0.00000
      8       1.3837      0.00000
      9       1.8882      0.00000
     10       2.2645      0.00000
     11       2.2814      0.00000
     12       2.7040      0.00000
     13       2.7166      0.00000
     14       2.7419      0.00000
     15       2.8160      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
 -2.342  -4.036  -0.008  -0.003  -0.002
 -4.036  -6.870  -0.017  -0.006  -0.005
 -0.008  -0.017  -0.322   0.006   0.005
 -0.003  -0.006   0.006  -0.337   0.002
 -0.002  -0.005   0.005   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.342   0.115   0.093
 -0.410   0.058  -0.048  -0.016  -0.013
  0.342  -0.048   0.040   0.013   0.011
  0.115  -0.016   0.013   0.005   0.004
  0.093  -0.013   0.011   0.004   0.003


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


    CHARGE:  cpu time      0.1435: real time      0.1435
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1220: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.51929    13.47510    -0.91038     4.41239     5.40757     1.47947
  Hartree     8.53710    10.29556     8.60852     0.50816     0.62277     0.17039
  E(xc)      -5.96462    -5.79315    -5.95766     0.05070     0.06214     0.01700
  Local     -16.38123   -26.98412   -16.81183    -3.10206    -3.80170    -1.04012
  n-local    -5.41652    -6.15504    -5.44653    -0.21843    -0.26769    -0.07320
  augment     0.27334     0.21787     0.27116    -0.01640    -0.02009    -0.00549
  Kinetic    20.43359    14.89859    20.20878    -1.63664    -2.00577    -0.54873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02788    -0.03544    -0.02820    -0.00228    -0.00278    -0.00068
  in kB      -0.04467    -0.05678    -0.04518    -0.00365    -0.00445    -0.00109
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.049       0.028      -0.002      -0.028      -0.008

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.515E+01 0.188E+02 0.631E+01   -.642E+01 -.235E+02 -.786E+01   0.127E+01 0.464E+01 0.156E+01   0.128E-05 0.151E-04 -.385E-05
   -.515E+01 -.188E+02 -.631E+01   0.642E+01 0.235E+02 0.786E+01   -.127E+01 -.464E+01 -.156E+01   -.121E-04 -.556E-04 -.111E-04
 -----------------------------------------------------------------------------------------------
   0.130E-04 0.528E-04 0.200E-04   0.000E+00 0.000E+00 0.000E+00   0.111E-05 0.578E-05 0.244E-05   -.108E-04 -.405E-04 -.149E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90584      4.65584      4.88461         0.000784      0.002871      0.000800
      5.09416      5.34416      5.11539        -0.000781     -0.002853     -0.000793
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000018      0.000008


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242978 eV

  energy  without entropy=       -6.77242978  energy(sigma->0) =       -6.77242978
 d Force =-0.1885520E-05[-0.294E-05,-0.833E-06]  d Energy =-0.5097578E-05 0.321E-05
 d Force =-0.6083762E-05[ 0.418E-02,-0.419E-02]  d Ewald  =-0.6085339E-05 0.158E-08
 


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


    POTLOK:  cpu time      0.1573: real time      0.1573


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.025571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.73 K)
  nose potential ES     =        -0.001341
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 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      0.0763: real time      0.0763
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3653: real time      1.3672


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0778
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1213: real time      0.1214
    MIXING:  cpu time      0.1241: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      0.4469: real time      0.4471

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6220730E-05  (-0.3388247E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418903 magnetization 

 Broyden mixing:
  rms(total) = 0.21427E-04    rms(broyden)= 0.21284E-04
  rms(prec ) = 0.71812E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543367
  -Hartree energ DENC   =       -27.44124146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255450
  PAW double counting   =        23.34869677      -23.40008668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146606
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242283 eV

  energy without entropy =       -6.77242283  energy(sigma->0) =       -6.77242283


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1256: real time      0.1258
    MIXING:  cpu time      0.1244: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.4152: real time      0.4154

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1338737E-05  (-0.1391169E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.15481E-04    rms(broyden)= 0.15471E-04
  rms(prec ) = 0.61873E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8764
  0.8764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543367
  -Hartree energ DENC   =       -27.44114908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253956
  PAW double counting   =        23.34856156      -23.39995105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154527
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242417 eV

  energy without entropy =       -6.77242417  energy(sigma->0) =       -6.77242417


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




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1278: real time      0.1279
    MIXING:  cpu time      0.1244: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.4184: real time      0.4186

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2039949E-05  (-0.5701786E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.11077E-04    rms(broyden)= 0.11077E-04
  rms(prec ) = 0.48119E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1338
  0.9701  3.2974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543367
  -Hartree energ DENC   =       -27.44120308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254574
  PAW double counting   =        23.34873301      -23.40012287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149911
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242621 eV

  energy without entropy =       -6.77242621  energy(sigma->0) =       -6.77242621


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




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1272: real time      0.1272
    MIXING:  cpu time      0.1250: real time      0.1250
    --------------------------------------------
      LOOP:  cpu time      0.4257: real time      0.4258

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4490381E-05  (-0.9439685E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.95347E-05    rms(broyden)= 0.95344E-05
  rms(prec ) = 0.13733E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0679
  6.0665  1.0294  2.1079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543367
  -Hartree energ DENC   =       -27.44131849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255890
  PAW double counting   =        23.34905550      -23.40044611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140060
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243070 eV

  energy without entropy =       -6.77243070  energy(sigma->0) =       -6.77243070


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




--------------------------------------- Iteration     62(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1725: real time      0.1726

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2487967E-06  (-0.6879866E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418907 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543367
  -Hartree energ DENC   =       -27.44122247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254502
  PAW double counting   =        23.34875084      -23.40014070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148374
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243095 eV

  energy without entropy =       -6.77243095  energy(sigma->0) =       -6.77243095


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3763     alpha+bet : -0.0552

 val. band max:      -10.3057418722   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1638851876   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1418566845
 Fermi energy:       -10.2277608770

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1639      0.00000
      3       0.3799      0.00000
      4       0.9557      0.00000
      5       0.9614      0.00000
      6       1.3669      0.00000
      7       1.3709      0.00000
      8       1.3895      0.00000
      9       1.9110      0.00000
     10       2.2768      0.00000
     11       2.2846      0.00000
     12       2.7034      0.00000
     13       2.7223      0.00000
     14       2.7551      0.00000
     15       2.8581      0.00000
     16       2.8741      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008  -0.003  -0.002
 -4.036  -6.870  -0.017  -0.005  -0.005
 -0.008  -0.017  -0.322   0.005   0.005
 -0.003  -0.005   0.005  -0.337   0.001
 -0.002  -0.005   0.005   0.001  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.344   0.107   0.094
 -0.410   0.058  -0.049  -0.015  -0.013
  0.344  -0.049   0.041   0.013   0.011
  0.107  -0.015   0.013   0.004   0.003
  0.094  -0.013   0.011   0.003   0.003


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


    CHARGE:  cpu time      0.1548: real time      0.1548
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1114: real time      0.1115
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1255: real time      0.1256
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.50351    13.68885    -1.13991     4.47018     5.08872     1.39211
  Hartree     8.53896    10.32064     8.58160     0.51481     0.58605     0.16033
  E(xc)      -5.96442    -5.79069    -5.96026     0.05137     0.05847     0.01600
  Local     -16.39240   -27.13530   -16.64952    -3.14269    -3.57755    -0.97871
  n-local    -5.41730    -6.16557    -5.43522    -0.22129    -0.25191    -0.06888
  augment     0.27327     0.21708     0.27197    -0.01661    -0.01891    -0.00517
  Kinetic    20.42779    14.81969    20.29356    -1.65807    -1.88751    -0.51633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02787    -0.03554    -0.02805    -0.00231    -0.00263    -0.00064
  in kB      -0.04465    -0.05694    -0.04494    -0.00370    -0.00422    -0.00103
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.050       0.030      -0.002      -0.027      -0.007

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.518E+01 0.189E+02 0.590E+01   -.646E+01 -.236E+02 -.735E+01   0.128E+01 0.467E+01 0.146E+01   0.102E-05 0.368E-05 -.507E-06
   -.518E+01 -.189E+02 -.590E+01   0.646E+01 0.236E+02 0.735E+01   -.128E+01 -.467E+01 -.146E+01   -.177E-06 -.177E-06 0.103E-05
 -----------------------------------------------------------------------------------------------
   -.420E-07 0.236E-06 0.116E-05   0.000E+00 0.000E+00 0.000E+00   -.749E-07 -.195E-06 0.307E-06   0.840E-06 0.350E-05 0.524E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90523      4.65358      4.89212         0.000776      0.002867      0.000730
      5.09477      5.34642      5.10788        -0.000776     -0.002864     -0.000728
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243095 eV

  energy  without entropy=       -6.77243095  energy(sigma->0) =       -6.77243095
 d Force =-0.2450892E-05[-0.296E-05,-0.194E-05]  d Energy = 0.1175074E-05-0.363E-05
 d Force =-0.5957637E-05[ 0.421E-02,-0.423E-02]  d Ewald  =-0.5959185E-05 0.155E-08
 


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


    POTLOK:  cpu time      0.1558: real time      0.1558


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.025777
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.13 K)
  nose potential ES     =        -0.001552
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0779: real time      0.0779
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      2.6459: real time      2.6483


--------------------------------------- Ionic step       63  -------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0783
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1278: real time      0.1278
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4440: real time      0.4442

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1565844E-04  (-0.6235310E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.28056E-04    rms(broyden)= 0.27972E-04
  rms(prec ) = 0.10023E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543945
  -Hartree energ DENC   =       -27.44113311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254674
  PAW double counting   =        23.34812311      -23.39951236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156530
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77241505 eV

  energy without entropy =       -6.77241505  energy(sigma->0) =       -6.77241505


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1346: real time      0.1346
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4221: real time      0.4222

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2277825E-05  (-0.2042006E-07)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.20091E-04    rms(broyden)= 0.20085E-04
  rms(prec ) = 0.86600E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1456
  1.1456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543945
  -Hartree energ DENC   =       -27.44124745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256166
  PAW double counting   =        23.34832998      -23.39971994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146746
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77241732 eV

  energy without entropy =       -6.77241732  energy(sigma->0) =       -6.77241732


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




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0661: real time      0.0665
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1312: real time      0.1312
    MIXING:  cpu time      0.1243: real time      0.1243
    --------------------------------------------
      LOOP:  cpu time      0.4347: real time      0.4351

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5124169E-05  (-0.2440096E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.13283E-04    rms(broyden)= 0.13282E-04
  rms(prec ) = 0.58395E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2372
  1.0397  5.4346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543945
  -Hartree energ DENC   =       -27.44122793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255399
  PAW double counting   =        23.34824977      -23.39963984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148431
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242245 eV

  energy without entropy =       -6.77242245  energy(sigma->0) =       -6.77242245


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




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1247: real time      0.1247
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4134: real time      0.4136

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6257635E-05  (-0.1626124E-07)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.48210E-05    rms(broyden)= 0.48209E-05
  rms(prec ) = 0.10099E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6504
  7.8406  1.0251  2.0853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543945
  -Hartree energ DENC   =       -27.44117877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254074
  PAW double counting   =        23.34814418      -23.39953427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152647
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242870 eV

  energy without entropy =       -6.77242870  energy(sigma->0) =       -6.77242870


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




--------------------------------------- Iteration     63(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1798: real time      0.1798

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3359450E-06  (-0.3107914E-09)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418907 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543945
  -Hartree energ DENC   =       -27.44119297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254214
  PAW double counting   =        23.34824853      -23.39963851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151411
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242904 eV

  energy without entropy =       -6.77242904  energy(sigma->0) =       -6.77242904


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3764     alpha+bet : -0.0552

 val. band max:      -10.3057570526   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1647180916   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1410389611
 Fermi energy:       -10.2277193278

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1647      0.00000
      3       0.3809      0.00000
      4       0.9521      0.00000
      5       0.9589      0.00000
      6       1.3433      0.00000
      7       1.3866      0.00000
      8       1.3979      0.00000
      9       1.9216      0.00000
     10       2.2767      0.00000
     11       2.2873      0.00000
     12       2.7105      0.00000
     13       2.7205      0.00000
     14       2.7490      0.00000
     15       2.8431      0.00000
     16       2.8837      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008  -0.002  -0.002
 -4.036  -6.870  -0.017  -0.005  -0.005
 -0.008  -0.017  -0.322   0.005   0.005
 -0.002  -0.005   0.005  -0.337   0.001
 -0.002  -0.005   0.005   0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.346   0.100   0.095
 -0.410   0.058  -0.049  -0.014  -0.013
  0.346  -0.049   0.041   0.012   0.011
  0.100  -0.014   0.012   0.003   0.003
  0.095  -0.013   0.011   0.003   0.003


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


    CHARGE:  cpu time      0.1488: real time      0.1489
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1256: real time      0.1256
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48866    13.89024    -1.35614     4.52459     4.75955     1.30194
  Hartree     8.54070    10.34427     8.55624     0.52108     0.54814     0.14995
  E(xc)      -5.96425    -5.78838    -5.96273     0.05199     0.05469     0.01496
  Local     -16.40290   -27.27771   -16.49661    -3.18095    -3.34613    -0.91531
  n-local    -5.41803    -6.17550    -5.42457    -0.22399    -0.23562    -0.06441
  augment     0.27322     0.21634     0.27273    -0.01681    -0.01768    -0.00484
  Kinetic    20.42231    14.74534    20.37339    -1.67827    -1.76541    -0.48288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02787    -0.03565    -0.02794    -0.00235    -0.00246    -0.00059
  in kB      -0.04466    -0.05712    -0.04476    -0.00377    -0.00394    -0.00095
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.051       0.032      -0.002      -0.025      -0.007

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.521E+01 0.191E+02 0.548E+01   -.650E+01 -.238E+02 -.683E+01   0.129E+01 0.470E+01 0.135E+01   -.132E-06 -.287E-06 0.112E-05
   -.521E+01 -.191E+02 -.548E+01   0.650E+01 0.238E+02 0.683E+01   -.129E+01 -.470E+01 -.135E+01   0.119E-05 0.365E-05 0.928E-07
 -----------------------------------------------------------------------------------------------
   -.799E-06 -.307E-05 -.133E-05   0.000E+00 0.000E+00 0.000E+00   -.103E-06 -.304E-06 -.319E-06   0.105E-05 0.336E-05 0.121E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90466      4.65146      4.89971         0.000767      0.002867      0.000746
      5.09534      5.34854      5.10029        -0.000767     -0.002867     -0.000747
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242904 eV

  energy  without entropy=       -6.77242904  energy(sigma->0) =       -6.77242904
 d Force =-0.1823584E-05[-0.169E-05,-0.196E-05]  d Energy =-0.1911660E-05 0.881E-07
 d Force =-0.5785284E-05[ 0.425E-02,-0.426E-02]  d Ewald  =-0.5786795E-05 0.151E-08
 


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


    POTLOK:  cpu time      0.1562: real time      0.1562


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772429  see above
  kinetic energy EKIN   =         0.025987
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.57 K)
  nose potential ES     =        -0.001763
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0761: real time      0.0761
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      2.6554: real time      2.6580


--------------------------------------- Ionic step       64  -------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1246: real time      0.1247
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4378: real time      0.4379

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3098697E-05  (-0.2787496E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418901 magnetization 

 Broyden mixing:
  rms(total) = 0.19238E-04    rms(broyden)= 0.19069E-04
  rms(prec ) = 0.40536E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544502
  -Hartree energ DENC   =       -27.44122841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255019
  PAW double counting   =        23.34756678      -23.39895721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148840
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242561 eV

  energy without entropy =       -6.77242561  energy(sigma->0) =       -6.77242561


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1658: real time      0.1659

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6068294E-06  (-0.1703628E-07)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418901 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544502
  -Hartree energ DENC   =       -27.44111546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253257
  PAW double counting   =        23.34728345      -23.39867318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158505
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242621 eV

  energy without entropy =       -6.77242621  energy(sigma->0) =       -6.77242621


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3904     alpha+bet : -0.0552

 val. band max:      -10.3057925226   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1769203422   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1288721804
 Fermi energy:       -10.2278621358

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1769      0.00000
      3       0.3813      0.00000
      4       0.9454      0.00000
      5       0.9556      0.00000
      6       1.3210      0.00000
      7       1.3691      0.00000
      8       1.3878      0.00000
      9       1.8929      0.00000
     10       2.2719      0.00000
     11       2.2781      0.00000
     12       2.7022      0.00000
     13       2.7141      0.00000
     14       2.7462      0.00000
     15       2.8079      0.00000
     16       2.8655      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008  -0.002  -0.002
 -4.036  -6.870  -0.017  -0.004  -0.005
 -0.008  -0.017  -0.321   0.005   0.005
 -0.002  -0.004   0.005  -0.338   0.001
 -0.002  -0.005   0.005   0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.348   0.092   0.095
 -0.410   0.058  -0.049  -0.013  -0.013
  0.348  -0.049   0.042   0.011   0.011
  0.092  -0.013   0.011   0.003   0.003
  0.095  -0.013   0.011   0.003   0.003


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


    CHARGE:  cpu time      0.1549: real time      0.1549
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1150: real time      0.1150
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1251: real time      0.1251
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.47478    14.07874    -1.55852     4.57549     4.42054     1.20910
  Hartree     8.54234    10.36638     8.53252     0.52694     0.50909     0.13926
  E(xc)      -5.96408    -5.78622    -5.96504     0.05258     0.05080     0.01389
  Local     -16.41272   -27.41101   -16.35351    -3.21674    -3.10780    -0.85004
  n-local    -5.41872    -6.18479    -5.41459    -0.22651    -0.21884    -0.05982
  augment     0.27317     0.21565     0.27348    -0.01700    -0.01643    -0.00449
  Kinetic    20.41720    14.67579    20.44810    -1.69715    -1.63966    -0.44845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02786    -0.03572    -0.02782    -0.00239    -0.00229    -0.00054
  in kB      -0.04463    -0.05722    -0.04457    -0.00382    -0.00367    -0.00087
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.052       0.034      -0.002      -0.024      -0.006

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.524E+01 0.192E+02 0.506E+01   -.653E+01 -.239E+02 -.631E+01   0.129E+01 0.473E+01 0.125E+01   -.636E-05 -.148E-04 -.527E-05
   -.524E+01 -.192E+02 -.506E+01   0.653E+01 0.239E+02 0.631E+01   -.129E+01 -.473E+01 -.125E+01   0.549E-05 0.978E-05 0.187E-05
 -----------------------------------------------------------------------------------------------
   0.228E-05 0.569E-05 0.470E-05   0.000E+00 0.000E+00 0.000E+00   0.232E-06 0.369E-06 0.140E-05   -.870E-06 -.498E-05 -.339E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90413      4.64949      4.90738         0.000759      0.002873      0.000785
      5.09587      5.35051      5.09262        -0.000757     -0.002872     -0.000783
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242621 eV

  energy  without entropy=       -6.77242621  energy(sigma->0) =       -6.77242621
 d Force =-0.3845908E-06[-0.101E-06,-0.668E-06]  d Energy =-0.2827813E-05 0.244E-05
 d Force =-0.5566614E-05[ 0.428E-02,-0.430E-02]  d Ewald  =-0.5568070E-05 0.146E-08
 


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


    POTLOK:  cpu time      0.1569: real time      0.1569


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772426  see above
  kinetic energy EKIN   =         0.026198
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.01 K)
  nose potential ES     =        -0.001973
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 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      0.0831: real time      0.0832
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      1.3828: real time      1.3846


--------------------------------------- Ionic step       65  -------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0770
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1266: real time      0.1267
    MIXING:  cpu time      0.1241: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      0.4430: real time      0.4432

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5347234E-05  (-0.1843281E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.22492E-04    rms(broyden)= 0.22310E-04
  rms(prec ) = 0.78808E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545032
  -Hartree energ DENC   =       -27.44104901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252795
  PAW double counting   =        23.34592930      -23.39731890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61164635
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242026 eV

  energy without entropy =       -6.77242026  energy(sigma->0) =       -6.77242026


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1305: real time      0.1305
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4323: real time      0.4324

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1580569E-05  (-0.2152483E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.17577E-04    rms(broyden)= 0.17565E-04
  rms(prec ) = 0.68443E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1742
  2.1742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545032
  -Hartree energ DENC   =       -27.44113338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253876
  PAW double counting   =        23.34606213      -23.39745205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157405
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242184 eV

  energy without entropy =       -6.77242184  energy(sigma->0) =       -6.77242184


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




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1273: real time      0.1273
    MIXING:  cpu time      0.1239: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4317: real time      0.4317

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5924415E-05  (-0.5355830E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.10427E-04    rms(broyden)= 0.10425E-04
  rms(prec ) = 0.27742E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2103
  1.2150  3.2056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545032
  -Hartree energ DENC   =       -27.44131551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255879
  PAW double counting   =        23.34621093      -23.39760144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141728
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242776 eV

  energy without entropy =       -6.77242776  energy(sigma->0) =       -6.77242776


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




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0568
    SETDIJ:  cpu time      0.0663: real time      0.0669
     EDDAV:  cpu time      0.0426: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1229: real time      0.1230
    MIXING:  cpu time      0.1228: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4113: real time      0.4122

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1409050E-05  (-0.2284054E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.77310E-05    rms(broyden)= 0.77308E-05
  rms(prec ) = 0.13179E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5590
  7.2033  1.0365  2.4372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545032
  -Hartree energ DENC   =       -27.44130434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255565
  PAW double counting   =        23.34614867      -23.39753894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142696
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242917 eV

  energy without entropy =       -6.77242917  energy(sigma->0) =       -6.77242917


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




--------------------------------------- Iteration     65(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1719: real time      0.1720

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3357658E-06  (-0.8042882E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418907 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545032
  -Hartree energ DENC   =       -27.44121985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254361
  PAW double counting   =        23.34605183      -23.39744167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150018
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242951 eV

  energy without entropy =       -6.77242951  energy(sigma->0) =       -6.77242951


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3770     alpha+bet : -0.0552

 val. band max:      -10.3057500914   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1644135126   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1413365788
 Fermi energy:       -10.2277771005

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1644      0.00000
      3       0.3805      0.00000
      4       0.9554      0.00000
      5       0.9602      0.00000
      6       1.3661      0.00000
      7       1.3694      0.00000
      8       1.3897      0.00000
      9       1.9099      0.00000
     10       2.2753      0.00000
     11       2.2835      0.00000
     12       2.7038      0.00000
     13       2.7216      0.00000
     14       2.7546      0.00000
     15       2.8567      0.00000
     16       2.8728      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008  -0.002  -0.002
 -4.036  -6.870  -0.017  -0.004  -0.005
 -0.008  -0.017  -0.321   0.004   0.005
 -0.002  -0.004   0.004  -0.338   0.001
 -0.002  -0.005   0.005   0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.350   0.084   0.096
 -0.410   0.058  -0.049  -0.012  -0.014
  0.350  -0.049   0.042   0.010   0.012
  0.084  -0.012   0.010   0.002   0.003
  0.096  -0.014   0.012   0.003   0.003


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


    CHARGE:  cpu time      0.1476: real time      0.1480
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1130: real time      0.1131
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1241: real time      0.1242
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.46190    14.25384    -1.74650     4.62275     4.07219     1.11373
  Hartree     8.54384    10.38691     8.51047     0.53238     0.46898     0.12827
  E(xc)      -5.96394    -5.78423    -5.96720     0.05312     0.04679     0.01280
  Local     -16.42183   -27.53483   -16.22058    -3.24996    -2.86290    -0.78299
  n-local    -5.41935    -6.19342    -5.40532    -0.22885    -0.20159    -0.05510
  augment     0.27312     0.21502     0.27418    -0.01718    -0.01514    -0.00414
  Kinetic    20.41243    14.61114    20.51749    -1.71467    -1.51046    -0.41307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02789    -0.03582    -0.02772    -0.00240    -0.00213    -0.00050
  in kB      -0.04468    -0.05738    -0.04441    -0.00385    -0.00342    -0.00080
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.053       0.035      -0.003      -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
 -----------------------------------------------------------------------------------------------
   0.527E+01 0.193E+02 0.464E+01   -.657E+01 -.240E+02 -.578E+01   0.130E+01 0.475E+01 0.115E+01   -.918E-06 -.329E-05 -.299E-05
   -.527E+01 -.193E+02 -.464E+01   0.657E+01 0.240E+02 0.578E+01   -.130E+01 -.475E+01 -.115E+01   -.554E-06 -.144E-05 0.148E-05
 -----------------------------------------------------------------------------------------------
   0.130E-05 0.431E-05 0.121E-05   0.000E+00 0.000E+00 0.000E+00   0.189E-06 0.496E-06 0.191E-06   -.147E-05 -.473E-05 -.151E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90364      4.64767      4.91512         0.000751      0.002871      0.000796
      5.09636      5.35233      5.08488        -0.000751     -0.002871     -0.000796
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242951 eV

  energy  without entropy=       -6.77242951  energy(sigma->0) =       -6.77242951
 d Force = 0.1032235E-05[ 0.113E-05, 0.936E-06]  d Energy = 0.3295736E-05-0.226E-05
 d Force =-0.5302151E-05[ 0.432E-02,-0.433E-02]  d Ewald  =-0.5303543E-05 0.139E-08
 


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


    POTLOK:  cpu time      0.1534: real time      0.1534


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.026406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.43 K)
  nose potential ES     =        -0.002176
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748152 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      0.0741: real time      0.0742
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      2.6450: real time      2.6483


--------------------------------------- Ionic step       66  -------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1229: real time      0.1229
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4432: real time      0.4433

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8243427E-05  (-0.3942185E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.19903E-04    rms(broyden)= 0.19783E-04
  rms(prec ) = 0.78331E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545532
  -Hartree energ DENC   =       -27.44142735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258341
  PAW double counting   =        23.34489693      -23.39628784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61132782
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242093 eV

  energy without entropy =       -6.77242093  energy(sigma->0) =       -6.77242093


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1179: real time      0.1179
    MIXING:  cpu time      0.1212: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4057: real time      0.4059

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1958464E-05  (-0.2104208E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.18863E-04    rms(broyden)= 0.18855E-04
  rms(prec ) = 0.69422E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4231
  0.4231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545532
  -Hartree energ DENC   =       -27.44143781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258377
  PAW double counting   =        23.34494172      -23.39633262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61131969
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242289 eV

  energy without entropy =       -6.77242289  energy(sigma->0) =       -6.77242289


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




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1178: real time      0.1178
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4201: real time      0.4203

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3883600E-05  (-0.1404491E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.11097E-04    rms(broyden)= 0.11097E-04
  rms(prec ) = 0.46603E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5578
  0.8425  4.2730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545532
  -Hartree energ DENC   =       -27.44123207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255073
  PAW double counting   =        23.34461060      -23.39600045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149734
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242677 eV

  energy without entropy =       -6.77242677  energy(sigma->0) =       -6.77242677


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




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0578: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1266: real time      0.1267
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4296: real time      0.4298

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4412957E-05  (-0.6833552E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.15604E-04    rms(broyden)= 0.15604E-04
  rms(prec ) = 0.22849E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3934
  6.7854  1.0148  2.3801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545532
  -Hartree energ DENC   =       -27.44096311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30250857
  PAW double counting   =        23.34426497      -23.39565366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61172970
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243118 eV

  energy without entropy =       -6.77243118  energy(sigma->0) =       -6.77243118


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




--------------------------------------- Iteration     66(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1726: real time      0.1727

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4815938E-06  (-0.1091003E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545532
  -Hartree energ DENC   =       -27.44127789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255418
  PAW double counting   =        23.34490280      -23.39629361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145889
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243167 eV

  energy without entropy =       -6.77243167  energy(sigma->0) =       -6.77243167


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3762     alpha+bet : -0.0552

 val. band max:      -10.3057294446   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1647292034   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1410002413
 Fermi energy:       -10.2276937051

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1647      0.00000
      3       0.3809      0.00000
      4       0.9522      0.00000
      5       0.9587      0.00000
      6       1.3439      0.00000
      7       1.3863      0.00000
      8       1.3983      0.00000
      9       1.9219      0.00000
     10       2.2770      0.00000
     11       2.2869      0.00000
     12       2.7109      0.00000
     13       2.7194      0.00000
     14       2.7500      0.00000
     15       2.8447      0.00000
     16       2.8834      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008  -0.002  -0.002
 -4.036  -6.870  -0.017  -0.004  -0.005
 -0.008  -0.017  -0.321   0.004   0.005
 -0.002  -0.004   0.004  -0.338   0.001
 -0.002  -0.005   0.005   0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.351   0.077   0.096
 -0.410   0.058  -0.050  -0.011  -0.014
  0.351  -0.050   0.043   0.009   0.012
  0.077  -0.011   0.009   0.002   0.003
  0.096  -0.014   0.012   0.003   0.003


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


    CHARGE:  cpu time      0.1433: real time      0.1434
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1251: real time      0.1251
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.45006    14.41504    -1.91953     4.66622     3.71509     1.01598
  Hartree     8.54522    10.40581     8.49016     0.53739     0.42785     0.11701
  E(xc)      -5.96382    -5.78240    -5.96919     0.05362     0.04269     0.01167
  Local     -16.43020   -27.64881   -16.09820    -3.28052    -2.61184    -0.71427
  n-local    -5.41994    -6.20136    -5.39679    -0.23100    -0.18392    -0.05026
  augment     0.27309     0.21445     0.27486    -0.01734    -0.01382    -0.00378
  Kinetic    20.40804    14.55160    20.58135    -1.73080    -1.37800    -0.37682
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02792    -0.03592    -0.02760    -0.00243    -0.00194    -0.00045
  in kB      -0.04474    -0.05755    -0.04422    -0.00389    -0.00312    -0.00073
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.054       0.037      -0.003      -0.020      -0.005

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.529E+01 0.194E+02 0.421E+01   -.660E+01 -.241E+02 -.525E+01   0.131E+01 0.477E+01 0.104E+01   0.629E-05 0.231E-04 0.696E-05
   -.529E+01 -.194E+02 -.421E+01   0.660E+01 0.241E+02 0.525E+01   -.131E+01 -.477E+01 -.104E+01   -.356E-05 -.134E-04 -.426E-05
 -----------------------------------------------------------------------------------------------
   -.255E-05 -.102E-04 -.244E-05   0.000E+00 0.000E+00 0.000E+00   -.252E-06 -.119E-05 -.356E-06   0.273E-05 0.972E-05 0.269E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90320      4.64600      4.92293         0.000742      0.002872      0.000776
      5.09680      5.35400      5.07707        -0.000742     -0.002874     -0.000776
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000002     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243167 eV

  energy  without entropy=       -6.77243167  energy(sigma->0) =       -6.77243167
 d Force = 0.2021070E-05[ 0.186E-05, 0.218E-05]  d Energy = 0.2157422E-05-0.136E-06
 d Force =-0.4992809E-05[ 0.435E-02,-0.436E-02]  d Ewald  =-0.4994130E-05 0.132E-08
 


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


    POTLOK:  cpu time      0.1566: real time      0.1566


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772432  see above
  kinetic energy EKIN   =         0.026607
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.77 K)
  nose potential ES     =        -0.002370
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0759: real time      0.0759
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      2.6252: real time      2.6273


--------------------------------------- Ionic step       67  -------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1281: real time      0.1281
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4416: real time      0.4418

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6728208E-06  (-0.3052749E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.17779E-04    rms(broyden)= 0.17574E-04
  rms(prec ) = 0.35596E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546002
  -Hartree energ DENC   =       -27.44119842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254726
  PAW double counting   =        23.34332795      -23.39471858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153518
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243051 eV

  energy without entropy =       -6.77243051  energy(sigma->0) =       -6.77243051


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8456847E-06  (-0.1455171E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546002
  -Hartree energ DENC   =       -27.44110712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253235
  PAW double counting   =        23.34311063      -23.39450061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61161306
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243136 eV

  energy without entropy =       -6.77243136  energy(sigma->0) =       -6.77243136


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3896     alpha+bet : -0.0552

 val. band max:      -10.3058065301   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1762969716   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1295095584
 Fermi energy:       -10.2278348358

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1763      0.00000
      3       0.3807      0.00000
      4       0.9441      0.00000
      5       0.9570      0.00000
      6       1.3101      0.00000
      7       1.3731      0.00000
      8       1.3981      0.00000
      9       1.8980      0.00000
     10       2.2732      0.00000
     11       2.2776      0.00000
     12       2.6957      0.00000
     13       2.7169      0.00000
     14       2.7514      0.00000
     15       2.8038      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
 -2.342  -4.036  -0.009  -0.002  -0.002
 -4.036  -6.870  -0.017  -0.003  -0.005
 -0.009  -0.017  -0.321   0.003   0.005
 -0.002  -0.003   0.003  -0.338   0.001
 -0.002  -0.005   0.005   0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.353   0.069   0.096
 -0.410   0.058  -0.050  -0.010  -0.014
  0.353  -0.050   0.043   0.008   0.012
  0.069  -0.010   0.008   0.002   0.002
  0.096  -0.014   0.012   0.002   0.003


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


    CHARGE:  cpu time      0.1408: real time      0.1411
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1213: real time      0.1213
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.43930    14.56185    -2.07710     4.70577     3.34987     0.91602
  Hartree     8.54650    10.42305     8.47170     0.54195     0.38579     0.10550
  E(xc)      -5.96367    -5.78069    -5.97097     0.05407     0.03850     0.01053
  Local     -16.43782   -27.75266   -15.98680    -3.30833    -2.35508    -0.64399
  n-local    -5.42048    -6.20860    -5.38903    -0.23296    -0.16584    -0.04531
  augment     0.27306     0.21392     0.27547    -0.01749    -0.01246    -0.00341
  Kinetic    20.40411    14.49744    20.63957    -1.74549    -1.24252    -0.33974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02786    -0.03595    -0.02741    -0.00247    -0.00175    -0.00041
  in kB      -0.04463    -0.05761    -0.04391    -0.00396    -0.00280    -0.00065
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.055       0.038      -0.003      -0.019      -0.005

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.531E+01 0.194E+02 0.378E+01   -.662E+01 -.242E+02 -.472E+01   0.131E+01 0.480E+01 0.934E+00   -.732E-05 -.191E-04 0.528E-06
   -.531E+01 -.194E+02 -.378E+01   0.662E+01 0.242E+02 0.472E+01   -.131E+01 -.480E+01 -.934E+00   0.655E-05 0.166E-04 0.785E-06
 -----------------------------------------------------------------------------------------------
   0.166E-06 0.186E-05 -.204E-06   0.000E+00 0.000E+00 0.000E+00   -.174E-06 0.332E-06 -.704E-07   -.768E-06 -.247E-05 0.131E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90279      4.64449      4.93080         0.000746      0.002928      0.000676
      5.09721      5.35551      5.06920        -0.000747     -0.002928     -0.000675
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243136 eV

  energy  without entropy=       -6.77243136  energy(sigma->0) =       -6.77243136
 d Force = 0.2044713E-05[ 0.117E-05, 0.292E-05]  d Energy =-0.3087298E-06 0.235E-05
 d Force =-0.4704028E-05[ 0.439E-02,-0.440E-02]  d Ewald  =-0.4705280E-05 0.125E-08
 


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


    POTLOK:  cpu time      0.1551: real time      0.1551


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.026797
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.97 K)
  nose potential ES     =        -0.002552
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0755: real time      0.0755
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3542: real time      1.3560


--------------------------------------- Ionic step       68  -------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0746
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1315: real time      0.1315
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4495: real time      0.4496

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3151950E-05  (-0.1202399E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.21326E-04    rms(broyden)= 0.21127E-04
  rms(prec ) = 0.59987E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546426
  -Hartree energ DENC   =       -27.44094042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251275
  PAW double counting   =        23.34133606      -23.39272512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61176131
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242736 eV

  energy without entropy =       -6.77242736  energy(sigma->0) =       -6.77242736


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0570
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1287: real time      0.1287
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4157: real time      0.4159

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1592412E-05  (-0.8541104E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.17308E-04    rms(broyden)= 0.17295E-04
  rms(prec ) = 0.51311E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9403
  2.9403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546426
  -Hartree energ DENC   =       -27.44102254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252271
  PAW double counting   =        23.34147446      -23.39286394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61169033
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242895 eV

  energy without entropy =       -6.77242895  energy(sigma->0) =       -6.77242895


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




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1231: real time      0.1231
    MIXING:  cpu time      0.1221: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4255: real time      0.4256

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5046651E-05  (-0.6444264E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.17102E-04    rms(broyden)= 0.17101E-04
  rms(prec ) = 0.24394E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8895
  0.7277  3.0513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546426
  -Hartree energ DENC   =       -27.44145409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257789
  PAW double counting   =        23.34207730      -23.39346896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61131684
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243400 eV

  energy without entropy =       -6.77243400  energy(sigma->0) =       -6.77243400


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




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0426: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1648: real time      0.1649

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1112873E-06  (-0.6950174E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546426
  -Hartree energ DENC   =       -27.44141542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257205
  PAW double counting   =        23.34198388      -23.39337521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61135009
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243411 eV

  energy without entropy =       -6.77243411  energy(sigma->0) =       -6.77243411


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3799     alpha+bet : -0.0552

 val. band max:      -10.3056750441   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1672985045   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1383765396
 Fermi energy:       -10.2276898101

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1673      0.00000
      3       0.3818      0.00000
      4       0.9544      0.00000
      5       0.9562      0.00000
      6       1.3440      0.00000
      7       1.3774      0.00000
      8       1.3936      0.00000
      9       1.9023      0.00000
     10       2.2752      0.00000
     11       2.2935      0.00000
     12       2.7102      0.00000
     13       2.7191      0.00000
     14       2.7492      0.00000
     15       2.8341      0.00000
     16       2.8749      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009  -0.001  -0.002
 -4.036  -6.870  -0.017  -0.003  -0.005
 -0.009  -0.017  -0.321   0.003   0.005
 -0.001  -0.003   0.003  -0.338   0.001
 -0.002  -0.005   0.005   0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.354   0.061   0.097
 -0.410   0.058  -0.050  -0.009  -0.014
  0.354  -0.050   0.043   0.007   0.012
  0.061  -0.009   0.007   0.001   0.002
  0.097  -0.014   0.012   0.002   0.003


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


    CHARGE:  cpu time      0.1410: real time      0.1410
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1126: real time      0.1127
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1219: real time      0.1219
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.42964    14.69380    -2.21869     4.74128     2.97722     0.81405
  Hartree     8.54761    10.43848     8.45507     0.54603     0.34287     0.09376
  E(xc)      -5.96361    -5.77923    -5.97263     0.05448     0.03421     0.00935
  Local     -16.44463   -27.84590   -15.88665    -3.33329    -2.09309    -0.57231
  n-local    -5.42094    -6.21508    -5.38203    -0.23472    -0.14739    -0.04027
  augment     0.27302     0.21344     0.27600    -0.01762    -0.01106    -0.00302
  Kinetic    20.40046    14.44868    20.69173    -1.75864    -1.10430    -0.30192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02798    -0.03607    -0.02746    -0.00247    -0.00154    -0.00035
  in kB      -0.04484    -0.05779    -0.04399    -0.00395    -0.00247    -0.00056
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.055       0.040      -0.003      -0.017      -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
 -----------------------------------------------------------------------------------------------
   0.533E+01 0.195E+02 0.335E+01   -.665E+01 -.243E+02 -.418E+01   0.132E+01 0.481E+01 0.826E+00   0.148E-04 0.569E-04 0.764E-05
   -.533E+01 -.195E+02 -.335E+01   0.665E+01 0.243E+02 0.418E+01   -.132E+01 -.481E+01 -.826E+00   -.115E-04 -.459E-04 -.713E-05
 -----------------------------------------------------------------------------------------------
   -.408E-05 -.139E-04 -.105E-05   0.000E+00 0.000E+00 0.000E+00   -.530E-06 -.165E-05 0.243E-06   0.333E-05 0.110E-04 0.508E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90243      4.64314      4.93873         0.000733      0.002898      0.000493
      5.09757      5.35686      5.06127        -0.000734     -0.002902     -0.000494
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000005     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243411 eV

  energy  without entropy=       -6.77243411  energy(sigma->0) =       -6.77243411
 d Force = 0.8439105E-06[-0.553E-06, 0.224E-05]  d Energy = 0.2752715E-05-0.191E-05
 d Force =-0.4246568E-05[ 0.442E-02,-0.442E-02]  d Ewald  =-0.4237957E-05-0.861E-08
 


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


    POTLOK:  cpu time      0.1572: real time      0.1573


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772434  see above
  kinetic energy EKIN   =         0.026971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.99 K)
  nose potential ES     =        -0.002719
  nose kinetic   EPS    =         0.000029
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748152 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0772: real time      0.0772
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      2.2085: real time      2.2105


--------------------------------------- Ionic step       69  -------------------------------------------




--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1254: real time      0.1254
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4464: real time      0.4465

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1060450E-04  (-0.2020550E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.23873E-04    rms(broyden)= 0.23768E-04
  rms(prec ) = 0.66060E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546809
  -Hartree energ DENC   =       -27.44133490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256171
  PAW double counting   =        23.33984883      -23.39123761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141593
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242339 eV

  energy without entropy =       -6.77242339  energy(sigma->0) =       -6.77242339


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1215: real time      0.1215
    MIXING:  cpu time      0.1220: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4146: real time      0.4148

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2444797E-05  (-0.2073754E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.16983E-04    rms(broyden)= 0.16975E-04
  rms(prec ) = 0.53912E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7391
  1.7391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546809
  -Hartree energ DENC   =       -27.44137184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256651
  PAW double counting   =        23.34004663      -23.39143612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138553
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242584 eV

  energy without entropy =       -6.77242584  energy(sigma->0) =       -6.77242584


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




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1227: real time      0.1227
    MIXING:  cpu time      0.1202: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4222: real time      0.4223

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5856093E-05  (-0.5479503E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.71462E-05    rms(broyden)= 0.71454E-05
  rms(prec ) = 0.23767E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6074
  1.1118  4.1030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546809
  -Hartree energ DENC   =       -27.44130166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255519
  PAW double counting   =        23.34018999      -23.39158043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144929
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243170 eV

  energy without entropy =       -6.77243170  energy(sigma->0) =       -6.77243170


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




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1253: real time      0.1255
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4130: real time      0.4132

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2380374E-05  (-0.4068955E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.40266E-05    rms(broyden)= 0.40266E-05
  rms(prec ) = 0.74739E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0270
  5.7801  1.0098  2.2912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546809
  -Hartree energ DENC   =       -27.44123442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254629
  PAW double counting   =        23.34021899      -23.39160966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150980
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243408 eV

  energy without entropy =       -6.77243408  energy(sigma->0) =       -6.77243408


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




--------------------------------------- Iteration     69(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1790: real time      0.1792

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1294704E-06  (-0.7993961E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546809
  -Hartree energ DENC   =       -27.44121377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254346
  PAW double counting   =        23.34014785      -23.39153802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152824
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243421 eV

  energy without entropy =       -6.77243421  energy(sigma->0) =       -6.77243421


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3756     alpha+bet : -0.0552

 val. band max:      -10.3057641192   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1641612447   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1416028745
 Fermi energy:       -10.2277728707

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1642      0.00000
      3       0.3809      0.00000
      4       0.9544      0.00000
      5       0.9574      0.00000
      6       1.3590      0.00000
      7       1.3829      0.00000
      8       1.3881      0.00000
      9       1.9247      0.00000
     10       2.2731      0.00000
     11       2.2852      0.00000
     12       2.7130      0.00000
     13       2.7193      0.00000
     14       2.7480      0.00000
     15       2.8589      0.00000
     16       2.8759      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009  -0.001  -0.002
 -4.036  -6.870  -0.017  -0.003  -0.005
 -0.009  -0.017  -0.321   0.003   0.005
 -0.001  -0.003   0.003  -0.338   0.001
 -0.002  -0.005   0.005   0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.355   0.053   0.097
 -0.410   0.058  -0.050  -0.007  -0.014
  0.355  -0.050   0.044   0.006   0.012
  0.053  -0.007   0.006   0.001   0.002
  0.097  -0.014   0.012   0.002   0.003


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


    CHARGE:  cpu time      0.1445: real time      0.1445
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1227: real time      0.1227
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.42113    14.81044    -2.34384     4.77263     2.59792     0.71029
  Hartree     8.54863    10.45219     8.44041     0.54964     0.29919     0.08181
  E(xc)      -5.96348    -5.77786    -5.97403     0.05484     0.02985     0.00816
  Local     -16.45066   -27.92843   -15.79816    -3.35533    -1.82643    -0.49935
  n-local    -5.42137    -6.22085    -5.37587    -0.23627    -0.12862    -0.03513
  augment     0.27299     0.21302     0.27646    -0.01773    -0.00964    -0.00263
  Kinetic    20.39739    14.40567    20.73801    -1.77028    -0.96362    -0.26344
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02790    -0.03608    -0.02727    -0.00250    -0.00135    -0.00030
  in kB      -0.04469    -0.05781    -0.04369    -0.00400    -0.00216    -0.00049
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.056       0.041      -0.003      -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
 -----------------------------------------------------------------------------------------------
   0.535E+01 0.196E+02 0.291E+01   -.667E+01 -.244E+02 -.363E+01   0.132E+01 0.483E+01 0.719E+00   -.887E-06 -.422E-05 0.138E-06
   -.535E+01 -.196E+02 -.291E+01   0.667E+01 0.244E+02 0.363E+01   -.132E+01 -.483E+01 -.719E+00   0.255E-06 0.149E-05 -.332E-06
 -----------------------------------------------------------------------------------------------
   0.633E-06 0.224E-05 0.521E-06   0.000E+00 0.000E+00 0.000E+00   0.973E-07 0.272E-06 0.569E-07   -.632E-06 -.273E-05 -.195E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90211      4.64195      4.94672         0.000736      0.002941      0.000369
      5.09789      5.35805      5.05328        -0.000735     -0.002941     -0.000369
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243421 eV

  energy  without entropy=       -6.77243421  energy(sigma->0) =       -6.77243421
 d Force =-0.5425117E-06[-0.158E-05, 0.499E-06]  d Energy = 0.9494961E-07-0.637E-06
 d Force =-0.3813749E-05[ 0.444E-02,-0.445E-02]  d Ewald  =-0.3824686E-05 0.109E-07
 


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


    POTLOK:  cpu time      0.1551: real time      0.1551


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772434  see above
  kinetic energy EKIN   =         0.027125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.77 K)
  nose potential ES     =        -0.002867
  nose kinetic   EPS    =         0.000022
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748153 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
    WAVPRE:  cpu time      0.0769: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      2.6287: real time      2.6310


--------------------------------------- Ionic step       70  -------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0761
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1270: real time      0.1270
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4391: real time      0.4392

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5075561E-05  (-0.1734382E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.15803E-04    rms(broyden)= 0.15566E-04
  rms(prec ) = 0.33914E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547143
  -Hartree energ DENC   =       -27.44127205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256041
  PAW double counting   =        23.33914046      -23.39053202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148366
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242900 eV

  energy without entropy =       -6.77242900  energy(sigma->0) =       -6.77242900


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1648: real time      0.1649

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9707361E-06  (-0.5381292E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547143
  -Hartree energ DENC   =       -27.44122989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255227
  PAW double counting   =        23.33896158      -23.39035255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151924
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242997 eV

  energy without entropy =       -6.77242997  energy(sigma->0) =       -6.77242997


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3875     alpha+bet : -0.0552

 val. band max:      -10.3057596180   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1748514398   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1309081782
 Fermi energy:       -10.2277748673

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1749      0.00000
      3       0.3794      0.00000
      4       0.9468      0.00000
      5       0.9575      0.00000
      6       1.3107      0.00000
      7       1.3743      0.00000
      8       1.4042      0.00000
      9       1.9038      0.00000
     10       2.2704      0.00000
     11       2.2792      0.00000
     12       2.6916      0.00000
     13       2.7194      0.00000
     14       2.7554      0.00000
     15       2.8098      0.00000
     16       2.8748      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009  -0.001  -0.002
 -4.036  -6.870  -0.017  -0.002  -0.005
 -0.009  -0.017  -0.321   0.002   0.005
 -0.001  -0.002   0.002  -0.338   0.001
 -0.002  -0.005   0.005   0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.356   0.045   0.097
 -0.410   0.058  -0.050  -0.006  -0.014
  0.356  -0.050   0.044   0.006   0.012
  0.045  -0.006   0.006   0.001   0.002
  0.097  -0.014   0.012   0.002   0.003


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


    CHARGE:  cpu time      0.1475: real time      0.1476
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1141: real time      0.1142
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1204: real time      0.1204
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.41379    14.91137    -2.45211     4.79972     2.21276     0.60493
  Hartree     8.54948    10.46403     8.42771     0.55277     0.25483     0.06967
  E(xc)      -5.96340    -5.77672    -5.97528     0.05515     0.02543     0.00695
  Local     -16.45585   -27.99980   -15.72159    -3.37438    -1.55565    -0.42529
  n-local    -5.42173    -6.22582    -5.37053    -0.23762    -0.10955    -0.02992
  augment     0.27296     0.21266     0.27683    -0.01783    -0.00821    -0.00224
  Kinetic    20.39466    14.36838    20.77799    -1.78033    -0.82074    -0.22436
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02793    -0.03615    -0.02724    -0.00252    -0.00113    -0.00025
  in kB      -0.04475    -0.05792    -0.04364    -0.00403    -0.00181    -0.00040
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.057       0.042      -0.004      -0.013      -0.003

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.537E+01 0.196E+02 0.247E+01   -.669E+01 -.245E+02 -.308E+01   0.132E+01 0.484E+01 0.610E+00   0.311E-05 0.126E-04 0.815E-05
   -.537E+01 -.196E+02 -.247E+01   0.669E+01 0.245E+02 0.308E+01   -.132E+01 -.484E+01 -.610E+00   0.591E-07 -.540E-05 -.714E-05
 -----------------------------------------------------------------------------------------------
   -.302E-05 -.988E-05 -.332E-05   0.000E+00 0.000E+00 0.000E+00   -.482E-06 -.857E-06 -.916E-06   0.317E-05 0.721E-05 0.102E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90184      4.64092      4.95474         0.000714      0.002890      0.000291
      5.09816      5.35908      5.04526        -0.000714     -0.002894     -0.000295
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000004     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242997 eV

  energy  without entropy=       -6.77242997  energy(sigma->0) =       -6.77242997
 d Force =-0.1077956E-05[-0.163E-05,-0.521E-06]  d Energy =-0.4234295E-05 0.316E-05
 d Force =-0.3345627E-05[ 0.447E-02,-0.447E-02]  d Ewald  =-0.3346524E-05 0.897E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1558


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.027258
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.31 K)
  nose potential ES     =        -0.002993
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 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      0.0768: real time      0.0768
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3605: real time      1.3623


--------------------------------------- Ionic step       71  -------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1279: real time      0.1279
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4407: real time      0.4408

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5366922E-06  (-0.9738364E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.10066E-04    rms(broyden)= 0.96027E-05
  rms(prec ) = 0.22761E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547428
  -Hartree energ DENC   =       -27.44098123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251311
  PAW double counting   =        23.33698983      -23.38837851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61173345
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242954 eV

  energy without entropy =       -6.77242954  energy(sigma->0) =       -6.77242954


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0572: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1796: real time      0.1798

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6225759E-06  (-0.8038295E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418907 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547428
  -Hartree energ DENC   =       -27.44101373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251700
  PAW double counting   =        23.33711663      -23.38850570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61170507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243016 eV

  energy without entropy =       -6.77243016  energy(sigma->0) =       -6.77243016


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3849     alpha+bet : -0.0552

 val. band max:      -10.3058525329   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722426470   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1336098858
 Fermi energy:       -10.2279055705

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3059      2.00000
      2      -0.1722      0.00000
      3       0.3801      0.00000
      4       0.9486      0.00000
      5       0.9583      0.00000
      6       1.3170      0.00000
      7       1.3764      0.00000
      8       1.4041      0.00000
      9       1.9047      0.00000
     10       2.2755      0.00000
     11       2.2812      0.00000
     12       2.6968      0.00000
     13       2.7202      0.00000
     14       2.7550      0.00000
     15       2.8141      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
 -2.342  -4.036  -0.009  -0.001  -0.002
 -4.036  -6.870  -0.017  -0.002  -0.005
 -0.009  -0.017  -0.320   0.002   0.005
 -0.001  -0.002   0.002  -0.339   0.001
 -0.002  -0.005   0.005   0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.357   0.037   0.098
 -0.410   0.058  -0.050  -0.005  -0.014
  0.357  -0.050   0.044   0.005   0.012
  0.037  -0.005   0.005   0.000   0.001
  0.098  -0.014   0.012   0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1476: real time      0.1476
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0197
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1239: real time      0.1240
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.40765    14.99626    -2.54313     4.82244     1.82260     0.49823
  Hartree     8.55023    10.47401     8.41706     0.55538     0.20990     0.05738
  E(xc)      -5.96329    -5.77571    -5.97628     0.05542     0.02094     0.00572
  Local     -16.46022   -28.05988   -15.65724    -3.39036    -1.28135    -0.35027
  n-local    -5.42205    -6.23002    -5.36605    -0.23874    -0.09023    -0.02464
  augment     0.27294     0.21235     0.27714    -0.01791    -0.00677    -0.00185
  Kinetic    20.39247    14.33712    20.81167    -1.78877    -0.67603    -0.18479
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02783    -0.03613    -0.02709    -0.00254    -0.00094    -0.00021
  in kB      -0.04459    -0.05788    -0.04340    -0.00408    -0.00151    -0.00034
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.057       0.043      -0.004      -0.011      -0.003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.538E+01 0.197E+02 0.203E+01   -.671E+01 -.245E+02 -.253E+01   0.133E+01 0.485E+01 0.502E+00   -.172E-04 -.595E-04 -.265E-05
   -.538E+01 -.197E+02 -.203E+01   0.671E+01 0.245E+02 0.253E+01   -.133E+01 -.485E+01 -.502E+00   0.130E-04 0.451E-04 0.628E-06
 -----------------------------------------------------------------------------------------------
   0.527E-05 0.190E-04 0.309E-05   0.000E+00 0.000E+00 0.000E+00   0.563E-06 0.215E-05 0.299E-06   -.420E-05 -.144E-04 -.202E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90161      4.64005      4.96281         0.000723      0.002937      0.000280
      5.09839      5.35995      5.03719        -0.000722     -0.002930     -0.000279
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000007      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243016 eV

  energy  without entropy=       -6.77243016  energy(sigma->0) =       -6.77243016
 d Force =-0.7347197E-06[-0.882E-06,-0.588E-06]  d Energy = 0.1885320E-06-0.923E-06
 d Force =-0.2845875E-05[ 0.449E-02,-0.449E-02]  d Ewald  =-0.2846640E-05 0.765E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1559: real time      0.1560


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.027366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.57 K)
  nose potential ES     =        -0.003097
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748151 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0764: real time      0.0764
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3784: real time      1.3801


--------------------------------------- Ionic step       72  -------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0759
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0577: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1298: real time      0.1298
    MIXING:  cpu time      0.1219: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4512: real time      0.4515

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2226261E-06  (-0.7059991E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.24025E-04    rms(broyden)= 0.23873E-04
  rms(prec ) = 0.37114E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547660
  -Hartree energ DENC   =       -27.44090530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30250168
  PAW double counting   =        23.33591265      -23.38730142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61179996
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242931 eV

  energy without entropy =       -6.77242931  energy(sigma->0) =       -6.77242931


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1640: real time      0.1641

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6874916E-06  (-0.3622876E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547660
  -Hartree energ DENC   =       -27.44106412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252428
  PAW double counting   =        23.33620995      -23.38759963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61166351
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243000 eV

  energy without entropy =       -6.77243000  energy(sigma->0) =       -6.77243000


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3866     alpha+bet : -0.0552

 val. band max:      -10.3058317560   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1736187832   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1322129728
 Fermi energy:       -10.2278973524

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1736      0.00000
      3       0.3801      0.00000
      4       0.9481      0.00000
      5       0.9580      0.00000
      6       1.3133      0.00000
      7       1.3748      0.00000
      8       1.4033      0.00000
      9       1.8994      0.00000
     10       2.2769      0.00000
     11       2.2805      0.00000
     12       2.6953      0.00000
     13       2.7198      0.00000
     14       2.7553      0.00000
     15       2.8081      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
 -2.342  -4.036  -0.009  -0.001  -0.002
 -4.036  -6.870  -0.017  -0.001  -0.005
 -0.009  -0.017  -0.320   0.001   0.005
 -0.001  -0.001   0.001  -0.339   0.000
 -0.002  -0.005   0.005   0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.358   0.029   0.098
 -0.410   0.058  -0.051  -0.004  -0.014
  0.358  -0.051   0.044   0.004   0.012
  0.029  -0.004   0.004   0.000   0.001
  0.098  -0.014   0.012   0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1481: real time      0.1481
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.40273    15.06479    -2.61659     4.84072     1.42832     0.39042
  Hartree     8.55080    10.48204     8.40844     0.55749     0.16449     0.04497
  E(xc)      -5.96325    -5.77493    -5.97713     0.05563     0.01642     0.00449
  Local     -16.46369   -28.10834   -15.60529    -3.40322    -1.00416    -0.27448
  n-local    -5.42229    -6.23340    -5.36243    -0.23965    -0.07071    -0.01931
  augment     0.27292     0.21210     0.27741    -0.01798    -0.00531    -0.00145
  Kinetic    20.39065    14.31181    20.83878    -1.79555    -0.52979    -0.14480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02784    -0.03617    -0.02706    -0.00256    -0.00075    -0.00017
  in kB      -0.04460    -0.05796    -0.04335    -0.00410    -0.00120    -0.00027
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.057       0.044      -0.004      -0.009      -0.002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.539E+01 0.197E+02 0.159E+01   -.672E+01 -.246E+02 -.198E+01   0.133E+01 0.486E+01 0.392E+00   -.125E-04 -.403E-04 0.136E-06
   -.539E+01 -.197E+02 -.159E+01   0.672E+01 0.246E+02 0.198E+01   -.133E+01 -.486E+01 -.392E+00   0.111E-04 0.364E-04 -.187E-05
 -----------------------------------------------------------------------------------------------
   0.218E-05 0.512E-05 0.145E-05   0.000E+00 0.000E+00 0.000E+00   0.441E-06 0.556E-06 0.465E-06   -.139E-05 -.392E-05 -.174E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90143      4.63936      4.97091         0.000723      0.002950      0.000293
      5.09857      5.36064      5.02909        -0.000722     -0.002949     -0.000293
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243000 eV

  energy  without entropy=       -6.77243000  energy(sigma->0) =       -6.77243000
 d Force = 0.2876224E-06[ 0.390E-06, 0.186E-06]  d Energy =-0.1577104E-06 0.445E-06
 d Force =-0.2319416E-05[ 0.450E-02,-0.451E-02]  d Ewald  =-0.2320044E-05 0.628E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1552


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.027450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.54 K)
  nose potential ES     =        -0.003176
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748151 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
    WAVPRE:  cpu time      0.0755: real time      0.0755
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3733: real time      1.3750


--------------------------------------- Ionic step       73  -------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1299: real time      0.1299
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4529: real time      0.4530

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3417411E-05  (-0.5023176E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.30116E-04    rms(broyden)= 0.29974E-04
  rms(prec ) = 0.39119E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547837
  -Hartree energ DENC   =       -27.44157409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30259522
  PAW double counting   =        23.33624589      -23.38763875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61122580
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243273 eV

  energy without entropy =       -6.77243273  energy(sigma->0) =       -6.77243273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0673: real time      0.0673
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1659

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9927842E-07  (-0.2748511E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547837
  -Hartree energ DENC   =       -27.44138639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256754
  PAW double counting   =        23.33581298      -23.38720438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138738
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243283 eV

  energy without entropy =       -6.77243283  energy(sigma->0) =       -6.77243283


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3774     alpha+bet : -0.0552

 val. band max:      -10.3056936892   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1649884602   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1407052290
 Fermi energy:       -10.2276870995

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1650      0.00000
      3       0.3823      0.00000
      4       0.9552      0.00000
      5       0.9565      0.00000
      6       1.3484      0.00000
      7       1.3808      0.00000
      8       1.3944      0.00000
      9       1.9061      0.00000
     10       2.2762      0.00000
     11       2.2958      0.00000
     12       2.7123      0.00000
     13       2.7196      0.00000
     14       2.7501      0.00000
     15       2.8405      0.00000
     16       2.8785      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009  -0.001  -0.002
 -4.036  -6.870  -0.017  -0.001  -0.005
 -0.009  -0.017  -0.320   0.001   0.005
 -0.001  -0.001   0.001  -0.339   0.000
 -0.002  -0.005   0.005   0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.358   0.021   0.098
 -0.410   0.058  -0.051  -0.003  -0.014
  0.358  -0.051   0.044   0.003   0.012
  0.021  -0.003   0.003   0.000   0.001
  0.098  -0.014   0.012   0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1480: real time      0.1481
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1141: real time      0.1142
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1201: real time      0.1202
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.39904    15.11674    -2.67223     4.85450     1.03084     0.28175
  Hartree     8.55120    10.48808     8.40188     0.55907     0.11872     0.03245
  E(xc)      -5.96325    -5.77439    -5.97781     0.05579     0.01185     0.00324
  Local     -16.46628   -28.14498   -15.56593    -3.41288    -0.72472    -0.19808
  n-local    -5.42245    -6.23593    -5.35966    -0.24033    -0.05104    -0.01393
  augment     0.27290     0.21191     0.27763    -0.01803    -0.00384    -0.00105
  Kinetic    20.38916    14.29256    20.85916    -1.80064    -0.38236    -0.10450
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02801    -0.03625    -0.02721    -0.00252    -0.00055    -0.00012
  in kB      -0.04488    -0.05807    -0.04360    -0.00404    -0.00089    -0.00020
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.058       0.044      -0.004      -0.007      -0.002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.540E+01 0.197E+02 0.115E+01   -.673E+01 -.246E+02 -.143E+01   0.133E+01 0.487E+01 0.283E+00   0.142E-04 0.524E-04 0.347E-05
   -.540E+01 -.197E+02 -.115E+01   0.673E+01 0.246E+02 0.143E+01   -.133E+01 -.487E+01 -.283E+00   -.100E-04 -.408E-04 -.230E-05
 -----------------------------------------------------------------------------------------------
   -.496E-05 -.164E-04 -.598E-06   0.000E+00 0.000E+00 0.000E+00   -.729E-06 -.169E-05 -.699E-08   0.421E-05 0.116E-04 0.117E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90129      4.63883      4.97904         0.000692      0.002862      0.000274
      5.09871      5.36117      5.02096        -0.000694     -0.002868     -0.000274
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000006      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243283 eV

  energy  without entropy=       -6.77243283  energy(sigma->0) =       -6.77243283
 d Force = 0.1359692E-05[ 0.125E-05, 0.147E-05]  d Energy = 0.2829197E-05-0.147E-05
 d Force =-0.1770870E-05[ 0.452E-02,-0.452E-02]  d Ewald  =-0.1771347E-05 0.477E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1565: real time      0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772433  see above
  kinetic energy EKIN   =         0.027507
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.21 K)
  nose potential ES     =        -0.003228
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748152 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0747: real time      0.0749
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3745: real time      1.3764


--------------------------------------- Ionic step       74  -------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0743
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1257: real time      0.1257
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4441: real time      0.4442

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1131352E-05  (-0.4799219E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.12398E-04    rms(broyden)= 0.12061E-04
  rms(prec ) = 0.30203E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547959
  -Hartree energ DENC   =       -27.44127561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255017
  PAW double counting   =        23.33469227      -23.38608171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148273
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243160 eV

  energy without entropy =       -6.77243160  energy(sigma->0) =       -6.77243160


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1716: real time      0.1717

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8000589E-06  (-0.1214875E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547959
  -Hartree energ DENC   =       -27.44130247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255402
  PAW double counting   =        23.33481903      -23.38620890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146009
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243240 eV

  energy without entropy =       -6.77243240  energy(sigma->0) =       -6.77243240


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3848     alpha+bet : -0.0552

 val. band max:      -10.3057300471   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705087293   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1352213178
 Fermi energy:       -10.2277413786

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1705      0.00000
      3       0.3833      0.00000
      4       0.9514      0.00000
      5       0.9546      0.00000
      6       1.3478      0.00000
      7       1.3585      0.00000
      8       1.3939      0.00000
      9       1.9020      0.00000
     10       2.2611      0.00000
     11       2.2669      0.00000
     12       2.6981      0.00000
     13       2.7155      0.00000
     14       2.7538      0.00000
     15       2.8402      0.00000
     16       2.8755      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009  -0.000  -0.002
 -4.036  -6.870  -0.017  -0.001  -0.005
 -0.009  -0.017  -0.320   0.001   0.005
 -0.000  -0.001   0.001  -0.339   0.000
 -0.002  -0.005   0.005   0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.359   0.013   0.098
 -0.410   0.058  -0.051  -0.002  -0.014
  0.359  -0.051   0.044   0.002   0.012
  0.013  -0.002   0.002   0.000   0.000
  0.098  -0.014   0.012   0.000   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1496: real time      0.1497
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1140: real time      0.1141
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1191: real time      0.1192
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.39659    15.15193    -2.70986     4.86374     0.63109     0.17248
  Hartree     8.55150    10.49223     8.39750     0.56013     0.07269     0.01987
  E(xc)      -5.96321    -5.77397    -5.97823     0.05589     0.00725     0.00198
  Local     -16.46802   -28.16991   -15.53933    -3.41938    -0.44369    -0.12126
  n-local    -5.42258    -6.23768    -5.35781    -0.24079    -0.03124    -0.00853
  augment     0.27290     0.21178     0.27780    -0.01807    -0.00236    -0.00064
  Kinetic    20.38833    14.27963    20.87311    -1.80406    -0.23411    -0.06398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02792    -0.03623    -0.02709    -0.00254    -0.00036    -0.00008
  in kB      -0.04474    -0.05805    -0.04340    -0.00407    -0.00058    -0.00013
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.058       0.045      -0.004      -0.004      -0.001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.540E+01 0.198E+02 0.701E+00   -.673E+01 -.246E+02 -.874E+00   0.133E+01 0.488E+01 0.173E+00   0.221E-05 0.690E-05 -.298E-05
   -.540E+01 -.198E+02 -.701E+00   0.673E+01 0.246E+02 0.874E+00   -.133E+01 -.488E+01 -.173E+00   -.343E-05 -.107E-04 0.316E-05
 -----------------------------------------------------------------------------------------------
   0.112E-05 0.649E-05 0.688E-06   0.000E+00 0.000E+00 0.000E+00   -.674E-07 0.600E-06 0.248E-06   -.122E-05 -.382E-05 0.172E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90120      4.63848      4.98718         0.000721      0.002976      0.000207
      5.09880      5.36152      5.01282        -0.000721     -0.002973     -0.000206
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243240 eV

  energy  without entropy=       -6.77243240  energy(sigma->0) =       -6.77243240
 d Force = 0.1706923E-05[ 0.111E-05, 0.230E-05]  d Energy =-0.4305718E-06 0.214E-05
 d Force =-0.1205592E-05[ 0.452E-02,-0.453E-02]  d Ewald  =-0.1215807E-05 0.102E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1541: real time      0.1541


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772432  see above
  kinetic energy EKIN   =         0.027536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.54 K)
  nose potential ES     =        -0.003253
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
    WAVPRE:  cpu time      0.0757: real time      0.0757
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3713: real time      1.3730


--------------------------------------- Ionic step       75  -------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0746
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1280: real time      0.1280
    MIXING:  cpu time      0.1205: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4470: real time      0.4473

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2587384E-05  (-0.4735519E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.89404E-05    rms(broyden)= 0.84798E-05
  rms(prec ) = 0.20678E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548022
  -Hartree energ DENC   =       -27.44122205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254136
  PAW double counting   =        23.33444338      -23.38583341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153012
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243419 eV

  energy without entropy =       -6.77243419  energy(sigma->0) =       -6.77243419


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0427: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1648: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5264356E-06  (-0.4138546E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548022
  -Hartree energ DENC   =       -27.44124656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254531
  PAW double counting   =        23.33450341      -23.38589363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150988
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243471 eV

  energy without entropy =       -6.77243471  energy(sigma->0) =       -6.77243471


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3835     alpha+bet : -0.0552

 val. band max:      -10.3057549423   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1695369978   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1362179445
 Fermi energy:       -10.2277614595

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1695      0.00000
      3       0.3826      0.00000
      4       0.9522      0.00000
      5       0.9547      0.00000
      6       1.3504      0.00000
      7       1.3613      0.00000
      8       1.3922      0.00000
      9       1.9084      0.00000
     10       2.2641      0.00000
     11       2.2656      0.00000
     12       2.7021      0.00000
     13       2.7164      0.00000
     14       2.7506      0.00000
     15       2.8412      0.00000
     16       2.8762      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009  -0.000  -0.002
 -4.036  -6.870  -0.017  -0.000  -0.005
 -0.009  -0.017  -0.320   0.000   0.005
 -0.000  -0.000   0.000  -0.339   0.000
 -0.002  -0.005   0.005   0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.359   0.005   0.098
 -0.410   0.058  -0.051  -0.001  -0.014
  0.359  -0.051   0.044   0.001   0.012
  0.005  -0.001   0.001   0.000   0.000
  0.098  -0.014   0.012   0.000   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1418: real time      0.1418
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1218: real time      0.1218
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.39540    15.17025    -2.72936     4.86839     0.23005     0.06287
  Hartree     8.55165    10.49439     8.39521     0.56067     0.02650     0.00724
  E(xc)      -5.96319    -5.77375    -5.97844     0.05594     0.00264     0.00072
  Local     -16.46886   -28.18287   -15.52554    -3.42265    -0.16173    -0.04420
  n-local    -5.42264    -6.23859    -5.35686    -0.24102    -0.01139    -0.00311
  augment     0.27290     0.21171     0.27788    -0.01809    -0.00086    -0.00023
  Kinetic    20.38790    14.27287    20.88033    -1.80579    -0.08534    -0.02332
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02791    -0.03625    -0.02703    -0.00255    -0.00014    -0.00003
  in kB      -0.04471    -0.05808    -0.04331    -0.00409    -0.00022    -0.00005
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.058       0.045      -0.004      -0.002      -0.001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.540E+01 0.198E+02 0.255E+00   -.674E+01 -.246E+02 -.318E+00   0.133E+01 0.488E+01 0.630E-01   0.742E-06 0.134E-05 -.340E-05
   -.540E+01 -.198E+02 -.255E+00   0.674E+01 0.246E+02 0.318E+00   -.133E+01 -.488E+01 -.630E-01   -.488E-06 0.235E-05 0.244E-05
 -----------------------------------------------------------------------------------------------
   -.168E-05 -.474E-05 0.210E-06   0.000E+00 0.000E+00 0.000E+00   -.124E-06 -.605E-06 0.372E-07   0.255E-06 0.370E-05 -.966E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90115      4.63829      4.99533         0.000734      0.003026      0.000087
      5.09885      5.36171      5.00467        -0.000736     -0.003027     -0.000088
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243471 eV

  energy  without entropy=       -6.77243471  energy(sigma->0) =       -6.77243471
 d Force = 0.1220489E-05[ 0.241E-06, 0.220E-05]  d Energy = 0.2313761E-05-0.109E-05
 d Force =-0.6294905E-06[ 0.453E-02,-0.453E-02]  d Ewald  =-0.6296578E-06 0.167E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1577: real time      0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772435  see above
  kinetic energy EKIN   =         0.027534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.52 K)
  nose potential ES     =        -0.003251
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748151 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0743: real time      0.0744
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3631: real time      1.3647


--------------------------------------- Ionic step       76  -------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1262: real time      0.1265
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4402: real time      0.4406

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9425704E-06  (-0.3789953E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.72430E-05    rms(broyden)= 0.66833E-05
  rms(prec ) = 0.16157E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548026
  -Hartree energ DENC   =       -27.44123490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254892
  PAW double counting   =        23.33468029      -23.38607095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152519
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243513 eV

  energy without entropy =       -6.77243513  energy(sigma->0) =       -6.77243513


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1728: real time      0.1729

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2748517E-06  (-0.1091170E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548026
  -Hartree energ DENC   =       -27.44123850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254871
  PAW double counting   =        23.33464642      -23.38603699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152173
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243540 eV

  energy without entropy =       -6.77243540  energy(sigma->0) =       -6.77243540


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3797     alpha+bet : -0.0552

 val. band max:      -10.3057608642   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1679611154   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1377997488
 Fermi energy:       -10.2277434230

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1680      0.00000
      3       0.3797      0.00000
      4       0.9535      0.00000
      5       0.9578      0.00000
      6       1.3353      0.00000
      7       1.3821      0.00000
      8       1.3992      0.00000
      9       1.9122      0.00000
     10       2.2774      0.00000
     11       2.2829      0.00000
     12       2.7013      0.00000
     13       2.7212      0.00000
     14       2.7548      0.00000
     15       2.8373      0.00000
     16       2.8803      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009   0.000  -0.002
 -4.036  -6.870  -0.017   0.000  -0.005
 -0.009  -0.017  -0.320  -0.000   0.005
  0.000   0.000  -0.000  -0.339  -0.000
 -0.002  -0.005   0.005  -0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.359  -0.003   0.098
 -0.410   0.058  -0.051   0.000  -0.014
  0.359  -0.051   0.044  -0.000   0.012
 -0.003   0.000  -0.000   0.000  -0.000
  0.098  -0.014   0.012  -0.000   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1456: real time      0.1457
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1121
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1242: real time      0.1242
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.39547    15.17164    -2.73069     4.86845    -0.17131    -0.04681
  Hartree     8.55164    10.49455     8.39504     0.56068    -0.01973    -0.00539
  E(xc)      -5.96319    -5.77374    -5.97846     0.05595    -0.00197    -0.00054
  Local     -16.46881   -28.18386   -15.52459    -3.42270     0.12044     0.03291
  n-local    -5.42264    -6.23865    -5.35679    -0.24102     0.00848     0.00232
  augment     0.27290     0.21170     0.27789    -0.01809     0.00064     0.00017
  Kinetic    20.38791    14.27232    20.88084    -1.80583     0.06355     0.01736
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02793    -0.03628    -0.02702    -0.00256     0.00010     0.00002
  in kB      -0.04474    -0.05813    -0.04329    -0.00411     0.00016     0.00003
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.058       0.045      -0.004       0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.540E+01 0.198E+02 -.190E+00   -.674E+01 -.246E+02 0.237E+00   0.133E+01 0.488E+01 -.469E-01   -.708E-07 -.128E-05 0.241E-05
   -.540E+01 -.198E+02 0.190E+00   0.674E+01 0.246E+02 -.237E+00   -.133E+01 -.488E+01 0.469E-01   -.163E-05 -.616E-05 -.127E-05
 -----------------------------------------------------------------------------------------------
   0.248E-05 0.101E-04 -.363E-06   0.000E+00 0.000E+00 0.000E+00   0.214E-06 0.119E-05 -.110E-06   -.171E-05 -.744E-05 0.114E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90116      4.63828      5.00348         0.000730      0.003011     -0.000053
      5.09884      5.36172      4.99652        -0.000729     -0.003007      0.000053
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243540 eV

  energy  without entropy=       -6.77243540  energy(sigma->0) =       -6.77243540
 d Force = 0.1999826E-06[-0.944E-06, 0.134E-05]  d Energy = 0.6909864E-06-0.491E-06
 d Force =-0.4779988E-07[ 0.453E-02,-0.453E-02]  d Ewald  =-0.4781138E-07 0.115E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1595: real time      0.1597


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772435  see above
  kinetic energy EKIN   =         0.027502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.14 K)
  nose potential ES     =        -0.003220
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748151 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      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3723: real time      1.3743


--------------------------------------- Ionic step       77  -------------------------------------------




--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0766
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1262: real time      0.1263
    MIXING:  cpu time      0.1226: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4426: real time      0.4428

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3364428E-05  (-0.3531715E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.10271E-04    rms(broyden)= 0.98814E-05
  rms(prec ) = 0.30008E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547973
  -Hartree energ DENC   =       -27.44111641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253514
  PAW double counting   =        23.33471371      -23.38610360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61162677
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243177 eV

  energy without entropy =       -6.77243177  energy(sigma->0) =       -6.77243177


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8251899E-06  (-0.3191172E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547973
  -Hartree energ DENC   =       -27.44112709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253526
  PAW double counting   =        23.33473515      -23.38612512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61161695
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243259 eV

  energy without entropy =       -6.77243259  energy(sigma->0) =       -6.77243259


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3857     alpha+bet : -0.0552

 val. band max:      -10.3058084751   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1734599691   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1323485061
 Fermi energy:       -10.2278154867

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1735      0.00000
      3       0.3779      0.00000
      4       0.9527      0.00000
      5       0.9573      0.00000
      6       1.3176      0.00000
      7       1.3754      0.00000
      8       1.4021      0.00000
      9       1.9018      0.00000
     10       2.2745      0.00000
     11       2.2789      0.00000
     12       2.6900      0.00000
     13       2.7215      0.00000
     14       2.7588      0.00000
     15       2.8178      0.00000
     16       2.8761      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009   0.000  -0.002
 -4.036  -6.870  -0.017   0.001  -0.005
 -0.009  -0.017  -0.320  -0.001   0.005
  0.000   0.001  -0.001  -0.339  -0.000
 -0.002  -0.005   0.005  -0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.359  -0.012   0.098
 -0.410   0.058  -0.051   0.002  -0.014
  0.359  -0.051   0.044  -0.001   0.012
 -0.012   0.002  -0.001   0.000  -0.000
  0.098  -0.014   0.012  -0.000   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1496: real time      0.1496
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1232: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.39680    15.15615    -2.71388     4.86394    -0.57200    -0.15630
  Hartree     8.55149    10.49275     8.39702     0.56016    -0.06588    -0.01800
  E(xc)      -5.96319    -5.77390    -5.97825     0.05589    -0.00657    -0.00180
  Local     -16.46789   -28.17293   -15.53648    -3.41953     0.40214     0.10988
  n-local    -5.42258    -6.23790    -5.35762    -0.24080     0.02832     0.00773
  augment     0.27290     0.21177     0.27782    -0.01807     0.00214     0.00058
  Kinetic    20.38843    14.27806    20.87467    -1.80416     0.21218     0.05797
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02788    -0.03625    -0.02698    -0.00257     0.00033     0.00007
  in kB      -0.04467    -0.05808    -0.04322    -0.00411     0.00052     0.00012
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.058       0.045      -0.004       0.002       0.001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.540E+01 0.198E+02 -.635E+00   -.673E+01 -.246E+02 0.792E+00   0.133E+01 0.488E+01 -.157E+00   -.576E-05 -.228E-04 0.514E-05
   -.540E+01 -.198E+02 0.635E+00   0.673E+01 0.246E+02 -.792E+00   -.133E+01 -.488E+01 0.157E+00   0.951E-05 0.324E-04 -.449E-05
 -----------------------------------------------------------------------------------------------
   -.481E-05 -.137E-04 -.276E-06   0.000E+00 0.000E+00 0.000E+00   -.801E-06 -.138E-05 -.187E-06   0.375E-05 0.952E-05 0.654E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90121      4.63843      5.01162         0.000722      0.002987     -0.000177
      5.09879      5.36157      4.98838        -0.000724     -0.002993      0.000178
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000006      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243259 eV

  energy  without entropy=       -6.77243259  energy(sigma->0) =       -6.77243259
 d Force =-0.8653980E-06[-0.188E-05, 0.152E-06]  d Energy =-0.2814090E-05 0.195E-05
 d Force = 0.5332743E-06[ 0.452E-02,-0.452E-02]  d Ewald  = 0.5334189E-06-0.145E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1572: real time      0.1572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772433  see above
  kinetic energy EKIN   =         0.027440
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.42 K)
  nose potential ES     =        -0.003163
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
    WAVPRE:  cpu time      0.0739: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3673: real time      1.3689


--------------------------------------- Ionic step       78  -------------------------------------------




--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1229: real time      0.1230
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4454: real time      0.4456

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1379669E-05  (-0.4192029E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.11903E-04    rms(broyden)= 0.11569E-04
  rms(prec ) = 0.16362E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547862
  -Hartree energ DENC   =       -27.44134740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256301
  PAW double counting   =        23.33578409      -23.38717537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142251
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243315 eV

  energy without entropy =       -6.77243315  energy(sigma->0) =       -6.77243315


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1006426E-06  (-0.1971138E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547862
  -Hartree energ DENC   =       -27.44128490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255366
  PAW double counting   =        23.33559508      -23.38698583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147632
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243325 eV

  energy without entropy =       -6.77243325  energy(sigma->0) =       -6.77243325


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3772     alpha+bet : -0.0552

 val. band max:      -10.3057381589   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1657485616   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1399895973
 Fermi energy:       -10.2277782401

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1657      0.00000
      3       0.3802      0.00000
      4       0.9548      0.00000
      5       0.9578      0.00000
      6       1.3503      0.00000
      7       1.3851      0.00000
      8       1.3895      0.00000
      9       1.9184      0.00000
     10       2.2780      0.00000
     11       2.2849      0.00000
     12       2.7071      0.00000
     13       2.7207      0.00000
     14       2.7524      0.00000
     15       2.8502      0.00000
     16       2.8706      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009   0.000  -0.002
 -4.036  -6.870  -0.017   0.001  -0.005
 -0.009  -0.017  -0.320  -0.001   0.005
  0.000   0.001  -0.001  -0.339  -0.000
 -0.002  -0.005   0.005  -0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.359  -0.020   0.098
 -0.410   0.058  -0.051   0.003  -0.014
  0.359  -0.051   0.044  -0.002   0.012
 -0.020   0.003  -0.002   0.000  -0.001
  0.098  -0.014   0.012  -0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1478: real time      0.1478
    FORLOC:  cpu time      0.0112: real time      0.0112
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.39937    15.12386    -2.67902     4.85487    -0.97106    -0.26533
  Hartree     8.55117    10.48894     8.40110     0.55911    -0.11183    -0.03056
  E(xc)      -5.96324    -5.77429    -5.97787     0.05579    -0.01116    -0.00305
  Local     -16.46605   -28.15005   -15.56112    -3.41314     0.68269     0.18653
  n-local    -5.42244    -6.23629    -5.35933    -0.24035     0.04808     0.01312
  augment     0.27291     0.21189     0.27766    -0.01803     0.00362     0.00099
  Kinetic    20.38932    14.28995    20.86173    -1.80078     0.36019     0.09841
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02796    -0.03624    -0.02713    -0.00254     0.00052     0.00012
  in kB      -0.04479    -0.05807    -0.04346    -0.00407     0.00084     0.00019
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.058       0.044      -0.004       0.004       0.001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.540E+01 0.197E+02 -.108E+01   -.673E+01 -.246E+02 0.135E+01   0.133E+01 0.487E+01 -.266E+00   0.168E-05 0.495E-05 -.264E-06
   -.540E+01 -.197E+02 0.108E+01   0.673E+01 0.246E+02 -.135E+01   -.133E+01 -.487E+01 0.266E+00   -.666E-05 -.251E-04 0.530E-06
 -----------------------------------------------------------------------------------------------
   0.690E-05 0.267E-04 -.125E-05   0.000E+00 0.000E+00 0.000E+00   0.803E-06 0.280E-05 -.193E-06   -.498E-05 -.202E-04 0.267E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90130      4.63876      5.01974         0.000706      0.002911     -0.000258
      5.09870      5.36124      4.98026        -0.000703     -0.002902      0.000257
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000009     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243325 eV

  energy  without entropy=       -6.77243325  energy(sigma->0) =       -6.77243325
 d Force =-0.1473593E-05[-0.215E-05,-0.794E-06]  d Energy = 0.6551219E-06-0.213E-05
 d Force = 0.1107790E-05[ 0.451E-02,-0.450E-02]  d Ewald  = 0.1108091E-05-0.300E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1569: real time      0.1570


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772433  see above
  kinetic energy EKIN   =         0.027350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.38 K)
  nose potential ES     =        -0.003079
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748152 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0727: real time      0.0727
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3663: real time      1.3679


--------------------------------------- Ionic step       79  -------------------------------------------




--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0762
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1259: real time      0.1260
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4475: real time      0.4476

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2334588E-05  (-0.7636493E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.11911E-04    rms(broyden)= 0.11586E-04
  rms(prec ) = 0.19803E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547694
  -Hartree energ DENC   =       -27.44118547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253665
  PAW double counting   =        23.33596240      -23.38735185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155591
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243081 eV

  energy without entropy =       -6.77243081  energy(sigma->0) =       -6.77243081


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0670: real time      0.0671
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1734: real time      0.1735

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3467985E-06  (-0.2754163E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547694
  -Hartree energ DENC   =       -27.44121572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254130
  PAW double counting   =        23.33607209      -23.38746190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153030
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243116 eV

  energy without entropy =       -6.77243116  energy(sigma->0) =       -6.77243116


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3806     alpha+bet : -0.0552

 val. band max:      -10.3057651511   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1670747734   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1386903777
 Fermi energy:       -10.2277772055

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1671      0.00000
      3       0.3832      0.00000
      4       0.9529      0.00000
      5       0.9547      0.00000
      6       1.3592      0.00000
      7       1.3625      0.00000
      8       1.3922      0.00000
      9       1.9130      0.00000
     10       2.2672      0.00000
     11       2.2715      0.00000
     12       2.7076      0.00000
     13       2.7172      0.00000
     14       2.7490      0.00000
     15       2.8492      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
 -2.342  -4.036  -0.009   0.001  -0.002
 -4.036  -6.870  -0.017   0.001  -0.005
 -0.009  -0.017  -0.320  -0.001   0.005
  0.001   0.001  -0.001  -0.339  -0.000
 -0.002  -0.005   0.005  -0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.358  -0.028   0.098
 -0.410   0.058  -0.051   0.004  -0.014
  0.358  -0.051   0.044  -0.003   0.012
 -0.028   0.004  -0.003   0.000  -0.001
  0.098  -0.014   0.012  -0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1487: real time      0.1487
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1221: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.40318    15.07494    -2.62629     4.84129    -1.36755    -0.37364
  Hartree     8.55073    10.48321     8.40730     0.55755    -0.15749    -0.04303
  E(xc)      -5.96327    -5.77483    -5.97726     0.05563    -0.01571    -0.00429
  Local     -16.46337   -28.11548   -15.59843    -3.40360     0.96144     0.26268
  n-local    -5.42226    -6.23389    -5.36194    -0.23968     0.06771     0.01848
  augment     0.27292     0.21207     0.27744    -0.01798     0.00509     0.00139
  Kinetic    20.39077    14.30805    20.84228    -1.79574     0.50724     0.13858
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02790    -0.03618    -0.02715    -0.00253     0.00071     0.00016
  in kB      -0.04470    -0.05797    -0.04349    -0.00406     0.00114     0.00025
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.058       0.044      -0.004       0.006       0.002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.539E+01 0.197E+02 -.152E+01   -.672E+01 -.246E+02 0.190E+01   0.133E+01 0.487E+01 -.376E+00   0.556E-06 0.178E-05 -.118E-05
   -.539E+01 -.197E+02 0.152E+01   0.672E+01 0.246E+02 -.190E+01   -.133E+01 -.487E+01 0.376E+00   0.390E-05 0.155E-04 -.448E-06
 -----------------------------------------------------------------------------------------------
   -.622E-05 -.235E-04 0.151E-05   0.000E+00 0.000E+00 0.000E+00   -.664E-06 -.260E-05 0.201E-06   0.446E-05 0.173E-04 -.163E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90144      4.63926      5.02784         0.000713      0.002914     -0.000268
      5.09856      5.36074      4.97216        -0.000715     -0.002923      0.000268
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000009      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243116 eV

  energy  without entropy=       -6.77243116  energy(sigma->0) =       -6.77243116
 d Force =-0.1172740E-05[-0.125E-05,-0.109E-05]  d Energy =-0.2088432E-05 0.916E-06
 d Force = 0.1670156E-05[ 0.449E-02,-0.449E-02]  d Ewald  = 0.1680408E-05-0.103E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1552


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.027234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.04 K)
  nose potential ES     =        -0.002971
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748151 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0747: real time      0.0747
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3757: real time      1.3772


--------------------------------------- Ionic step       80  -------------------------------------------




--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0579: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1297: real time      0.1297
    MIXING:  cpu time      0.1215: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4515: real time      0.4518

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.9562290E-06  (-0.6453253E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.10765E-04    rms(broyden)= 0.10369E-04
  rms(prec ) = 0.24993E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547473
  -Hartree energ DENC   =       -27.44133263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255874
  PAW double counting   =        23.33743459      -23.38882558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142613
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242985 eV

  energy without entropy =       -6.77242985  energy(sigma->0) =       -6.77242985


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1731: real time      0.1731

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4671393E-06  (-0.1543356E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547473
  -Hartree energ DENC   =       -27.44128685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255214
  PAW double counting   =        23.33733795      -23.38872854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146618
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243032 eV

  energy without entropy =       -6.77243032  energy(sigma->0) =       -6.77243032


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3798     alpha+bet : -0.0552

 val. band max:      -10.3057330887   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1665810792   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1391520095
 Fermi energy:       -10.2277431975

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1666      0.00000
      3       0.3842      0.00000
      4       0.9517      0.00000
      5       0.9543      0.00000
      6       1.3572      0.00000
      7       1.3687      0.00000
      8       1.3917      0.00000
      9       1.9091      0.00000
     10       2.2651      0.00000
     11       2.2785      0.00000
     12       2.7088      0.00000
     13       2.7169      0.00000
     14       2.7477      0.00000
     15       2.8601      0.00000
     16       2.8757      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009   0.001  -0.002
 -4.036  -6.870  -0.017   0.002  -0.005
 -0.009  -0.017  -0.320  -0.002   0.005
  0.001   0.002  -0.002  -0.339  -0.000
 -0.002  -0.005   0.005  -0.000  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.357  -0.036   0.098
 -0.410   0.058  -0.051   0.005  -0.014
  0.357  -0.051   0.044  -0.004   0.012
 -0.036   0.005  -0.004   0.000  -0.001
  0.098  -0.014   0.012  -0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1494: real time      0.1494
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1211: real time      0.1211
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.40820    15.00960    -2.55593     4.82325    -1.76056    -0.48099
  Hartree     8.55013    10.47553     8.41554     0.55547    -0.20275    -0.05540
  E(xc)      -5.96334    -5.77559    -5.97647     0.05543    -0.02023    -0.00553
  Local     -16.45980   -28.06925   -15.64818    -3.39092     1.23774     0.33815
  n-local    -5.42200    -6.23066    -5.36540    -0.23878     0.08716     0.02379
  augment     0.27294     0.21230     0.27718    -0.01792     0.00654     0.00178
  Kinetic    20.39259    14.33216    20.81626    -1.78905     0.65302     0.17839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02794    -0.03616    -0.02725    -0.00251     0.00090     0.00020
  in kB      -0.04477    -0.05794    -0.04365    -0.00402     0.00145     0.00032
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.057       0.043      -0.004       0.009       0.002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.538E+01 0.197E+02 -.196E+01   -.670E+01 -.245E+02 0.245E+01   0.133E+01 0.486E+01 -.484E+00   0.137E-05 0.695E-05 -.195E-05
   -.538E+01 -.197E+02 0.196E+01   0.670E+01 0.245E+02 -.245E+01   -.133E+01 -.486E+01 0.484E+00   -.848E-05 -.309E-04 0.242E-05
 -----------------------------------------------------------------------------------------------
   0.958E-05 0.316E-04 -.228E-05   0.000E+00 0.000E+00 0.000E+00   0.124E-05 0.342E-05 -.122E-06   -.711E-05 -.240E-04 0.463E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90163      4.63992      5.03591         0.000712      0.002891     -0.000264
      5.09837      5.36008      4.96409        -0.000708     -0.002880      0.000262
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000011     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243032 eV

  energy  without entropy=       -6.77243032  energy(sigma->0) =       -6.77243032
 d Force =-0.1729526E-06[-0.154E-06,-0.192E-06]  d Energy =-0.8358882E-06 0.663E-06
 d Force = 0.2214890E-05[ 0.447E-02,-0.446E-02]  d Ewald  = 0.2215484E-05-0.595E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1557: real time      0.1557


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.027096
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.44 K)
  nose potential ES     =        -0.002839
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0756: real time      0.0757
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3819: real time      1.3835


--------------------------------------- Ionic step       81  -------------------------------------------




--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1186: real time      0.1186
    MIXING:  cpu time      0.1212: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4323: real time      0.4325

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2086363E-05  (-0.6100953E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.13442E-04    rms(broyden)= 0.13157E-04
  rms(prec ) = 0.20729E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547199
  -Hartree energ DENC   =       -27.44113526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253189
  PAW double counting   =        23.33830416      -23.38969340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159775
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243194 eV

  energy without entropy =       -6.77243194  energy(sigma->0) =       -6.77243194


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1290263E-06  (-0.4361667E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547199
  -Hartree energ DENC   =       -27.44118154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253847
  PAW double counting   =        23.33841779      -23.38980749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155772
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243207 eV

  energy without entropy =       -6.77243207  energy(sigma->0) =       -6.77243207


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3806     alpha+bet : -0.0552

 val. band max:      -10.3057788606   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1678660622   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1379127984
 Fermi energy:       -10.2277836423

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1679      0.00000
      3       0.3820      0.00000
      4       0.9537      0.00000
      5       0.9556      0.00000
      6       1.3422      0.00000
      7       1.3781      0.00000
      8       1.3923      0.00000
      9       1.9010      0.00000
     10       2.2744      0.00000
     11       2.2934      0.00000
     12       2.7115      0.00000
     13       2.7172      0.00000
     14       2.7481      0.00000
     15       2.8345      0.00000
     16       2.8765      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009   0.001  -0.002
 -4.036  -6.870  -0.017   0.002  -0.005
 -0.009  -0.017  -0.321  -0.002   0.005
  0.001   0.002  -0.002  -0.339  -0.001
 -0.002  -0.005   0.005  -0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.357  -0.044   0.097
 -0.410   0.058  -0.050   0.006  -0.014
  0.357  -0.050   0.044  -0.005   0.012
 -0.044   0.006  -0.005   0.001  -0.001
  0.097  -0.014   0.012  -0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1492: real time      0.1492
    FORLOC:  cpu time      0.0106: real time      0.0106
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1218: real time      0.1218
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.41443    14.92812    -2.46822     4.80084    -2.14923    -0.58715
  Hartree     8.54942    10.46599     8.42584     0.55289    -0.24752    -0.06762
  E(xc)      -5.96339    -5.77651    -5.97545     0.05517    -0.02470    -0.00675
  Local     -16.45541   -28.01166   -15.71021    -3.37517     1.51099     0.41278
  n-local    -5.42170    -6.22665    -5.36974    -0.23767     0.10640     0.02904
  augment     0.27296     0.21260     0.27688    -0.01783     0.00798     0.00218
  Kinetic    20.39493    14.36225    20.78394    -1.78074     0.79719     0.21777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02788    -0.03611    -0.02721    -0.00251     0.00112     0.00025
  in kB      -0.04467    -0.05786    -0.04360    -0.00403     0.00179     0.00040
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.057       0.042      -0.004       0.011       0.003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.536E+01 0.196E+02 -.240E+01   -.669E+01 -.245E+02 0.299E+01   0.132E+01 0.485E+01 -.593E+00   0.166E-05 0.884E-05 0.565E-06
   -.537E+01 -.196E+02 0.240E+01   0.669E+01 0.245E+02 -.299E+01   -.132E+01 -.485E+01 0.593E+00   0.890E-05 0.297E-04 -.387E-05
 -----------------------------------------------------------------------------------------------
   -.140E-04 -.515E-04 0.404E-05   0.000E+00 0.000E+00 0.000E+00   -.153E-05 -.556E-05 -.440E-07   0.106E-04 0.385E-04 -.331E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90186      4.64075      5.04393         0.000721      0.002918     -0.000270
      5.09814      5.35925      4.95607        -0.000726     -0.002936      0.000271
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000019      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243207 eV

  energy  without entropy=       -6.77243207  energy(sigma->0) =       -6.77243207
 d Force = 0.8634886E-06[ 0.842E-06, 0.885E-06]  d Energy = 0.1748250E-05-0.885E-06
 d Force = 0.2737394E-05[ 0.445E-02,-0.444E-02]  d Ewald  = 0.2738122E-05-0.728E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1564: real time      0.1565


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772432  see above
  kinetic energy EKIN   =         0.026938
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.61 K)
  nose potential ES     =        -0.002688
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748151 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
    WAVPRE:  cpu time      0.0755: real time      0.0757
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3561: real time      1.3580


--------------------------------------- Ionic step       82  -------------------------------------------




--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1239: real time      0.1239
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4282: real time      0.4283

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8509898E-06  (-0.5502643E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.12763E-04    rms(broyden)= 0.12451E-04
  rms(prec ) = 0.19798E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546876
  -Hartree energ DENC   =       -27.44127810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255509
  PAW double counting   =        23.34013386      -23.39152493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147389
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243279 eV

  energy without entropy =       -6.77243279  energy(sigma->0) =       -6.77243279


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0567
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1733: real time      0.1734

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3233811E-06  (-0.9387406E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546876
  -Hartree energ DENC   =       -27.44124490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254960
  PAW double counting   =        23.34002486      -23.39141554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150232
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243312 eV

  energy without entropy =       -6.77243312  energy(sigma->0) =       -6.77243312


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3825     alpha+bet : -0.0552

 val. band max:      -10.3057511618   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699208722   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1358302897
 Fermi energy:       -10.2277396236

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1699      0.00000
      3       0.3790      0.00000
      4       0.9543      0.00000
      5       0.9585      0.00000
      6       1.3247      0.00000
      7       1.3787      0.00000
      8       1.4023      0.00000
      9       1.8991      0.00000
     10       2.2816      0.00000
     11       2.2860      0.00000
     12       2.6956      0.00000
     13       2.7228      0.00000
     14       2.7579      0.00000
     15       2.8204      0.00000
     16       2.8793      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009   0.001  -0.002
 -4.036  -6.870  -0.017   0.003  -0.005
 -0.009  -0.017  -0.321  -0.003   0.005
  0.001   0.003  -0.003  -0.338  -0.001
 -0.002  -0.005   0.005  -0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.356  -0.052   0.097
 -0.410   0.058  -0.050   0.007  -0.014
  0.356  -0.050   0.044  -0.006   0.012
 -0.052   0.007  -0.006   0.001  -0.002
  0.097  -0.014   0.012  -0.002   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1452: real time      0.1453
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1140: real time      0.1141
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1213: real time      0.1213
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.42183    14.83081    -2.36351     4.77414    -2.53274    -0.69188
  Hartree     8.54854    10.45458     8.43810     0.54982    -0.29169    -0.07969
  E(xc)      -5.96349    -5.77764    -5.97426     0.05486    -0.02910    -0.00795
  Local     -16.45017   -27.94283   -15.78424    -3.35639     1.78061     0.48641
  n-local    -5.42133    -6.22185    -5.37490    -0.23635     0.12539     0.03422
  augment     0.27299     0.21295     0.27653    -0.01774     0.00940     0.00256
  Kinetic    20.39763    14.39813    20.74527    -1.77084     0.93945     0.25661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02792    -0.03610    -0.02728    -0.00250     0.00132     0.00030
  in kB      -0.04473    -0.05785    -0.04370    -0.00401     0.00212     0.00047
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.057       0.041      -0.004       0.013       0.003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.535E+01 0.196E+02 -.284E+01   -.667E+01 -.244E+02 0.354E+01   0.132E+01 0.483E+01 -.700E+00   -.474E-05 -.147E-04 0.395E-05
   -.535E+01 -.196E+02 0.284E+01   0.667E+01 0.244E+02 -.354E+01   -.132E+01 -.483E+01 0.700E+00   -.820E-05 -.322E-04 0.183E-05
 -----------------------------------------------------------------------------------------------
   0.168E-04 0.617E-04 -.756E-05   0.000E+00 0.000E+00 0.000E+00   0.179E-05 0.675E-05 -.492E-06   -.129E-04 -.469E-04 0.578E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90214      4.64174      5.05192         0.000732      0.002938     -0.000340
      5.09786      5.35826      4.94808        -0.000726     -0.002916      0.000338
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000022     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243312 eV

  energy  without entropy=       -6.77243312  energy(sigma->0) =       -6.77243312
 d Force = 0.1336639E-05[ 0.787E-06, 0.189E-05]  d Energy = 0.1045345E-05 0.291E-06
 d Force = 0.3232879E-05[ 0.442E-02,-0.441E-02]  d Ewald  = 0.3233740E-05-0.861E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1563: real time      0.1563


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772433  see above
  kinetic energy EKIN   =         0.026764
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.58 K)
  nose potential ES     =        -0.002518
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 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      0.0755: real time      0.0755
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3558: real time      1.3574


--------------------------------------- Ionic step       83  -------------------------------------------




--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0779
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1342: real time      0.1343
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4554: real time      0.4557

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3959205E-06  (-0.8266837E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.13983E-04    rms(broyden)= 0.13717E-04
  rms(prec ) = 0.25137E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546506
  -Hartree energ DENC   =       -27.44114293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253596
  PAW double counting   =        23.34123762      -23.39262718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158814
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243319 eV

  energy without entropy =       -6.77243319  energy(sigma->0) =       -6.77243319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0429: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3355928E-06  (-0.1998430E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546506
  -Hartree energ DENC   =       -27.44119127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254239
  PAW double counting   =        23.34134349      -23.39273343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154619
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243352 eV

  energy without entropy =       -6.77243352  energy(sigma->0) =       -6.77243352


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3819     alpha+bet : -0.0552

 val. band max:      -10.3057730951   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1700121728   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1357609224
 Fermi energy:       -10.2278294959

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1700      0.00000
      3       0.3780      0.00000
      4       0.9560      0.00000
      5       0.9583      0.00000
      6       1.3385      0.00000
      7       1.3807      0.00000
      8       1.3891      0.00000
      9       1.9069      0.00000
     10       2.2757      0.00000
     11       2.2801      0.00000
     12       2.6958      0.00000
     13       2.7227      0.00000
     14       2.7572      0.00000
     15       2.8396      0.00000
     16       2.8678      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009   0.001  -0.002
 -4.036  -6.870  -0.017   0.003  -0.005
 -0.009  -0.017  -0.321  -0.003   0.005
  0.001   0.003  -0.003  -0.338  -0.001
 -0.002  -0.005   0.005  -0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.354  -0.059   0.097
 -0.410   0.058  -0.050   0.008  -0.014
  0.354  -0.050   0.043  -0.007   0.012
 -0.059   0.008  -0.007   0.001  -0.002
  0.097  -0.014   0.012  -0.002   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1465: real time      0.1465
    FORLOC:  cpu time      0.0095: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1211: real time      0.1212
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.43038    14.71804    -2.24221     4.74325    -2.91030    -0.79498
  Hartree     8.54755    10.44137     8.45233     0.54626    -0.33517    -0.09156
  E(xc)      -5.96358    -5.77892    -5.97286     0.05451    -0.03344    -0.00913
  Local     -16.44413   -27.86311   -15.87003    -3.33468     2.04605     0.55890
  n-local    -5.42092    -6.21630    -5.38089    -0.23482     0.14408     0.03932
  augment     0.27303     0.21335     0.27609    -0.01763     0.01081     0.00295
  Kinetic    20.40081    14.43977    20.70053    -1.75939     1.07950     0.29485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02787    -0.03605    -0.02730    -0.00249     0.00153     0.00035
  in kB      -0.04465    -0.05776    -0.04373    -0.00399     0.00245     0.00056
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.056       0.040      -0.004       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
 -----------------------------------------------------------------------------------------------
   0.533E+01 0.195E+02 -.327E+01   -.665E+01 -.243E+02 0.408E+01   0.132E+01 0.482E+01 -.807E+00   0.418E-05 0.132E-04 0.290E-06
   -.533E+01 -.195E+02 0.327E+01   0.665E+01 0.243E+02 -.408E+01   -.132E+01 -.482E+01 0.807E+00   0.111E-04 0.410E-04 -.487E-05
 -----------------------------------------------------------------------------------------------
   -.202E-04 -.718E-04 0.822E-05   0.000E+00 0.000E+00 0.000E+00   -.239E-05 -.774E-05 0.218E-06   0.153E-04 0.542E-04 -.458E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90246      4.64289      5.05985         0.000745      0.002950     -0.000476
      5.09754      5.35711      4.94015        -0.000752     -0.002975      0.000480
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007     -0.000025      0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243352 eV

  energy  without entropy=       -6.77243352  energy(sigma->0) =       -6.77243352
 d Force = 0.7770406E-06[-0.273E-06, 0.183E-05]  d Energy = 0.4081322E-06 0.369E-06
 d Force = 0.3697494E-05[ 0.439E-02,-0.438E-02]  d Ewald  = 0.3698468E-05-0.974E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1546: real time      0.1546


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772434  see above
  kinetic energy EKIN   =         0.026574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.38 K)
  nose potential ES     =        -0.002333
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0758: real time      0.0759
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3737: real time      1.3755


--------------------------------------- Ionic step       84  -------------------------------------------




--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0782
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1309: real time      0.1309
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4528: real time      0.4529

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7868286E-06  (-0.1240425E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.13657E-04    rms(broyden)= 0.13396E-04
  rms(prec ) = 0.28161E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546085
  -Hartree energ DENC   =       -27.44127532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255418
  PAW double counting   =        23.34301522      -23.39440579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146797
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243240 eV

  energy without entropy =       -6.77243240  energy(sigma->0) =       -6.77243240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1646: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2868148E-06  (-0.5978844E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546085
  -Hartree energ DENC   =       -27.44123000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254721
  PAW double counting   =        23.34291139      -23.39430166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150691
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243269 eV

  energy without entropy =       -6.77243269  energy(sigma->0) =       -6.77243269


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3834     alpha+bet : -0.0552

 val. band max:      -10.3057534550   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1713020580   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1344513970
 Fermi energy:       -10.2278166310

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1713      0.00000
      3       0.3793      0.00000
      4       0.9542      0.00000
      5       0.9562      0.00000
      6       1.3538      0.00000
      7       1.3643      0.00000
      8       1.3840      0.00000
      9       1.9188      0.00000
     10       2.2531      0.00000
     11       2.2753      0.00000
     12       2.7084      0.00000
     13       2.7179      0.00000
     14       2.7462      0.00000
     15       2.8434      0.00000
     16       2.8667      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.009   0.002  -0.002
 -4.036  -6.870  -0.017   0.003  -0.005
 -0.009  -0.017  -0.321  -0.003   0.005
  0.002   0.003  -0.003  -0.338  -0.001
 -0.002  -0.005   0.005  -0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.353  -0.067   0.096
 -0.410   0.058  -0.050   0.009  -0.014
  0.353  -0.050   0.043  -0.008   0.012
 -0.067   0.009  -0.008   0.002  -0.002
  0.096  -0.014   0.012  -0.002   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1481: real time      0.1488
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1204: real time      0.1204
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.44004    14.59023    -2.10473     4.70827    -3.28117    -0.89624
  Hartree     8.54641    10.42636     8.46845     0.54223    -0.37788    -0.10322
  E(xc)      -5.96370    -5.78038    -5.97130     0.05410    -0.03770    -0.01030
  Local     -16.43729   -27.77271   -15.96725    -3.31009     2.30678     0.63009
  n-local    -5.42044    -6.21000    -5.38766    -0.23309     0.16244     0.04433
  augment     0.27306     0.21381     0.27558    -0.01750     0.01221     0.00333
  Kinetic    20.40435    14.48694    20.64975    -1.74640     1.21705     0.33241
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02790    -0.03600    -0.02742    -0.00246     0.00172     0.00040
  in kB      -0.04470    -0.05767    -0.04394    -0.00394     0.00276     0.00064
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.045      -0.055       0.038      -0.003       0.016       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
 -----------------------------------------------------------------------------------------------
   0.531E+01 0.194E+02 -.370E+01   -.662E+01 -.242E+02 0.462E+01   0.131E+01 0.480E+01 -.914E+00   -.675E-05 -.292E-04 0.265E-05
   -.531E+01 -.194E+02 0.370E+01   0.662E+01 0.242E+02 -.462E+01   -.131E+01 -.480E+01 0.914E+00   -.782E-05 -.232E-04 0.604E-05
 -----------------------------------------------------------------------------------------------
   0.186E-04 0.695E-04 -.133E-04   0.000E+00 0.000E+00 0.000E+00   0.202E-05 0.758E-05 -.146E-05   -.146E-04 -.524E-04 0.869E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90282      4.64420      5.06773         0.000747      0.002934     -0.000632
      5.09718      5.35580      4.93227        -0.000741     -0.002909      0.000626
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000025     -0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243269 eV

  energy  without entropy=       -6.77243269  energy(sigma->0) =       -6.77243269
 d Force =-0.4677217E-06[-0.172E-05, 0.783E-06]  d Energy =-0.8356066E-06 0.368E-06
 d Force = 0.4190995E-05[ 0.436E-02,-0.435E-02]  d Ewald  = 0.4201853E-05-0.109E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1541: real time      0.1541


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772433  see above
  kinetic energy EKIN   =         0.026372
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.03 K)
  nose potential ES     =        -0.002137
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0737: real time      0.0739
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3677: real time      1.3702


--------------------------------------- Ionic step       85  -------------------------------------------




--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1330: real time      0.1330
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4527: real time      0.4528

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1741172E-05  (-0.2309152E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.11116E-04    rms(broyden)= 0.10793E-04
  rms(prec ) = 0.23410E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545634
  -Hartree energ DENC   =       -27.44120702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254262
  PAW double counting   =        23.34433625      -23.39572606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151922
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243066 eV

  energy without entropy =       -6.77243066  energy(sigma->0) =       -6.77243066


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0428: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1639: real time      0.1641

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3512649E-06  (-0.1076041E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545634
  -Hartree energ DENC   =       -27.44122112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254461
  PAW double counting   =        23.34437054      -23.39576049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150733
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243101 eV

  energy without entropy =       -6.77243101  energy(sigma->0) =       -6.77243101


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3831     alpha+bet : -0.0552

 val. band max:      -10.3057536654   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1700531624   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1357005031
 Fermi energy:       -10.2277775241

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1701      0.00000
      3       0.3817      0.00000
      4       0.9530      0.00000
      5       0.9538      0.00000
      6       1.3530      0.00000
      7       1.3629      0.00000
      8       1.3870      0.00000
      9       1.9224      0.00000
     10       2.2497      0.00000
     11       2.2718      0.00000
     12       2.7137      0.00000
     13       2.7153      0.00000
     14       2.7424      0.00000
     15       2.8396      0.00000
     16       2.8733      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.002  -0.002
 -4.036  -6.870  -0.017   0.004  -0.005
 -0.008  -0.017  -0.321  -0.004   0.005
  0.002   0.004  -0.004  -0.338  -0.001
 -0.002  -0.005   0.005  -0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.352  -0.075   0.096
 -0.410   0.058  -0.050   0.011  -0.014
  0.352  -0.050   0.043  -0.009   0.012
 -0.075   0.011  -0.009   0.002  -0.002
  0.096  -0.014   0.012  -0.002   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1480: real time      0.1480
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1197: real time      0.1198
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.45079    14.44779    -1.95155     4.66934    -3.64467    -0.99548
  Hartree     8.54515    10.40966     8.48642     0.53775    -0.41974    -0.11465
  E(xc)      -5.96382    -5.78201    -5.96954     0.05366    -0.04188    -0.01144
  Local     -16.42968   -27.67199   -16.07557    -3.28271     2.56233     0.69986
  n-local    -5.41991    -6.20298    -5.39522    -0.23116     0.18043     0.04924
  augment     0.27309     0.21433     0.27498    -0.01735     0.01356     0.00370
  Kinetic    20.40834    14.53954    20.59320    -1.73195     1.35187     0.36921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02788    -0.03591    -0.02754    -0.00243     0.00191     0.00044
  in kB      -0.04467    -0.05754    -0.04412    -0.00389     0.00306     0.00071
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.055       0.037      -0.003       0.018       0.005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.529E+01 0.194E+02 -.413E+01   -.660E+01 -.241E+02 0.515E+01   0.131E+01 0.478E+01 -.102E+01   0.620E-05 0.175E-04 -.594E-05
   -.529E+01 -.194E+02 0.413E+01   0.660E+01 0.241E+02 -.515E+01   -.131E+01 -.478E+01 0.102E+01   0.621E-05 0.280E-04 -.309E-05
 -----------------------------------------------------------------------------------------------
   -.162E-04 -.594E-04 0.135E-04   0.000E+00 0.000E+00 0.000E+00   -.169E-05 -.658E-05 0.180E-05   0.124E-04 0.455E-04 -.903E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90322      4.64567      5.07554         0.000747      0.002891     -0.000756
      5.09678      5.35433      4.92446        -0.000752     -0.002911      0.000762
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006     -0.000021      0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243101 eV

  energy  without entropy=       -6.77243101  energy(sigma->0) =       -6.77243101
 d Force =-0.1708007E-05[-0.275E-05,-0.669E-06]  d Energy =-0.1676722E-05-0.313E-07
 d Force = 0.4519312E-05[ 0.432E-02,-0.431E-02]  d Ewald  = 0.4510571E-05 0.874E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1543: real time      0.1543


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.026162
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.59 K)
  nose potential ES     =        -0.001932
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0738: real time      0.0738
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3677: real time      1.3693


--------------------------------------- Ionic step       86  -------------------------------------------




--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1331: real time      0.1332
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4521: real time      0.4522

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1255459E-05  (-0.2859763E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.15599E-04    rms(broyden)= 0.15380E-04
  rms(prec ) = 0.22719E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545147
  -Hartree energ DENC   =       -27.44127104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255128
  PAW double counting   =        23.34588986      -23.39728026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145714
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242940 eV

  energy without entropy =       -6.77242940  energy(sigma->0) =       -6.77242940


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    SETDIJ:  cpu time      0.0667: real time      0.0668
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1644: real time      0.1645

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1494043E-06  (-0.3799379E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418907 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545147
  -Hartree energ DENC   =       -27.44124470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254743
  PAW double counting   =        23.34584651      -23.39723672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147998
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242955 eV

  energy without entropy =       -6.77242955  energy(sigma->0) =       -6.77242955


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3762     alpha+bet : -0.0552

 val. band max:      -10.3057399883   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1638323630   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1419076253
 Fermi energy:       -10.2277200420

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1638      0.00000
      3       0.3831      0.00000
      4       0.9541      0.00000
      5       0.9554      0.00000
      6       1.3581      0.00000
      7       1.3797      0.00000
      8       1.3909      0.00000
      9       1.9171      0.00000
     10       2.2729      0.00000
     11       2.2857      0.00000
     12       2.7161      0.00000
     13       2.7180      0.00000
     14       2.7456      0.00000
     15       2.8576      0.00000
     16       2.8807      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.002  -0.002
 -4.036  -6.870  -0.017   0.004  -0.005
 -0.008  -0.017  -0.321  -0.004   0.005
  0.002   0.004  -0.004  -0.338  -0.001
 -0.002  -0.005   0.005  -0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.350  -0.083   0.096
 -0.410   0.058  -0.049   0.012  -0.014
  0.350  -0.049   0.042  -0.010   0.012
 -0.083   0.012  -0.010   0.002  -0.003
  0.096  -0.014   0.012  -0.003   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1529: real time      0.1529
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1117: real time      0.1118
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1200: real time      0.1200
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.46260    14.29120    -1.78315     4.62656    -4.00016    -1.09253
  Hartree     8.54376    10.39128     8.50617     0.53282    -0.46068    -0.12583
  E(xc)      -5.96396    -5.78380    -5.96762     0.05317    -0.04597    -0.01255
  Local     -16.42133   -27.56123   -16.19465    -3.25263     2.81225     0.76808
  n-local    -5.41932    -6.19525    -5.40351    -0.22904     0.19803     0.05405
  augment     0.27312     0.21489     0.27432    -0.01719     0.01488     0.00406
  Kinetic    20.41268    14.59734    20.53100    -1.71608     1.48374     0.40521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02790    -0.03584    -0.02771    -0.00240     0.00209     0.00049
  in kB      -0.04470    -0.05742    -0.04440    -0.00385     0.00334     0.00078
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.054       0.035      -0.003       0.020       0.005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.527E+01 0.193E+02 -.455E+01   -.656E+01 -.240E+02 0.568E+01   0.130E+01 0.476E+01 -.112E+01   -.885E-05 -.302E-04 0.683E-05
   -.527E+01 -.193E+02 0.455E+01   0.656E+01 0.240E+02 -.568E+01   -.130E+01 -.476E+01 0.112E+01   -.139E-04 -.502E-04 0.950E-05
 -----------------------------------------------------------------------------------------------
   0.300E-04 0.107E-03 -.235E-04   0.000E+00 0.000E+00 0.000E+00   0.340E-05 0.116E-04 -.251E-05   -.228E-04 -.805E-04 0.163E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90367      4.64728      5.08329         0.000753      0.002887     -0.000800
      5.09633      5.35272      4.91671        -0.000743     -0.002849      0.000791
 -----------------------------------------------------------------------------------
    total drift:                                0.000011      0.000038     -0.000010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242955 eV

  energy  without entropy=       -6.77242955  energy(sigma->0) =       -6.77242955
 d Force =-0.2038667E-05[-0.238E-05,-0.170E-05]  d Energy =-0.1457320E-05-0.581E-06
 d Force = 0.4871852E-05[ 0.429E-02,-0.428E-02]  d Ewald  = 0.4873118E-05-0.127E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1554: real time      0.1555


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.025948
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.11 K)
  nose potential ES     =        -0.001721
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3739: real time      1.3757


--------------------------------------- Ionic step       87  -------------------------------------------




--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0764
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1348: real time      0.1348
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4488: real time      0.4490

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3167712E-05  (-0.2625206E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.19647E-04    rms(broyden)= 0.19475E-04
  rms(prec ) = 0.38371E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544629
  -Hartree energ DENC   =       -27.44117083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253901
  PAW double counting   =        23.34701316      -23.39840278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153751
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242624 eV

  energy without entropy =       -6.77242624  energy(sigma->0) =       -6.77242624


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1796: real time      0.1798

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4190625E-06  (-0.2173543E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418907 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544629
  -Hartree energ DENC   =       -27.44119124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254164
  PAW double counting   =        23.34705114      -23.39844092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151999
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242666 eV

  energy without entropy =       -6.77242666  energy(sigma->0) =       -6.77242666


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5941
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3865     alpha+bet : -0.0552

 val. band max:      -10.3057599940   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732345974   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1325253967
 Fermi energy:       -10.2278221770

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1732      0.00000
      3       0.3813      0.00000
      4       0.9522      0.00000
      5       0.9549      0.00000
      6       1.3342      0.00000
      7       1.3704      0.00000
      8       1.3877      0.00000
      9       1.8906      0.00000
     10       2.2679      0.00000
     11       2.2891      0.00000
     12       2.7040      0.00000
     13       2.7184      0.00000
     14       2.7469      0.00000
     15       2.8217      0.00000
     16       2.8668      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.002  -0.002
 -4.036  -6.870  -0.017   0.004  -0.005
 -0.008  -0.017  -0.321  -0.005   0.005
  0.002   0.004  -0.005  -0.338  -0.001
 -0.002  -0.005   0.005  -0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.348  -0.090   0.095
 -0.410   0.058  -0.049   0.013  -0.013
  0.348  -0.049   0.042  -0.011   0.011
 -0.090   0.013  -0.011   0.003  -0.003
  0.095  -0.013   0.011  -0.003   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1429: real time      0.1430
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1228: real time      0.1228
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.47542    14.12091    -1.60005     4.58007    -4.34708    -1.18722
  Hartree     8.54226    10.37132     8.52765     0.52747    -0.50063    -0.13674
  E(xc)      -5.96410    -5.78574    -5.96552     0.05263    -0.04995    -0.01364
  Local     -16.41227   -27.44083   -16.32414    -3.21995     3.05615     0.83466
  n-local    -5.41869    -6.18687    -5.41254    -0.22673     0.21520     0.05873
  augment     0.27317     0.21550     0.27363    -0.01702     0.01616     0.00441
  Kinetic    20.41743    14.66022    20.46342    -1.69884     1.61242     0.44033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02787    -0.03574    -0.02781    -0.00238     0.00226     0.00054
  in kB      -0.04465    -0.05727    -0.04456    -0.00382     0.00363     0.00086
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.053       0.034      -0.003       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
 -----------------------------------------------------------------------------------------------
   0.524E+01 0.192E+02 -.497E+01   -.653E+01 -.239E+02 0.620E+01   0.129E+01 0.473E+01 -.123E+01   0.124E-04 0.512E-04 -.686E-05
   -.524E+01 -.192E+02 0.497E+01   0.653E+01 0.239E+02 -.620E+01   -.129E+01 -.473E+01 0.123E+01   0.157E-04 0.497E-04 -.168E-04
 -----------------------------------------------------------------------------------------------
   -.360E-04 -.132E-03 0.312E-04   0.000E+00 0.000E+00 0.000E+00   -.393E-05 -.146E-04 0.273E-05   0.281E-04 0.101E-03 -.236E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90416      4.64905      5.09097         0.000755      0.002859     -0.000769
      5.09584      5.35095      4.90903        -0.000767     -0.002905      0.000779
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000046      0.000010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242666 eV

  energy  without entropy=       -6.77242666  energy(sigma->0) =       -6.77242666
 d Force =-0.1146772E-05[-0.946E-06,-0.135E-05]  d Energy =-0.2898054E-05 0.175E-05
 d Force = 0.5183120E-05[ 0.425E-02,-0.424E-02]  d Ewald  = 0.5184456E-05-0.134E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1580: real time      0.1581


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772427  see above
  kinetic energy EKIN   =         0.025735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.64 K)
  nose potential ES     =        -0.001509
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0747: real time      0.0747
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3802: real time      1.3818


--------------------------------------- Ionic step       88  -------------------------------------------




--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1299: real time      0.1300
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4382: real time      0.4384

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9420073E-06  (-0.2217983E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.36299E-04    rms(broyden)= 0.36198E-04
  rms(prec ) = 0.50744E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544083
  -Hartree energ DENC   =       -27.44127050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255424
  PAW double counting   =        23.34818526      -23.39957589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144755
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242718 eV

  energy without entropy =       -6.77242718  energy(sigma->0) =       -6.77242718


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1801: real time      0.1802

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3303576E-06  (-0.8673915E-09)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544083
  -Hartree energ DENC   =       -27.44124543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255018
  PAW double counting   =        23.34813458      -23.39952492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146917
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242751 eV

  energy without entropy =       -6.77242751  energy(sigma->0) =       -6.77242751


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5941       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3860     alpha+bet : -0.0552

 val. band max:      -10.3057345865   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1726601643   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1330744222
 Fermi energy:       -10.2277913827

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1727      0.00000
      3       0.3795      0.00000
      4       0.9537      0.00000
      5       0.9575      0.00000
      6       1.3328      0.00000
      7       1.3716      0.00000
      8       1.3895      0.00000
      9       1.8890      0.00000
     10       2.2720      0.00000
     11       2.2888      0.00000
     12       2.6977      0.00000
     13       2.7201      0.00000
     14       2.7530      0.00000
     15       2.8195      0.00000
     16       2.8678      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.002  -0.002
 -4.036  -6.870  -0.017   0.005  -0.005
 -0.008  -0.017  -0.322  -0.005   0.005
  0.002   0.005  -0.005  -0.337  -0.001
 -0.002  -0.005   0.005  -0.001  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.346  -0.098   0.095
 -0.410   0.058  -0.049   0.014  -0.013
  0.346  -0.049   0.041  -0.012   0.011
 -0.098   0.014  -0.012   0.003  -0.003
  0.095  -0.013   0.011  -0.003   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1425: real time      0.1425
    FORLOC:  cpu time      0.0094: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0163: real time      0.0164
    MIXING:  cpu time      0.1223: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48922    13.93739    -1.40273     4.52999    -4.68492    -1.27943
  Hartree     8.54063    10.34979     8.55078     0.52170    -0.53954    -0.14736
  E(xc)      -5.96426    -5.78785    -5.96328     0.05206    -0.05384    -0.01470
  Local     -16.40250   -27.31104   -16.46366    -3.18474     3.29366     0.89948
  n-local    -5.41800    -6.17782    -5.42227    -0.22425     0.23192     0.06330
  augment     0.27322     0.21617     0.27290    -0.01683     0.01741     0.00475
  Kinetic    20.42250    14.72794    20.39057    -1.68027     1.73773     0.47453
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02789    -0.03568    -0.02795    -0.00235     0.00243     0.00058
  in kB      -0.04469    -0.05716    -0.04478    -0.00377     0.00389     0.00093
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.052       0.032      -0.002       0.023       0.006

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.521E+01 0.191E+02 -.539E+01   -.650E+01 -.238E+02 0.672E+01   0.129E+01 0.471E+01 -.133E+01   -.228E-04 -.767E-04 0.230E-04
   -.521E+01 -.191E+02 0.539E+01   0.650E+01 0.238E+02 -.672E+01   -.129E+01 -.471E+01 0.133E+01   -.274E-04 -.106E-03 0.223E-04
 -----------------------------------------------------------------------------------------------
   0.667E-04 0.245E-03 -.650E-04   0.000E+00 0.000E+00 0.000E+00   0.688E-05 0.263E-04 -.605E-05   -.502E-04 -.183E-03 0.453E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90469      4.65097      5.09857         0.000774      0.002905     -0.000763
      5.09531      5.34903      4.90143        -0.000751     -0.002817      0.000737
 -----------------------------------------------------------------------------------
    total drift:                                0.000023      0.000088     -0.000026


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242751 eV

  energy  without entropy=       -6.77242751  energy(sigma->0) =       -6.77242751
 d Force = 0.2171986E-06[ 0.359E-06, 0.750E-07]  d Energy = 0.8533025E-06-0.636E-06
 d Force = 0.5451629E-05[ 0.422E-02,-0.421E-02]  d Ewald  = 0.5453033E-05-0.140E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1565: real time      0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772428  see above
  kinetic energy EKIN   =         0.025527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.22 K)
  nose potential ES     =        -0.001299
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 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      0.0771: real time      0.0772
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3718: real time      1.3734


--------------------------------------- Ionic step       89  -------------------------------------------




--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1230: real time      0.1230
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4378: real time      0.4379

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2936333E-05  (-0.2096192E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.40971E-04    rms(broyden)= 0.40890E-04
  rms(prec ) = 0.51925E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543516
  -Hartree energ DENC   =       -27.44114623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253575
  PAW double counting   =        23.34857411      -23.39996349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155184
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243011 eV

  energy without entropy =       -6.77243011  energy(sigma->0) =       -6.77243011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1789: real time      0.1790

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1284985E-06  (-0.1355577E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543516
  -Hartree energ DENC   =       -27.44115556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253682
  PAW double counting   =        23.34860082      -23.39999038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154353
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243024 eV

  energy without entropy =       -6.77243024  energy(sigma->0) =       -6.77243024


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5941
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3783     alpha+bet : -0.0552

 val. band max:      -10.3057717645   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1661580538   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1396137107
 Fermi energy:       -10.2277552051

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1662      0.00000
      3       0.3786      0.00000
      4       0.9569      0.00000
      5       0.9609      0.00000
      6       1.3396      0.00000
      7       1.3822      0.00000
      8       1.3986      0.00000
      9       1.9034      0.00000
     10       2.2842      0.00000
     11       2.2872      0.00000
     12       2.6978      0.00000
     13       2.7249      0.00000
     14       2.7579      0.00000
     15       2.8352      0.00000
     16       2.8801      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.003  -0.002
 -4.036  -6.870  -0.017   0.005  -0.005
 -0.008  -0.017  -0.322  -0.005   0.005
  0.003   0.005  -0.005  -0.337  -0.001
 -0.002  -0.005   0.005  -0.001  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.344  -0.105   0.094
 -0.410   0.058  -0.049   0.015  -0.013
  0.344  -0.049   0.041  -0.013   0.011
 -0.105   0.015  -0.013   0.004  -0.003
  0.094  -0.013   0.011  -0.003   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1452: real time      0.1452
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0195
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1192: real time      0.1193
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.50397    13.74112    -1.19171     4.47645    -5.01322    -1.36902
  Hartree     8.53891    10.32679     8.57553     0.51554    -0.57735    -0.15767
  E(xc)      -5.96442    -5.79008    -5.96085     0.05144    -0.05761    -0.01573
  Local     -16.39208   -27.17227   -16.61289    -3.14710     3.52447     0.96247
  n-local    -5.41728    -6.16815    -5.43267    -0.22160     0.24817     0.06773
  augment     0.27328     0.21689     0.27215    -0.01664     0.01863     0.00508
  Kinetic    20.42797    14.80040    20.31271    -1.66041     1.85951     0.50776
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02784    -0.03557    -0.02799    -0.00233     0.00260     0.00063
  in kB      -0.04461    -0.05698    -0.04484    -0.00373     0.00416     0.00101
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.051       0.031      -0.002       0.025       0.007

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.518E+01 0.190E+02 -.580E+01   -.646E+01 -.236E+02 0.723E+01   0.128E+01 0.468E+01 -.143E+01   0.245E-04 0.911E-04 -.225E-04
   -.518E+01 -.190E+02 0.580E+01   0.646E+01 0.236E+02 -.723E+01   -.128E+01 -.468E+01 0.143E+01   0.324E-04 0.117E-03 -.314E-04
 -----------------------------------------------------------------------------------------------
   -.779E-04 -.284E-03 0.793E-04   0.000E+00 0.000E+00 0.000E+00   -.839E-05 -.307E-04 0.715E-05   0.569E-04 0.209E-03 -.539E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90525      4.65303      5.10611         0.000763      0.002828     -0.000711
      5.09475      5.34697      4.89389        -0.000792     -0.002933      0.000744
 -----------------------------------------------------------------------------------
    total drift:                               -0.000029     -0.000106      0.000032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243024 eV

  energy  without entropy=       -6.77243024  energy(sigma->0) =       -6.77243024
 d Force = 0.1575019E-05[ 0.179E-05, 0.136E-05]  d Energy = 0.2734474E-05-0.116E-05
 d Force = 0.5676822E-05[ 0.419E-02,-0.417E-02]  d Ewald  = 0.5678278E-05-0.146E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1559: real time      0.1560


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.025327
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.90 K)
  nose potential ES     =        -0.001094
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0756: real time      0.0756
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3662: real time      1.3678


--------------------------------------- Ionic step       90  -------------------------------------------




--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0747
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1189: real time      0.1190
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4382: real time      0.4386

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5739811E-06  (-0.2544681E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.33756E-04    rms(broyden)= 0.33643E-04
  rms(prec ) = 0.50469E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542930
  -Hartree energ DENC   =       -27.44121207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254742
  PAW double counting   =        23.34892567      -23.40031580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149164
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243069 eV

  energy without entropy =       -6.77243069  energy(sigma->0) =       -6.77243069


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0427: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1652: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3670151E-06  (-0.7034327E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542930
  -Hartree energ DENC   =       -27.44126872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255533
  PAW double counting   =        23.34899205      -23.40038242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144302
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243106 eV

  energy without entropy =       -6.77243106  energy(sigma->0) =       -6.77243106


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5941       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3854     alpha+bet : -0.0552

 val. band max:      -10.3057215095   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1729027187   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1328187908
 Fermi energy:       -10.2277848730

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1729      0.00000
      3       0.3789      0.00000
      4       0.9532      0.00000
      5       0.9569      0.00000
      6       1.3542      0.00000
      7       1.3575      0.00000
      8       1.3827      0.00000
      9       1.9169      0.00000
     10       2.2490      0.00000
     11       2.2724      0.00000
     12       2.7062      0.00000
     13       2.7190      0.00000
     14       2.7445      0.00000
     15       2.8393      0.00000
     16       2.8667      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.003  -0.002
 -4.036  -6.870  -0.017   0.005  -0.005
 -0.008  -0.017  -0.322  -0.006   0.005
  0.003   0.005  -0.006  -0.337  -0.002
 -0.002  -0.005   0.005  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.342  -0.113   0.093
 -0.410   0.058  -0.048   0.016  -0.013
  0.342  -0.048   0.040  -0.013   0.011
 -0.113   0.016  -0.013   0.004  -0.004
  0.093  -0.013   0.011  -0.004   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1414: real time      0.1415
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1220: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.51964    13.53256    -0.96749     4.41957    -5.33157    -1.45589
  Hartree     8.53707    10.30232     8.60181     0.50898    -0.61401    -0.16768
  E(xc)      -5.96462    -5.79249    -5.95830     0.05079    -0.06126    -0.01673
  Local     -16.38099   -27.02478   -16.77144    -3.10711     3.74828     1.02354
  n-local    -5.41651    -6.15787    -5.44372    -0.21878     0.26393     0.07203
  augment     0.27334     0.21766     0.27136    -0.01643     0.01981     0.00541
  Kinetic    20.43373    14.87736    20.22993    -1.63930     1.97758     0.53998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02787    -0.03550    -0.02811    -0.00229     0.00275     0.00067
  in kB      -0.04465    -0.05687    -0.04504    -0.00366     0.00440     0.00108
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.050       0.029      -0.002       0.026       0.007

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.515E+01 0.188E+02 -.621E+01   -.642E+01 -.235E+02 0.774E+01   0.127E+01 0.465E+01 -.153E+01   -.198E-04 -.815E-04 0.212E-04
   -.515E+01 -.188E+02 0.621E+01   0.642E+01 0.235E+02 -.774E+01   -.127E+01 -.465E+01 0.153E+01   -.277E-04 -.979E-04 0.354E-04
 -----------------------------------------------------------------------------------------------
   0.639E-04 0.239E-03 -.758E-04   0.000E+00 0.000E+00 0.000E+00   0.673E-05 0.260E-04 -.769E-05   -.475E-04 -.179E-03 0.566E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90586      4.65523      5.11357         0.000796      0.002908     -0.000788
      5.09414      5.34477      4.88643        -0.000773     -0.002822      0.000761
 -----------------------------------------------------------------------------------
    total drift:                                0.000023      0.000086     -0.000027


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243106 eV

  energy  without entropy=       -6.77243106  energy(sigma->0) =       -6.77243106
 d Force = 0.2400329E-05[ 0.202E-05, 0.278E-05]  d Energy = 0.8124977E-06 0.159E-05
 d Force = 0.5858017E-05[ 0.415E-02,-0.414E-02]  d Ewald  = 0.5859514E-05-0.150E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1564: real time      0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.025138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.71 K)
  nose potential ES     =        -0.000898
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0751: real time      0.0751
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3523: real time      1.3542


--------------------------------------- Ionic step       91  -------------------------------------------




--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0775
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1182: real time      0.1183
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4405: real time      0.4407

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4888324E-07  (-0.3508752E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.21169E-04    rms(broyden)= 0.21012E-04
  rms(prec ) = 0.49843E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542330
  -Hartree energ DENC   =       -27.44127158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255771
  PAW double counting   =        23.34851542      -23.39990557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143644
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243074 eV

  energy without entropy =       -6.77243074  energy(sigma->0) =       -6.77243074


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7156573E-06  (-0.1170691E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542330
  -Hartree energ DENC   =       -27.44118139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254368
  PAW double counting   =        23.34838695      -23.39977664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151378
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243145 eV

  energy without entropy =       -6.77243145  energy(sigma->0) =       -6.77243145


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3893     alpha+bet : -0.0552

 val. band max:      -10.3057568897   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1765856749   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1291712148
 Fermi energy:       -10.2278278258

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1766      0.00000
      3       0.3793      0.00000
      4       0.9511      0.00000
      5       0.9551      0.00000
      6       1.3472      0.00000
      7       1.3520      0.00000
      8       1.3808      0.00000
      9       1.9167      0.00000
     10       2.2386      0.00000
     11       2.2674      0.00000
     12       2.7082      0.00000
     13       2.7161      0.00000
     14       2.7397      0.00000
     15       2.8293      0.00000
     16       2.8654      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.003  -0.002
 -4.036  -6.870  -0.017   0.006  -0.005
 -0.008  -0.017  -0.322  -0.006   0.005
  0.003   0.006  -0.006  -0.337  -0.002
 -0.002  -0.005   0.005  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.340  -0.120   0.093
 -0.410   0.058  -0.048   0.017  -0.013
  0.340  -0.048   0.040  -0.014   0.011
 -0.120   0.017  -0.014   0.005  -0.004
  0.093  -0.013   0.011  -0.004   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1395: real time      0.1397
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1230: real time      0.1230
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.53619    13.31217    -0.73056     4.35948    -5.63958    -1.53992
  Hartree     8.53513    10.27648     8.62961     0.50206    -0.64949    -0.17736
  E(xc)      -5.96479    -5.79500    -5.95558     0.05010    -0.06480    -0.01769
  Local     -16.36930   -26.86894   -16.93899    -3.06487     3.96482     1.08263
  n-local    -5.41570    -6.14702    -5.45540    -0.21581     0.27917     0.07619
  augment     0.27341     0.21848     0.27052    -0.01620     0.02096     0.00572
  Kinetic    20.43985    14.95872    20.14248    -1.61701     2.09182     0.57115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02783    -0.03536    -0.02818    -0.00225     0.00290     0.00072
  in kB      -0.04459    -0.05665    -0.04516    -0.00360     0.00464     0.00115
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.049       0.027      -0.002       0.028       0.007

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.511E+01 0.187E+02 -.661E+01   -.637E+01 -.233E+02 0.824E+01   0.126E+01 0.462E+01 -.163E+01   0.120E-04 0.345E-04 -.173E-04
   -.511E+01 -.187E+02 0.661E+01   0.637E+01 0.233E+02 -.824E+01   -.126E+01 -.462E+01 0.163E+01   0.145E-04 0.642E-04 -.119E-04
 -----------------------------------------------------------------------------------------------
   -.349E-04 -.128E-03 0.356E-04   0.000E+00 0.000E+00 0.000E+00   -.427E-05 -.153E-04 0.222E-05   0.265E-04 0.987E-04 -.292E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90650      4.65758      5.12095         0.000784      0.002835     -0.000894
      5.09350      5.34242      4.87905        -0.000797     -0.002880      0.000902
 -----------------------------------------------------------------------------------
    total drift:                               -0.000013     -0.000045      0.000009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243145 eV

  energy  without entropy=       -6.77243145  energy(sigma->0) =       -6.77243145
 d Force = 0.2075961E-05[ 0.115E-05, 0.300E-05]  d Energy = 0.3975255E-06 0.168E-05
 d Force = 0.5995232E-05[ 0.412E-02,-0.411E-02]  d Ewald  = 0.5996757E-05-0.153E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1557: real time      0.1558


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.024961
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.66 K)
  nose potential ES     =        -0.000714
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0738: real time      0.0738
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3524: real time      1.3542


--------------------------------------- Ionic step       92  -------------------------------------------




--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0585: real time      0.0585
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1190: real time      0.1190
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4414: real time      0.4415

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2233799E-05  (-0.3840122E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.13669E-04    rms(broyden)= 0.13452E-04
  rms(prec ) = 0.37633E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541721
  -Hartree energ DENC   =       -27.44113303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253589
  PAW double counting   =        23.34757919      -23.39896850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155015
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243297 eV

  energy without entropy =       -6.77243297  energy(sigma->0) =       -6.77243297


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1662: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5451680E-06  (-0.2111825E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541721
  -Hartree energ DENC   =       -27.44119665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254482
  PAW double counting   =        23.34769262      -23.39908234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149559
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243352 eV

  energy without entropy =       -6.77243352  energy(sigma->0) =       -6.77243352


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3870     alpha+bet : -0.0552

 val. band max:      -10.3057477966   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1743327274   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1314150692
 Fermi energy:       -10.2278050992

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1743      0.00000
      3       0.3799      0.00000
      4       0.9518      0.00000
      5       0.9550      0.00000
      6       1.3503      0.00000
      7       1.3554      0.00000
      8       1.3829      0.00000
      9       1.9195      0.00000
     10       2.2424      0.00000
     11       2.2704      0.00000
     12       2.7098      0.00000
     13       2.7174      0.00000
     14       2.7397      0.00000
     15       2.8325      0.00000
     16       2.8677      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.003  -0.002
 -4.036  -6.870  -0.016   0.006  -0.004
 -0.008  -0.016  -0.322  -0.006   0.004
  0.003   0.006  -0.006  -0.336  -0.002
 -0.002  -0.004   0.004  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.337  -0.127   0.092
 -0.410   0.058  -0.048   0.018  -0.013
  0.337  -0.048   0.039  -0.015   0.011
 -0.127   0.018  -0.015   0.006  -0.004
  0.092  -0.013   0.011  -0.004   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1406: real time      0.1406
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1225: real time      0.1226
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.55358    13.08040    -0.48140     4.29631    -5.93691    -1.62103
  Hartree     8.53309    10.24930     8.65883     0.49479    -0.68373    -0.18670
  E(xc)      -5.96499    -5.79765    -5.95273     0.04937    -0.06822    -0.01863
  Local     -16.35699   -26.70505   -17.11518    -3.02046     4.17385     1.13965
  n-local    -5.41484    -6.13560    -5.46768    -0.21268     0.29389     0.08021
  augment     0.27348     0.21933     0.26959    -0.01597     0.02206     0.00602
  Kinetic    20.44628    15.04429    20.05051    -1.59358     2.20211     0.60124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02781    -0.03524    -0.02832    -0.00221     0.00305     0.00076
  in kB      -0.04455    -0.05645    -0.04537    -0.00355     0.00489     0.00122
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.048       0.026      -0.001       0.029       0.008

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.507E+01 0.186E+02 -.701E+01   -.633E+01 -.232E+02 0.874E+01   0.125E+01 0.459E+01 -.173E+01   -.342E-05 -.202E-04 0.184E-05
   -.507E+01 -.186E+02 0.701E+01   0.633E+01 0.232E+02 -.874E+01   -.125E+01 -.459E+01 0.173E+01   -.165E-05 0.460E-05 0.631E-05
 -----------------------------------------------------------------------------------------------
   0.541E-05 0.168E-04 -.761E-05   0.000E+00 0.000E+00 0.000E+00   0.853E-06 0.267E-05 -.123E-05   -.507E-05 -.156E-04 0.815E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90719      4.66006      5.12826         0.000807      0.002879     -0.001051
      5.09281      5.33994      4.87174        -0.000805     -0.002875      0.001050
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243352 eV

  energy  without entropy=       -6.77243352  energy(sigma->0) =       -6.77243352
 d Force = 0.1085883E-05[ 0.324E-07, 0.214E-05]  d Energy = 0.2063310E-05-0.977E-06
 d Force = 0.6088326E-05[ 0.410E-02,-0.408E-02]  d Ewald  = 0.6089877E-05-0.155E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1578: real time      0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772434  see above
  kinetic energy EKIN   =         0.024799
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.78 K)
  nose potential ES     =        -0.000544
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0753: real time      0.0760
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3591: real time      1.3615


--------------------------------------- Ionic step       93  -------------------------------------------




--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1185: real time      0.1185
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4337: real time      0.4339

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3351908E-05  (-0.5224812E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.81420E-05    rms(broyden)= 0.77850E-05
  rms(prec ) = 0.99620E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541107
  -Hartree energ DENC   =       -27.44127708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255379
  PAW double counting   =        23.34661234      -23.39800262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142025
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243632 eV

  energy without entropy =       -6.77243632  energy(sigma->0) =       -6.77243632


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2290786E-07  (-0.1416925E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541107
  -Hartree energ DENC   =       -27.44124276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254875
  PAW double counting   =        23.34653417      -23.39792421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144979
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243635 eV

  energy without entropy =       -6.77243635  energy(sigma->0) =       -6.77243635


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3747     alpha+bet : -0.0552

 val. band max:      -10.3057248947   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1633043580   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1424205367
 Fermi energy:       -10.2277148511

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1633      0.00000
      3       0.3802      0.00000
      4       0.9564      0.00000
      5       0.9592      0.00000
      6       1.3531      0.00000
      7       1.3816      0.00000
      8       1.3967      0.00000
      9       1.9189      0.00000
     10       2.2850      0.00000
     11       2.2915      0.00000
     12       2.7089      0.00000
     13       2.7240      0.00000
     14       2.7518      0.00000
     15       2.8451      0.00000
     16       2.8791      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.003  -0.002
 -4.036  -6.870  -0.016   0.007  -0.004
 -0.008  -0.016  -0.323  -0.006   0.004
  0.003   0.007  -0.006  -0.336  -0.002
 -0.002  -0.004   0.004  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.335  -0.134   0.091
 -0.410   0.058  -0.047   0.019  -0.013
  0.335  -0.047   0.039  -0.016   0.011
 -0.134   0.019  -0.016   0.006  -0.004
  0.091  -0.013   0.011  -0.004   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1483: real time      0.1484
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1225: real time      0.1225
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.57179    12.83770    -0.22051     4.23016    -6.22323    -1.69912
  Hartree     8.53095    10.22082     8.68942     0.48717    -0.71670    -0.19569
  E(xc)      -5.96521    -5.80043    -5.94976     0.04861    -0.07151    -0.01952
  Local     -16.34411   -26.53341   -17.29966    -2.97395     4.37514     1.19455
  n-local    -5.41394    -6.12363    -5.48052    -0.20940     0.30806     0.08408
  augment     0.27353     0.22021     0.26859    -0.01572     0.02312     0.00631
  Kinetic    20.45297    15.13387    19.95415    -1.56904     2.30832     0.63020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02784    -0.03512    -0.02855    -0.00217     0.00319     0.00080
  in kB      -0.04460    -0.05626    -0.04573    -0.00348     0.00511     0.00129
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.047       0.024      -0.001       0.030       0.008

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.503E+01 0.184E+02 -.741E+01   -.628E+01 -.230E+02 0.923E+01   0.124E+01 0.455E+01 -.183E+01   0.150E-05 0.556E-05 -.170E-05
   -.503E+01 -.184E+02 0.741E+01   0.628E+01 0.230E+02 -.923E+01   -.124E+01 -.455E+01 0.183E+01   -.361E-05 -.137E-04 0.412E-05
 -----------------------------------------------------------------------------------------------
   0.331E-05 0.133E-04 -.726E-05   0.000E+00 0.000E+00 0.000E+00   -.195E-07 0.731E-06 -.888E-06   -.212E-05 -.813E-05 0.242E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90790      4.66268      5.13549         0.000805      0.002853     -0.001166
      5.09210      5.33732      4.86451        -0.000804     -0.002847      0.001160
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000006     -0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243635 eV

  energy  without entropy=       -6.77243635  energy(sigma->0) =       -6.77243635
 d Force = 0.1556249E-06[-0.730E-06, 0.104E-05]  d Energy = 0.2829648E-05-0.267E-05
 d Force = 0.6137739E-05[ 0.407E-02,-0.406E-02]  d Ewald  = 0.6139300E-05-0.156E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1553: real time      0.1553


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772436  see above
  kinetic energy EKIN   =         0.024653
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.08 K)
  nose potential ES     =        -0.000391
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0768: real time      0.0768
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3563: real time      1.3580


--------------------------------------- Ionic step       94  -------------------------------------------




--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1219: real time      0.1220
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4365: real time      0.4366

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4971192E-05  (-0.5881889E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.12929E-04    rms(broyden)= 0.12719E-04
  rms(prec ) = 0.47152E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540492
  -Hartree energ DENC   =       -27.44120213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254634
  PAW double counting   =        23.34495704      -23.39634666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147729
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243135 eV

  energy without entropy =       -6.77243135  energy(sigma->0) =       -6.77243135


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0422: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7664518E-06  (-0.7062209E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540492
  -Hartree energ DENC   =       -27.44123613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255072
  PAW double counting   =        23.34502448      -23.39641430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144824
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243212 eV

  energy without entropy =       -6.77243212  energy(sigma->0) =       -6.77243212


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3908     alpha+bet : -0.0552

 val. band max:      -10.3057241224   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1773453967   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1283787258
 Fermi energy:       -10.2278303001

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1773      0.00000
      3       0.3790      0.00000
      4       0.9519      0.00000
      5       0.9569      0.00000
      6       1.3292      0.00000
      7       1.3647      0.00000
      8       1.3832      0.00000
      9       1.8827      0.00000
     10       2.2642      0.00000
     11       2.2827      0.00000
     12       2.6947      0.00000
     13       2.7193      0.00000
     14       2.7494      0.00000
     15       2.8134      0.00000
     16       2.8594      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.003  -0.002
 -4.036  -6.870  -0.016   0.007  -0.004
 -0.008  -0.016  -0.323  -0.007   0.004
  0.003   0.007  -0.007  -0.336  -0.002
 -0.002  -0.004   0.004  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.332  -0.142   0.091
 -0.410   0.058  -0.047   0.020  -0.013
  0.332  -0.047   0.038  -0.016   0.010
 -0.142   0.020  -0.016   0.007  -0.004
  0.091  -0.013   0.010  -0.004   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1488: real time      0.1488
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1119
    FORHAR:  cpu time      0.0164: real time      0.0163
    MIXING:  cpu time      0.1212: real time      0.1212
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.59078    12.58450     0.05168     4.16116    -6.49824    -1.77412
  Hartree     8.52872    10.19113     8.72135     0.47923    -0.74838    -0.20433
  E(xc)      -5.96542    -5.80332    -5.94665     0.04782    -0.07467    -0.02039
  Local     -16.33068   -26.35437   -17.49214    -2.92545     4.56848     1.24728
  n-local    -5.41300    -6.11116    -5.49393    -0.20598     0.32167     0.08779
  augment     0.27359     0.22115     0.26754    -0.01547     0.02415     0.00659
  Kinetic    20.46000    15.22736    19.85367    -1.54345     2.41033     0.65802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02782    -0.03496    -0.02873    -0.00214     0.00334     0.00085
  in kB      -0.04457    -0.05602    -0.04603    -0.00343     0.00535     0.00136
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.046       0.022      -0.001       0.032       0.009

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.499E+01 0.183E+02 -.780E+01   -.622E+01 -.228E+02 0.972E+01   0.123E+01 0.451E+01 -.192E+01   0.134E-05 0.157E-04 0.327E-05
   -.499E+01 -.183E+02 0.780E+01   0.622E+01 0.228E+02 -.972E+01   -.123E+01 -.451E+01 0.192E+01   0.139E-06 -.103E-04 -.776E-05
 -----------------------------------------------------------------------------------------------
   -.197E-05 -.726E-05 0.508E-05   0.000E+00 0.000E+00 0.000E+00   -.199E-06 -.704E-06 0.894E-06   0.148E-05 0.543E-05 -.449E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90866      4.66543      5.14264         0.000820      0.002870     -0.001220
      5.09134      5.33457      4.85736        -0.000821     -0.002873      0.001221
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000003      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243212 eV

  energy  without entropy=       -6.77243212  energy(sigma->0) =       -6.77243212
 d Force =-0.6146049E-07[-0.403E-06, 0.280E-06]  d Energy =-0.4227648E-05 0.417E-05
 d Force = 0.6144307E-05[ 0.405E-02,-0.404E-02]  d Ewald  = 0.6145874E-05-0.157E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1555: real time      0.1556


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772432  see above
  kinetic energy EKIN   =         0.024526
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.62 K)
  nose potential ES     =        -0.000258
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 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      0.0744: real time      0.0744
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3565: real time      1.3585


--------------------------------------- Ionic step       95  -------------------------------------------




--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1196: real time      0.1198
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4270: real time      0.4273

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1372702E-05  (-0.4807571E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.10254E-04    rms(broyden)= 0.99730E-05
  rms(prec ) = 0.39623E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539881
  -Hartree energ DENC   =       -27.44119710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254496
  PAW double counting   =        23.34334452      -23.39473417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147619
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243273 eV

  energy without entropy =       -6.77243273  energy(sigma->0) =       -6.77243273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0574
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1811: real time      0.1811

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6091686E-06  (-0.1418396E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418907 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539881
  -Hartree energ DENC   =       -27.44119932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254498
  PAW double counting   =        23.34337675      -23.39476639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147459
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243333 eV

  energy without entropy =       -6.77243333  energy(sigma->0) =       -6.77243333


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3886     alpha+bet : -0.0552

 val. band max:      -10.3057372970   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1750785450   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1306587520
 Fermi energy:       -10.2278219851

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1751      0.00000
      3       0.3800      0.00000
      4       0.9524      0.00000
      5       0.9567      0.00000
      6       1.3346      0.00000
      7       1.3680      0.00000
      8       1.3824      0.00000
      9       1.8887      0.00000
     10       2.2636      0.00000
     11       2.2815      0.00000
     12       2.6994      0.00000
     13       2.7199      0.00000
     14       2.7472      0.00000
     15       2.8219      0.00000
     16       2.8630      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.004  -0.002
 -4.036  -6.870  -0.016   0.007  -0.004
 -0.008  -0.016  -0.323  -0.007   0.004
  0.004   0.007  -0.007  -0.336  -0.002
 -0.002  -0.004   0.004  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.329  -0.149   0.090
 -0.410   0.058  -0.047   0.021  -0.013
  0.329  -0.047   0.037  -0.017   0.010
 -0.149   0.021  -0.017   0.008  -0.005
  0.090  -0.013   0.010  -0.005   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1483: real time      0.1483
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1212: real time      0.1212
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.61052    12.32120     0.33471     4.08943    -6.76169    -1.84595
  Hartree     8.52641    10.16025     8.75455     0.47097    -0.77872    -0.21260
  E(xc)      -5.96564    -5.80633    -5.94340     0.04699    -0.07770    -0.02121
  Local     -16.31672   -26.16818   -17.69228    -2.87501     4.75369     1.29778
  n-local    -5.41203    -6.09819    -5.50788    -0.20243     0.33470     0.09135
  augment     0.27367     0.22213     0.26647    -0.01520     0.02513     0.00686
  Kinetic    20.46729    15.32457    19.74919    -1.51684     2.50805     0.68466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02780    -0.03481    -0.02889    -0.00210     0.00347     0.00089
  in kB      -0.04454    -0.05576    -0.04629    -0.00336     0.00556     0.00143
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.045       0.020      -0.000       0.033       0.009

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.495E+01 0.181E+02 -.818E+01   -.617E+01 -.226E+02 0.102E+02   0.122E+01 0.447E+01 -.202E+01   -.255E-05 0.148E-06 0.102E-04
   -.495E+01 -.181E+02 0.818E+01   0.617E+01 0.226E+02 -.102E+02   -.122E+01 -.447E+01 0.202E+01   -.381E-06 -.106E-04 -.441E-05
 -----------------------------------------------------------------------------------------------
   0.376E-05 0.138E-04 -.788E-05   0.000E+00 0.000E+00 0.000E+00   0.388E-06 0.146E-05 -.118E-05   -.294E-05 -.105E-04 0.578E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90945      4.66832      5.14971         0.000827      0.002869     -0.001223
      5.09055      5.33168      4.85029        -0.000826     -0.002864      0.001219
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000005     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243333 eV

  energy  without entropy=       -6.77243333  energy(sigma->0) =       -6.77243333
 d Force = 0.6006631E-06[ 0.586E-06, 0.615E-06]  d Energy = 0.1215418E-05-0.615E-06
 d Force = 0.6108542E-05[ 0.403E-02,-0.402E-02]  d Ewald  = 0.6110106E-05-0.156E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1542: real time      0.1546


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772433  see above
  kinetic energy EKIN   =         0.024422
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.40 K)
  nose potential ES     =        -0.000147
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0006: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
    WAVPRE:  cpu time      0.0739: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3611: real time      1.3634


--------------------------------------- Ionic step       96  -------------------------------------------




--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0759
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1221: real time      0.1221
    MIXING:  cpu time      0.1218: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4361: real time      0.4363

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1167909E-05  (-0.2675892E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.25158E-04    rms(broyden)= 0.25056E-04
  rms(prec ) = 0.48465E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539277
  -Hartree energ DENC   =       -27.44131314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256669
  PAW double counting   =        23.34232212      -23.39371245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137631
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243389 eV

  energy without entropy =       -6.77243389  energy(sigma->0) =       -6.77243389


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0427: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6821488E-06  (-0.1488473E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539277
  -Hartree energ DENC   =       -27.44124759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255598
  PAW double counting   =        23.34210997      -23.39349990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143224
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243458 eV

  energy without entropy =       -6.77243458  energy(sigma->0) =       -6.77243458


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3891     alpha+bet : -0.0552

 val. band max:      -10.3057161197   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1761009936   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1296151261
 Fermi energy:       -10.2277796778

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1761      0.00000
      3       0.3794      0.00000
      4       0.9510      0.00000
      5       0.9556      0.00000
      6       1.3455      0.00000
      7       1.3547      0.00000
      8       1.3811      0.00000
      9       1.9161      0.00000
     10       2.2398      0.00000
     11       2.2674      0.00000
     12       2.7075      0.00000
     13       2.7175      0.00000
     14       2.7391      0.00000
     15       2.8293      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
 -2.342  -4.036  -0.008   0.004  -0.002
 -4.036  -6.870  -0.016   0.008  -0.004
 -0.008  -0.016  -0.324  -0.007   0.004
  0.004   0.008  -0.007  -0.335  -0.002
 -0.002  -0.004   0.004  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.326  -0.156   0.089
 -0.410   0.058  -0.046   0.022  -0.013
  0.326  -0.046   0.037  -0.017   0.010
 -0.156   0.022  -0.017   0.008  -0.005
  0.089  -0.013   0.010  -0.005   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1525: real time      0.1525
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1209: real time      0.1210
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.63099    12.04820     0.62818     4.01505    -7.01332    -1.91454
  Hartree     8.52401    10.12824     8.78894     0.46240    -0.80769    -0.22050
  E(xc)      -5.96589    -5.80946    -5.94006     0.04614    -0.08059    -0.02200
  Local     -16.30225   -25.97513   -17.89978    -2.82272     4.93058     1.34600
  n-local    -5.41102    -6.08473    -5.52232    -0.19875     0.34715     0.09475
  augment     0.27374     0.22316     0.26538    -0.01492     0.02607     0.00711
  Kinetic    20.47481    15.42528    19.64088    -1.48924     2.60136     0.71010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02783    -0.03470    -0.02904    -0.00204     0.00358     0.00093
  in kB      -0.04459    -0.05560    -0.04653    -0.00327     0.00573     0.00148
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.043       0.019       0.000       0.034       0.009

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.490E+01 0.180E+02 -.857E+01   -.611E+01 -.224E+02 0.107E+02   0.121E+01 0.443E+01 -.211E+01   0.118E-04 0.320E-04 -.276E-04
   -.490E+01 -.180E+02 0.857E+01   0.611E+01 0.224E+02 -.107E+02   -.121E+01 -.443E+01 0.211E+01   0.244E-05 0.184E-04 0.305E-06
 -----------------------------------------------------------------------------------------------
   -.192E-04 -.662E-04 0.358E-04   0.000E+00 0.000E+00 0.000E+00   -.207E-05 -.666E-05 0.445E-05   0.142E-04 0.504E-04 -.273E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91028      4.67134      5.15671         0.000820      0.002802     -0.001177
      5.08972      5.32866      4.84329        -0.000827     -0.002824      0.001190
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007     -0.000022      0.000013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243458 eV

  energy  without entropy=       -6.77243458  energy(sigma->0) =       -6.77243458
 d Force = 0.1699960E-05[ 0.180E-05, 0.160E-05]  d Energy = 0.1240889E-05 0.459E-06
 d Force = 0.6031541E-05[ 0.401E-02,-0.400E-02]  d Ewald  = 0.6042954E-05-0.114E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1552


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772435  see above
  kinetic energy EKIN   =         0.024341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.46 K)
  nose potential ES     =        -0.000059
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0778: real time      0.0778
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3670: real time      1.3686


--------------------------------------- Ionic step       97  -------------------------------------------




--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0775
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1277: real time      0.1277
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4420: real time      0.4422

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2381443E-05  (-0.4771680E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.32790E-04    rms(broyden)= 0.32701E-04
  rms(prec ) = 0.81401E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538686
  -Hartree energ DENC   =       -27.44098239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252283
  PAW double counting   =        23.34000111      -23.39138956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61165679
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243151 eV

  energy without entropy =       -6.77243151  energy(sigma->0) =       -6.77243151


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1317: real time      0.1317
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4173: real time      0.4175

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1442720E-05  (-0.1209888E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.21608E-04    rms(broyden)= 0.21601E-04
  rms(prec ) = 0.68256E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2573
  2.2573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538686
  -Hartree energ DENC   =       -27.44108468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253642
  PAW double counting   =        23.34032788      -23.39171701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156885
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243295 eV

  energy without entropy =       -6.77243295  energy(sigma->0) =       -6.77243295


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1251: real time      0.1252
    MIXING:  cpu time      0.1237: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4286: real time      0.4288

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4048457E-05  (-0.3706010E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.15155E-04    rms(broyden)= 0.15154E-04
  rms(prec ) = 0.41269E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5732
  0.9708  2.1755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538686
  -Hartree energ DENC   =       -27.44127446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255990
  PAW double counting   =        23.34091759      -23.39230790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140542
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243700 eV

  energy without entropy =       -6.77243700  energy(sigma->0) =       -6.77243700


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1242: real time      0.1242
    MIXING:  cpu time      0.1246: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      0.4212: real time      0.4213

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2080647E-05  (-0.1924889E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.59988E-05    rms(broyden)= 0.59987E-05
  rms(prec ) = 0.21581E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2035
  6.4818  0.9534  2.1753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538686
  -Hartree energ DENC   =       -27.44122141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254958
  PAW double counting   =        23.34070066      -23.39209044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145076
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243908 eV

  energy without entropy =       -6.77243908  energy(sigma->0) =       -6.77243908


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0573
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1239: real time      0.1240
    MIXING:  cpu time      0.1252: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time      0.4234: real time      0.4235

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1638911E-05  (-0.5701704E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.30313E-05    rms(broyden)= 0.30312E-05
  rms(prec ) = 0.39768E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3402
  8.1767  1.0375  2.0733  2.0733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538686
  -Hartree energ DENC   =       -27.44120133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254444
  PAW double counting   =        23.34060600      -23.39199553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146759
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244072 eV

  energy without entropy =       -6.77244072  energy(sigma->0) =       -6.77244072


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0567
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1664: real time      0.1665

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3099778E-07  (-0.3417355E-10)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538686
  -Hartree energ DENC   =       -27.44120704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254515
  PAW double counting   =        23.34064050      -23.39203018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146247
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244075 eV

  energy without entropy =       -6.77244075  energy(sigma->0) =       -6.77244075


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3743     alpha+bet : -0.0552

 val. band max:      -10.3057312343   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1629174618   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1428137725
 Fermi energy:       -10.2277238249

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1629      0.00000
      3       0.3788      0.00000
      4       0.9570      0.00000
      5       0.9621      0.00000
      6       1.3567      0.00000
      7       1.3851      0.00000
      8       1.3923      0.00000
      9       1.9151      0.00000
     10       2.2872      0.00000
     11       2.2885      0.00000
     12       2.7030      0.00000
     13       2.7253      0.00000
     14       2.7547      0.00000
     15       2.8527      0.00000
     16       2.8786      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.004  -0.002
 -4.036  -6.870  -0.016   0.008  -0.004
 -0.008  -0.016  -0.324  -0.008   0.004
  0.004   0.008  -0.008  -0.335  -0.002
 -0.002  -0.004   0.004  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.323  -0.162   0.088
 -0.410   0.058  -0.046   0.023  -0.012
  0.323  -0.046   0.036  -0.018   0.010
 -0.162   0.023  -0.018   0.009  -0.005
  0.088  -0.012   0.010  -0.005   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1459: real time      0.1459
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1112: real time      0.1113
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1256: real time      0.1256
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.65215    11.76585     0.93168     3.93813    -7.25289    -1.97982
  Hartree     8.52153    10.09512     8.82455     0.45354    -0.83529    -0.22802
  E(xc)      -5.96612    -5.81268    -5.93658     0.04525    -0.08334    -0.02275
  Local     -16.28728   -25.77548   -18.11440    -2.76865     5.09902     1.39191
  n-local    -5.40998    -6.07083    -5.53728    -0.19494     0.35901     0.09798
  augment     0.27383     0.22423     0.26428    -0.01463     0.02697     0.00736
  Kinetic    20.48265    15.52954    19.52884    -1.46072     2.69024     0.73432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02778    -0.03450    -0.02917    -0.00201     0.00372     0.00097
  in kB      -0.04451    -0.05527    -0.04673    -0.00321     0.00596     0.00156
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.044      -0.042       0.017       0.000       0.035       0.010

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.486E+01 0.178E+02 -.895E+01   -.605E+01 -.222E+02 0.112E+02   0.120E+01 0.439E+01 -.221E+01   0.935E-06 0.329E-05 -.209E-05
   -.486E+01 -.178E+02 0.895E+01   0.605E+01 0.222E+02 -.112E+02   -.120E+01 -.439E+01 0.221E+01   0.485E-06 0.121E-05 -.411E-06
 -----------------------------------------------------------------------------------------------
   -.110E-05 -.349E-05 0.118E-05   0.000E+00 0.000E+00 0.000E+00   -.169E-06 -.389E-06 0.809E-08   0.142E-05 0.450E-05 -.250E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91115      4.67449      5.16364         0.000826      0.002777     -0.001187
      5.08885      5.32551      4.83636        -0.000825     -0.002777      0.001186
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244075 eV

  energy  without entropy=       -6.77244075  energy(sigma->0) =       -6.77244075
 d Force = 0.2654863E-05[ 0.252E-05, 0.279E-05]  d Energy = 0.6178141E-05-0.352E-05
 d Force = 0.5914145E-05[ 0.400E-02,-0.399E-02]  d Ewald  = 0.5915678E-05-0.153E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1563: real time      0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772441  see above
  kinetic energy EKIN   =         0.024284
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.81 K)
  nose potential ES     =         0.000003
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
    WAVPRE:  cpu time      0.0784: real time      0.0784
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      3.0583: real time      3.0605


--------------------------------------- Ionic step       98  -------------------------------------------




--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0770
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1261: real time      0.1261
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4410: real time      0.4411

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6562983E-05  (-0.9704449E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.25278E-04    rms(broyden)= 0.25206E-04
  rms(prec ) = 0.81643E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538110
  -Hartree energ DENC   =       -27.44134331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257024
  PAW double counting   =        23.34010723      -23.39149765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61133819
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243416 eV

  energy without entropy =       -6.77243416  energy(sigma->0) =       -6.77243416


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1233: real time      0.1233
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4108: real time      0.4109

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1487445E-05  (-0.2204913E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.20620E-04    rms(broyden)= 0.20615E-04
  rms(prec ) = 0.71632E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5715
  1.5715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538110
  -Hartree energ DENC   =       -27.44134861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256989
  PAW double counting   =        23.34002673      -23.39141706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61133413
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243565 eV

  energy without entropy =       -6.77243565  energy(sigma->0) =       -6.77243565


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1274: real time      0.1274
    MIXING:  cpu time      0.1220: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4142: real time      0.4144

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4692834E-05  (-0.4317837E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.14414E-04    rms(broyden)= 0.14413E-04
  rms(prec ) = 0.40219E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6859
  0.9682  2.4037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538110
  -Hartree energ DENC   =       -27.44115043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253753
  PAW double counting   =        23.33947106      -23.39086006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150596
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244034 eV

  energy without entropy =       -6.77244034  energy(sigma->0) =       -6.77244034


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0574: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1214: real time      0.1214
    MIXING:  cpu time      0.1225: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4246: real time      0.4252

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2079486E-05  (-0.2057892E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.16367E-04    rms(broyden)= 0.16367E-04
  rms(prec ) = 0.27264E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2582
  6.5224  1.0078  2.2444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538110
  -Hartree energ DENC   =       -27.44111117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253068
  PAW double counting   =        23.33940354      -23.39079237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154062
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244242 eV

  energy without entropy =       -6.77244242  energy(sigma->0) =       -6.77244242


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1271: real time      0.1272
    MIXING:  cpu time      0.1251: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time      0.4244: real time      0.4246

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1302632E-05  (-0.4743722E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.27653E-05    rms(broyden)= 0.27648E-05
  rms(prec ) = 0.41621E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8298
  7.0226  1.9307  0.9915  1.3743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538110
  -Hartree energ DENC   =       -27.44121051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254537
  PAW double counting   =        23.33977440      -23.39116414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145636
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244372 eV

  energy without entropy =       -6.77244372  energy(sigma->0) =       -6.77244372


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1661: real time      0.1662

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3998798E-07  (-0.2712852E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538110
  -Hartree energ DENC   =       -27.44119881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254374
  PAW double counting   =        23.33972926      -23.39111887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146660
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244376 eV

  energy without entropy =       -6.77244376  energy(sigma->0) =       -6.77244376


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3756     alpha+bet : -0.0552

 val. band max:      -10.3057332989   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1635995327   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1421337662
 Fermi energy:       -10.2277421047

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1636      0.00000
      3       0.3805      0.00000
      4       0.9556      0.00000
      5       0.9581      0.00000
      6       1.3692      0.00000
      7       1.3713      0.00000
      8       1.3891      0.00000
      9       1.9279      0.00000
     10       2.2705      0.00000
     11       2.2817      0.00000
     12       2.7111      0.00000
     13       2.7226      0.00000
     14       2.7458      0.00000
     15       2.8595      0.00000
     16       2.8759      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.004  -0.002
 -4.036  -6.870  -0.016   0.008  -0.004
 -0.008  -0.016  -0.324  -0.008   0.004
  0.004   0.008  -0.008  -0.335  -0.002
 -0.002  -0.004   0.004  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.320  -0.169   0.087
 -0.410   0.058  -0.045   0.024  -0.012
  0.320  -0.045   0.035  -0.019   0.010
 -0.169   0.024  -0.019   0.010  -0.005
  0.087  -0.012   0.010  -0.005   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1400: real time      0.1401
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1131: real time      0.1131
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1261: 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      -1.67398    11.47454     1.24483     3.85878    -7.48017    -2.04174
  Hartree     8.51897    10.06096     8.86127     0.44440    -0.86146    -0.23515
  E(xc)      -5.96637    -5.81601    -5.93299     0.04434    -0.08596    -0.02346
  Local     -16.27184   -25.56948   -18.33584    -2.71286     5.25880     1.43544
  n-local    -5.40890    -6.05648    -5.55270    -0.19101     0.37026     0.10105
  augment     0.27392     0.22533     0.26315    -0.01434     0.02782     0.00759
  Kinetic    20.49071    15.63708    19.41325    -1.43128     2.77454     0.75729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02775    -0.03431    -0.02929    -0.00196     0.00383     0.00101
  in kB      -0.04446    -0.05497    -0.04694    -0.00314     0.00614     0.00161
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.041       0.015       0.001       0.036       0.010

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.481E+01 0.176E+02 -.932E+01   -.599E+01 -.220E+02 0.116E+02   0.119E+01 0.435E+01 -.230E+01   -.183E-06 -.469E-06 0.659E-06
   -.481E+01 -.176E+02 0.932E+01   0.599E+01 0.220E+02 -.116E+02   -.119E+01 -.435E+01 0.230E+01   0.237E-06 0.172E-05 -.111E-05
 -----------------------------------------------------------------------------------------------
   -.255E-06 -.188E-05 0.919E-06   0.000E+00 0.000E+00 0.000E+00   0.898E-08 -.349E-06 0.130E-06   0.535E-07 0.126E-05 -.454E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91205      4.67778      5.17049         0.000818      0.002695     -0.001222
      5.08795      5.32222      4.82951        -0.000818     -0.002696      0.001222
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244376 eV

  energy  without entropy=       -6.77244376  energy(sigma->0) =       -6.77244376
 d Force = 0.2973537E-05[ 0.245E-05, 0.349E-05]  d Energy = 0.3008403E-05-0.349E-07
 d Force = 0.5757058E-05[ 0.399E-02,-0.398E-02]  d Ewald  = 0.5758566E-05-0.151E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1559: real time      0.1560


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772444  see above
  kinetic energy EKIN   =         0.024252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.44 K)
  nose potential ES     =         0.000040
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0794: real time      0.0794
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      3.0381: real time      3.0408


--------------------------------------- Ionic step       99  -------------------------------------------




--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0761
    SETDIJ:  cpu time      0.0673: real time      0.0673
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1238: real time      0.1238
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4465: real time      0.4467

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6378973E-06  (-0.5690151E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.12903E-04    rms(broyden)= 0.12704E-04
  rms(prec ) = 0.28358E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537553
  -Hartree energ DENC   =       -27.44118476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254477
  PAW double counting   =        23.33929972      -23.39068912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147693
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244436 eV

  energy without entropy =       -6.77244436  energy(sigma->0) =       -6.77244436


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3552454E-06  (-0.1647466E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537553
  -Hartree energ DENC   =       -27.44110482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253257
  PAW double counting   =        23.33918135      -23.39057040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154537
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244471 eV

  energy without entropy =       -6.77244471  energy(sigma->0) =       -6.77244471


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3848     alpha+bet : -0.0552

 val. band max:      -10.3057726845   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1718584092   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1339142753
 Fermi energy:       -10.2278058850

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1719      0.00000
      3       0.3802      0.00000
      4       0.9524      0.00000
      5       0.9558      0.00000
      6       1.3504      0.00000
      7       1.3623      0.00000
      8       1.3845      0.00000
      9       1.9204      0.00000
     10       2.2465      0.00000
     11       2.2719      0.00000
     12       2.7096      0.00000
     13       2.7196      0.00000
     14       2.7396      0.00000
     15       2.8379      0.00000
     16       2.8717      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.004  -0.002
 -4.036  -6.870  -0.015   0.009  -0.004
 -0.008  -0.015  -0.324  -0.008   0.004
  0.004   0.009  -0.008  -0.334  -0.002
 -0.002  -0.004   0.004  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.316  -0.176   0.086
 -0.410   0.058  -0.045   0.025  -0.012
  0.316  -0.045   0.035  -0.019   0.009
 -0.176   0.025  -0.019   0.011  -0.005
  0.086  -0.012   0.009  -0.005   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1382: real time      0.1382
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1133: real time      0.1134
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1236: real time      0.1237
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.69646    11.17460     1.56723     3.77708    -7.69491    -2.10022
  Hartree     8.51635    10.02580     8.89909     0.43500    -0.88619    -0.24189
  E(xc)      -5.96661    -5.81943    -5.92929     0.04340    -0.08842    -0.02413
  Local     -16.25596   -25.35740   -18.56383    -2.65542     5.40977     1.47655
  n-local    -5.40780    -6.04171    -5.56858    -0.18696     0.38088     0.10395
  augment     0.27400     0.22646     0.26198    -0.01404     0.02861     0.00780
  Kinetic    20.49903    15.74781    19.29427    -1.40097     2.85419     0.77898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02771    -0.03413    -0.02938    -0.00192     0.00392     0.00104
  in kB      -0.04440    -0.05468    -0.04708    -0.00308     0.00629     0.00166
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.039       0.014       0.001       0.037       0.010

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.476E+01 0.174E+02 -.969E+01   -.593E+01 -.217E+02 0.121E+02   0.117E+01 0.430E+01 -.239E+01   -.916E-05 -.397E-04 0.163E-04
   -.476E+01 -.174E+02 0.969E+01   0.593E+01 0.217E+02 -.121E+02   -.117E+01 -.430E+01 0.239E+01   0.942E-06 0.904E-05 0.794E-06
 -----------------------------------------------------------------------------------------------
   0.111E-04 0.406E-04 -.244E-04   0.000E+00 0.000E+00 0.000E+00   0.112E-05 0.416E-05 -.293E-05   -.821E-05 -.307E-04 0.171E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91299      4.68120      5.17726         0.000813      0.002619     -0.001299
      5.08701      5.31880      4.82274        -0.000809     -0.002605      0.001289
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000014     -0.000010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244471 eV

  energy  without entropy=       -6.77244471  energy(sigma->0) =       -6.77244471
 d Force = 0.2629633E-05[ 0.185E-05, 0.341E-05]  d Energy = 0.9531547E-06 0.168E-05
 d Force = 0.5561255E-05[ 0.399E-02,-0.398E-02]  d Ewald  = 0.5562731E-05-0.148E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1568: real time      0.1568


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772445  see above
  kinetic energy EKIN   =         0.024245
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.35 K)
  nose potential ES     =         0.000051
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0760: real time      0.0760
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3623: real time      1.3640


--------------------------------------- Ionic step      100  -------------------------------------------




--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1175: real time      0.1175
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4318: real time      0.4319

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2592583E-05  (-0.5594804E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.22629E-04    rms(broyden)= 0.22500E-04
  rms(prec ) = 0.61334E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537021
  -Hartree energ DENC   =       -27.44099910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252331
  PAW double counting   =        23.33920964      -23.39059824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61163401
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244177 eV

  energy without entropy =       -6.77244177  energy(sigma->0) =       -6.77244177


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0663: real time      0.0662
     EDDAV:  cpu time      0.0429: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1198: real time      0.1198
    MIXING:  cpu time      0.1215: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4074: real time      0.4076

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1037953E-05  (-0.3162260E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.13405E-04    rms(broyden)= 0.13394E-04
  rms(prec ) = 0.50807E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4514
  1.4514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537021
  -Hartree energ DENC   =       -27.44112579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254091
  PAW double counting   =        23.33946023      -23.39084956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152524
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244280 eV

  energy without entropy =       -6.77244280  energy(sigma->0) =       -6.77244280


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0499: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1311: real time      0.1311
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4232: real time      0.4234

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2001163E-05  (-0.7768648E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.83879E-05    rms(broyden)= 0.83866E-05
  rms(prec ) = 0.36472E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1276
  1.1489  3.1062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537021
  -Hartree energ DENC   =       -27.44120425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255019
  PAW double counting   =        23.33957852      -23.39096828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145761
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244481 eV

  energy without entropy =       -6.77244481  energy(sigma->0) =       -6.77244481


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1305: real time      0.1305
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4153: real time      0.4155

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3247233E-05  (-0.6250676E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.76100E-05    rms(broyden)= 0.76097E-05
  rms(prec ) = 0.11017E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1135
  6.0473  1.0396  2.2534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537021
  -Hartree energ DENC   =       -27.44128109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255737
  PAW double counting   =        23.33965613      -23.39104615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139095
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244805 eV

  energy without entropy =       -6.77244805  energy(sigma->0) =       -6.77244805


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1805: real time      0.1807

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2343445E-06  (-0.6595187E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537021
  -Hartree energ DENC   =       -27.44120504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254556
  PAW double counting   =        23.33950983      -23.39089931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145596
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244829 eV

  energy without entropy =       -6.77244829  energy(sigma->0) =       -6.77244829


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3754     alpha+bet : -0.0552

 val. band max:      -10.3057279807   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1638097268   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1419182539
 Fermi energy:       -10.2277262137

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1638      0.00000
      3       0.3776      0.00000
      4       0.9572      0.00000
      5       0.9644      0.00000
      6       1.3531      0.00000
      7       1.3866      0.00000
      8       1.3908      0.00000
      9       1.9091      0.00000
     10       2.2864      0.00000
     11       2.2878      0.00000
     12       2.6982      0.00000
     13       2.7260      0.00000
     14       2.7581      0.00000
     15       2.8494      0.00000
     16       2.8777      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.008   0.004  -0.002
 -4.036  -6.870  -0.015   0.009  -0.004
 -0.008  -0.015  -0.325  -0.008   0.004
  0.004   0.009  -0.008  -0.334  -0.002
 -0.002  -0.004   0.004  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.313  -0.183   0.085
 -0.410   0.058  -0.044   0.026  -0.012
  0.313  -0.044   0.034  -0.020   0.009
 -0.183   0.026  -0.020   0.011  -0.005
  0.085  -0.012   0.009  -0.005   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1421: real time      0.1421
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0165: real time      0.0165
    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      -1.71955    10.86639     1.89853     3.69312    -7.89688    -2.15520
  Hartree     8.51363     9.98964     8.93794     0.42533    -0.90945    -0.24822
  E(xc)      -5.96689    -5.82297    -5.92552     0.04244    -0.09074    -0.02476
  Local     -16.23962   -25.13945   -18.79809    -2.59640     5.55176     1.51521
  n-local    -5.40666    -6.02652    -5.58489    -0.18281     0.39087     0.10667
  augment     0.27408     0.22761     0.26077    -0.01373     0.02935     0.00800
  Kinetic    20.50753    15.86157    19.17194    -1.36983     2.92911     0.79937
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02774    -0.03397    -0.02958    -0.00188     0.00402     0.00107
  in kB      -0.04444    -0.05443    -0.04739    -0.00301     0.00644     0.00171
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.038       0.012       0.002       0.038       0.010

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.470E+01 0.172E+02 -.101E+02   -.586E+01 -.215E+02 0.125E+02   0.116E+01 0.425E+01 -.248E+01   -.971E-06 -.339E-05 0.104E-05
   -.470E+01 -.172E+02 0.101E+02   0.586E+01 0.215E+02 -.125E+02   -.116E+01 -.425E+01 0.248E+01   0.338E-06 0.620E-06 0.997E-06
 -----------------------------------------------------------------------------------------------
   0.429E-06 0.197E-05 -.173E-05   0.000E+00 0.000E+00 0.000E+00   0.128E-07 0.280E-06 -.289E-06   -.634E-06 -.277E-05 0.203E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91397      4.68475      5.18396         0.000799      0.002517     -0.001366
      5.08603      5.31525      4.81604        -0.000799     -0.002517      0.001366
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244829 eV

  energy  without entropy=       -6.77244829  energy(sigma->0) =       -6.77244829
 d Force = 0.1960426E-05[ 0.113E-05, 0.279E-05]  d Energy = 0.3572865E-05-0.161E-05
 d Force = 0.5327399E-05[ 0.399E-02,-0.398E-02]  d Ewald  = 0.5328832E-05-0.143E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1576: real time      0.1577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772448  see above
  kinetic energy EKIN   =         0.024262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.54 K)
  nose potential ES     =         0.000036
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.6104: real time      2.6126


--------------------------------------- Ionic step      101  -------------------------------------------




--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0677: real time      0.0677
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1324: real time      0.1324
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4526: real time      0.4528

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4696267E-05  (-0.9276345E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.14494E-04    rms(broyden)= 0.14378E-04
  rms(prec ) = 0.57612E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536515
  -Hartree energ DENC   =       -27.44137993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257480
  PAW double counting   =        23.34048792      -23.39187818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61129954
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244336 eV

  energy without entropy =       -6.77244336  energy(sigma->0) =       -6.77244336


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1236: real time      0.1236
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4111: real time      0.4112

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1098991E-05  (-0.1881927E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.15050E-04    rms(broyden)= 0.15043E-04
  rms(prec ) = 0.51763E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3251
  0.3251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536515
  -Hartree energ DENC   =       -27.44140235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257712
  PAW double counting   =        23.34050569      -23.39189603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61128046
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244446 eV

  energy without entropy =       -6.77244446  energy(sigma->0) =       -6.77244446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1207: real time      0.1208
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4240: real time      0.4243

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1374307E-05  (-0.3088552E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.99209E-05    rms(broyden)= 0.99205E-05
  rms(prec ) = 0.40986E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4297
  0.8632  3.9961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536515
  -Hartree energ DENC   =       -27.44128847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255916
  PAW double counting   =        23.34028501      -23.39167472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137839
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244583 eV

  energy without entropy =       -6.77244583  energy(sigma->0) =       -6.77244583


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1323: real time      0.1323
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4325: real time      0.4327

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3478505E-05  (-0.6774783E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.16046E-04    rms(broyden)= 0.16045E-04
  rms(prec ) = 0.21916E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8527
  5.8825  1.1392  1.5365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536515
  -Hartree energ DENC   =       -27.44097025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30250983
  PAW double counting   =        23.33975099      -23.39113911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61165235
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244931 eV

  energy without entropy =       -6.77244931  energy(sigma->0) =       -6.77244931


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0677: real time      0.0677
     EDDAV:  cpu time      0.0496: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1733: real time      0.1734

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2176005E-06  (-0.5391456E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536515
  -Hartree energ DENC   =       -27.44120254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254481
  PAW double counting   =        23.34026218      -23.39165191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145364
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244953 eV

  energy without entropy =       -6.77244953  energy(sigma->0) =       -6.77244953


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3753     alpha+bet : -0.0552

 val. band max:      -10.3057268209   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1630035140   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1427233069
 Fermi energy:       -10.2277265761

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1630      0.00000
      3       0.3812      0.00000
      4       0.9553      0.00000
      5       0.9577      0.00000
      6       1.3678      0.00000
      7       1.3721      0.00000
      8       1.3912      0.00000
      9       1.9303      0.00000
     10       2.2662      0.00000
     11       2.2806      0.00000
     12       2.7133      0.00000
     13       2.7227      0.00000
     14       2.7441      0.00000
     15       2.8610      0.00000
     16       2.8774      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007   0.005  -0.002
 -4.036  -6.870  -0.015   0.009  -0.004
 -0.007  -0.015  -0.325  -0.008   0.004
  0.005   0.009  -0.008  -0.334  -0.002
 -0.002  -0.004   0.004  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.309  -0.189   0.084
 -0.410   0.058  -0.044   0.027  -0.012
  0.309  -0.044   0.033  -0.020   0.009
 -0.189   0.027  -0.020   0.012  -0.006
  0.084  -0.012   0.009  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1547: real time      0.1547
    FORLOC:  cpu time      0.0110: real time      0.0110
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1225: real time      0.1225
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.74324    10.55028     2.23833     3.60702    -8.08582    -2.20661
  Hartree     8.51085     9.95257     8.97779     0.41541    -0.93121    -0.25414
  E(xc)      -5.96716    -5.82658    -5.92163     0.04145    -0.09292    -0.02536
  Local     -16.22287   -24.91591   -19.03836    -2.53587     5.68459     1.55135
  n-local    -5.40549    -6.01095    -5.60162    -0.17855     0.40022     0.10922
  augment     0.27417     0.22879     0.25951    -0.01340     0.03005     0.00821
  Kinetic    20.51628    15.97826    19.04650    -1.33789     2.99919     0.81844
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02772    -0.03379    -0.02975    -0.00183     0.00410     0.00111
  in kB      -0.04442    -0.05414    -0.04767    -0.00293     0.00657     0.00177
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.036       0.011       0.002       0.039       0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.465E+01 0.170E+02 -.104E+02   -.579E+01 -.212E+02 0.130E+02   0.115E+01 0.420E+01 -.257E+01   0.590E-06 0.212E-05 -.153E-06
   -.465E+01 -.170E+02 0.104E+02   0.579E+01 0.212E+02 -.130E+02   -.115E+01 -.420E+01 0.257E+01   -.494E-06 -.143E-05 -.763E-06
 -----------------------------------------------------------------------------------------------
   0.435E-06 0.185E-06 0.613E-07   0.000E+00 0.000E+00 0.000E+00   0.634E-07 -.998E-07 0.123E-06   0.958E-07 0.683E-06 -.916E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91498      4.68844      5.19059         0.000797      0.002461     -0.001440
      5.08502      5.31156      4.80941        -0.000797     -0.002461      0.001439
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244953 eV

  energy  without entropy=       -6.77244953  energy(sigma->0) =       -6.77244953
 d Force = 0.1359765E-05[ 0.665E-06, 0.205E-05]  d Energy = 0.1238792E-05 0.121E-06
 d Force = 0.5056568E-05[ 0.400E-02,-0.399E-02]  d Ewald  = 0.5057957E-05-0.139E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772450  see above
  kinetic energy EKIN   =         0.024302
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.01 K)
  nose potential ES     =        -0.000006
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 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      0.0785: real time      0.0785
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0093
     LOOP+:  cpu time      2.6608: real time      2.6629


--------------------------------------- Ionic step      102  -------------------------------------------




--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0776
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1244: real time      0.1249
    MIXING:  cpu time      0.1196: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4457: real time      0.4466

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1250167E-05  (-0.8187203E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.21849E-04    rms(broyden)= 0.21734E-04
  rms(prec ) = 0.35166E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536040
  -Hartree energ DENC   =       -27.44125348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255487
  PAW double counting   =        23.34158311      -23.39297357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140582
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244806 eV

  energy without entropy =       -6.77244806  energy(sigma->0) =       -6.77244806


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1727: real time      0.1728

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5864283E-06  (-0.2449939E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536040
  -Hartree energ DENC   =       -27.44111546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253411
  PAW double counting   =        23.34129269      -23.39268217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152464
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244865 eV

  energy without entropy =       -6.77244865  energy(sigma->0) =       -6.77244865


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3858     alpha+bet : -0.0552

 val. band max:      -10.3057623224   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1718164456   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1339458767
 Fermi energy:       -10.2277518540

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1718      0.00000
      3       0.3830      0.00000
      4       0.9483      0.00000
      5       0.9527      0.00000
      6       1.3370      0.00000
      7       1.3689      0.00000
      8       1.3901      0.00000
      9       1.9266      0.00000
     10       2.2410      0.00000
     11       2.2671      0.00000
     12       2.7112      0.00000
     13       2.7189      0.00000
     14       2.7337      0.00000
     15       2.8302      0.00000
     16       2.8791      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007   0.005  -0.002
 -4.036  -6.870  -0.015   0.010  -0.004
 -0.007  -0.015  -0.325  -0.009   0.004
  0.005   0.010  -0.009  -0.333  -0.002
 -0.002  -0.004   0.004  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.305  -0.196   0.083
 -0.410   0.058  -0.043   0.028  -0.012
  0.305  -0.043   0.032  -0.021   0.009
 -0.196   0.028  -0.021   0.013  -0.006
  0.083  -0.012   0.009  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1479: real time      0.1479
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1217: real time      0.1217
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.76749    10.22660     2.58625     3.51885    -8.26148    -2.25437
  Hartree     8.50801     9.91462     9.01859     0.40526    -0.95144    -0.25964
  E(xc)      -5.96743    -5.83027    -5.91765     0.04044    -0.09493    -0.02590
  Local     -16.20572   -24.68704   -19.28439    -2.47388     5.80808     1.58492
  n-local    -5.40430    -5.99501    -5.61876    -0.17418     0.40892     0.11158
  augment     0.27427     0.23000     0.25821    -0.01307     0.03070     0.00838
  Kinetic    20.52524    16.09775    18.91809    -1.30518     3.06432     0.83615
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02768    -0.03361    -0.02991    -0.00177     0.00416     0.00113
  in kB      -0.04435    -0.05384    -0.04792    -0.00284     0.00667     0.00181
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.034       0.009       0.002       0.040       0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.459E+01 0.168E+02 -.108E+02   -.572E+01 -.210E+02 0.134E+02   0.113E+01 0.415E+01 -.266E+01   -.118E-05 -.916E-05 0.451E-05
   -.459E+01 -.168E+02 0.108E+02   0.572E+01 0.210E+02 -.134E+02   -.113E+01 -.415E+01 0.266E+01   0.221E-05 0.147E-04 -.753E-05
 -----------------------------------------------------------------------------------------------
   -.219E-05 -.681E-05 0.487E-05   0.000E+00 0.000E+00 0.000E+00   -.209E-06 -.648E-06 0.701E-06   0.103E-05 0.555E-05 -.302E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91603      4.69226      5.19715         0.000796      0.002391     -0.001511
      5.08397      5.30774      4.80285        -0.000797     -0.002393      0.001513
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002      0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244865 eV

  energy  without entropy=       -6.77244865  energy(sigma->0) =       -6.77244865
 d Force = 0.8525546E-06[ 0.114E-06, 0.159E-05]  d Energy =-0.8813397E-06 0.173E-05
 d Force = 0.4749665E-05[ 0.400E-02,-0.399E-02]  d Ewald  = 0.4751002E-05-0.134E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1572: real time      0.1572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772449  see above
  kinetic energy EKIN   =         0.024366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.76 K)
  nose potential ES     =        -0.000073
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0748: real time      0.0748
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3767: real time      1.3790


--------------------------------------- Ionic step      103  -------------------------------------------




--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1228: real time      0.1228
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4373: real time      0.4375

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2990829E-05  (-0.6725926E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.20132E-04    rms(broyden)= 0.19982E-04
  rms(prec ) = 0.50045E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535599
  -Hartree energ DENC   =       -27.44093073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251162
  PAW double counting   =        23.34246924      -23.39385764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61167997
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244507 eV

  energy without entropy =       -6.77244507  energy(sigma->0) =       -6.77244507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1226: real time      0.1226
    MIXING:  cpu time      0.1231: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4111: real time      0.4113

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1112713E-05  (-0.9669066E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.14824E-04    rms(broyden)= 0.14814E-04
  rms(prec ) = 0.41709E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9734
  2.9734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535599
  -Hartree energ DENC   =       -27.44103287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252582
  PAW double counting   =        23.34266895      -23.39405786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159264
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244618 eV

  energy without entropy =       -6.77244618  energy(sigma->0) =       -6.77244618


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1316: real time      0.1318
    MIXING:  cpu time      0.1237: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4278: real time      0.4280

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3462367E-05  (-0.3547861E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.12146E-04    rms(broyden)= 0.12145E-04
  rms(prec ) = 0.20622E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7041
  0.7573  2.6510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535599
  -Hartree energ DENC   =       -27.44135592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257029
  PAW double counting   =        23.34316908      -23.39455963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61131587
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244964 eV

  energy without entropy =       -6.77244964  energy(sigma->0) =       -6.77244964


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8705349E-07  (-0.2258460E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535599
  -Hartree energ DENC   =       -27.44129607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256120
  PAW double counting   =        23.34304262      -23.39443275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61136714
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244973 eV

  energy without entropy =       -6.77244973  energy(sigma->0) =       -6.77244973


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3825     alpha+bet : -0.0552

 val. band max:      -10.3056835716   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697545204   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1359290512
 Fermi energy:       -10.2277075531

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1698      0.00000
      3       0.3799      0.00000
      4       0.9533      0.00000
      5       0.9568      0.00000
      6       1.3538      0.00000
      7       1.3662      0.00000
      8       1.3857      0.00000
      9       1.9212      0.00000
     10       2.2530      0.00000
     11       2.2756      0.00000
     12       2.7089      0.00000
     13       2.7206      0.00000
     14       2.7414      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
 -2.342  -4.036  -0.007   0.005  -0.002
 -4.036  -6.870  -0.015   0.010  -0.004
 -0.007  -0.015  -0.326  -0.009   0.004
  0.005   0.010  -0.009  -0.333  -0.002
 -0.002  -0.004   0.004  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.301  -0.202   0.082
 -0.410   0.058  -0.043   0.029  -0.012
  0.301  -0.043   0.031  -0.021   0.009
 -0.202   0.029  -0.021   0.014  -0.006
  0.082  -0.012   0.009  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1428: real time      0.1428
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1124: real time      0.1125
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1236: real time      0.1236
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.79229     9.89573     2.94191     3.42873    -8.42360    -2.29841
  Hartree     8.50509     9.87580     9.06029     0.39488    -0.97011    -0.26471
  E(xc)      -5.96774    -5.83409    -5.91361     0.03940    -0.09680    -0.02641
  Local     -16.18818   -24.45304   -19.53587    -2.41052     5.92204     1.61589
  n-local    -5.40306    -5.97869    -5.63625    -0.16972     0.41694     0.11376
  augment     0.27436     0.23122     0.25687    -0.01274     0.03131     0.00854
  Kinetic    20.53434    16.21984    18.78675    -1.27175     3.12447     0.85249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02774    -0.03349    -0.03016    -0.00173     0.00425     0.00115
  in kB      -0.04444    -0.05366    -0.04833    -0.00277     0.00680     0.00184
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.033       0.008       0.003       0.041       0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.453E+01 0.166E+02 -.111E+02   -.565E+01 -.207E+02 0.139E+02   0.112E+01 0.410E+01 -.275E+01   0.721E-05 0.229E-04 -.194E-04
   -.453E+01 -.166E+02 0.111E+02   0.565E+01 0.207E+02 -.139E+02   -.112E+01 -.410E+01 0.275E+01   -.559E-05 -.162E-04 0.169E-04
 -----------------------------------------------------------------------------------------------
   -.206E-05 -.827E-05 0.389E-05   0.000E+00 0.000E+00 0.000E+00   -.220E-06 -.109E-05 0.148E-06   0.162E-05 0.673E-05 -.249E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91711      4.69621      5.20364         0.000792      0.002269     -0.001570
      5.08289      5.30379      4.79636        -0.000792     -0.002271      0.001572
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000003      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244973 eV

  energy  without entropy=       -6.77244973  energy(sigma->0) =       -6.77244973
 d Force = 0.1666088E-06[-0.702E-06, 0.104E-05]  d Energy = 0.1084876E-05-0.918E-06
 d Force = 0.4407923E-05[ 0.402E-02,-0.401E-02]  d Ewald  = 0.4409202E-05-0.128E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1560: real time      0.1561


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772450  see above
  kinetic energy EKIN   =         0.024453
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.76 K)
  nose potential ES     =        -0.000165
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
    WAVPRE:  cpu time      0.0791: real time      0.0791
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      2.1976: real time      2.1997


--------------------------------------- Ionic step      104  -------------------------------------------




--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0767
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1258: real time      0.1258
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4498: real time      0.4501

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7902638E-05  (-0.8733954E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.21307E-04    rms(broyden)= 0.21225E-04
  rms(prec ) = 0.54863E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535195
  -Hartree energ DENC   =       -27.44131204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256895
  PAW double counting   =        23.34446690      -23.39585554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61134840
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244174 eV

  energy without entropy =       -6.77244174  energy(sigma->0) =       -6.77244174


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1199: real time      0.1200
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4088: real time      0.4090

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2390828E-05  (-0.4546103E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.13930E-04    rms(broyden)= 0.13923E-04
  rms(prec ) = 0.43800E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0424
  1.0424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535195
  -Hartree energ DENC   =       -27.44135239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257280
  PAW double counting   =        23.34463079      -23.39602008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61131364
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244413 eV

  energy without entropy =       -6.77244413  energy(sigma->0) =       -6.77244413


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1237: real time      0.1237
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4253: real time      0.4255

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2436027E-05  (-0.9027659E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.93683E-05    rms(broyden)= 0.93679E-05
  rms(prec ) = 0.31130E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4592
  0.9858  3.9325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535195
  -Hartree energ DENC   =       -27.44127187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255853
  PAW double counting   =        23.34455652      -23.39594589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138224
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244657 eV

  energy without entropy =       -6.77244657  energy(sigma->0) =       -6.77244657


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1332: real time      0.1332
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4374: real time      0.4376

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3565556E-05  (-0.6261953E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.40726E-05    rms(broyden)= 0.40724E-05
  rms(prec ) = 0.79994E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6758
  5.1674  1.0518  1.8083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535195
  -Hartree energ DENC   =       -27.44112444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253346
  PAW double counting   =        23.34445177      -23.39584130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150800
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245013 eV

  energy without entropy =       -6.77245013  energy(sigma->0) =       -6.77245013


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1647: real time      0.1649

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1332247E-06  (-0.2019114E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535195
  -Hartree energ DENC   =       -27.44119882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254508
  PAW double counting   =        23.34455311      -23.39594274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144527
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245027 eV

  energy without entropy =       -6.77245027  energy(sigma->0) =       -6.77245027


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3739     alpha+bet : -0.0552

 val. band max:      -10.3057226355   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1622106823   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1435119532
 Fermi energy:       -10.2277097796

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1622      0.00000
      3       0.3794      0.00000
      4       0.9565      0.00000
      5       0.9624      0.00000
      6       1.3631      0.00000
      7       1.3804      0.00000
      8       1.3910      0.00000
      9       1.9218      0.00000
     10       2.2786      0.00000
     11       2.2859      0.00000
     12       2.7075      0.00000
     13       2.7248      0.00000
     14       2.7522      0.00000
     15       2.8561      0.00000
     16       2.8795      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007   0.005  -0.002
 -4.036  -6.870  -0.014   0.010  -0.004
 -0.007  -0.014  -0.326  -0.009   0.003
  0.005   0.010  -0.009  -0.333  -0.002
 -0.002  -0.004   0.003  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.297  -0.208   0.081
 -0.410   0.058  -0.042   0.029  -0.011
  0.297  -0.042   0.031  -0.021   0.008
 -0.208   0.029  -0.021   0.015  -0.006
  0.081  -0.011   0.008  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1508: real time      0.1508
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1225: real time      0.1225
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.81760     9.55803     3.30491     3.33674    -8.57190    -2.33866
  Hartree     8.50213     9.83620     9.10287     0.38429    -0.98719    -0.26935
  E(xc)      -5.96801    -5.83793    -5.90944     0.03834    -0.09850    -0.02687
  Local     -16.17028   -24.21426   -19.79256    -2.34585     6.02631     1.64419
  n-local    -5.40182    -5.96207    -5.65413    -0.16516     0.42428     0.11576
  augment     0.27446     0.23246     0.25551    -0.01241     0.03186     0.00869
  Kinetic    20.54371    16.34453    18.65278    -1.23764     3.17948     0.86742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02767    -0.03329    -0.03032    -0.00170     0.00433     0.00117
  in kB      -0.04432    -0.05334    -0.04857    -0.00272     0.00694     0.00188
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.031       0.006       0.003       0.042       0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.447E+01 0.164E+02 -.115E+02   -.557E+01 -.204E+02 0.143E+02   0.110E+01 0.404E+01 -.283E+01   0.264E-06 0.177E-05 0.585E-06
   -.447E+01 -.164E+02 0.115E+02   0.557E+01 0.204E+02 -.143E+02   -.110E+01 -.404E+01 0.283E+01   -.533E-06 -.302E-05 0.243E-06
 -----------------------------------------------------------------------------------------------
   -.111E-06 0.884E-06 -.636E-06   0.000E+00 0.000E+00 0.000E+00   -.446E-07 0.147E-06 -.102E-06   -.269E-06 -.125E-05 0.828E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91824      4.70030      5.21005         0.000819      0.002220     -0.001626
      5.08176      5.29970      4.78995        -0.000819     -0.002220      0.001626
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245027 eV

  energy  without entropy=       -6.77245027  energy(sigma->0) =       -6.77245027
 d Force =-0.3309396E-06[-0.861E-06, 0.199E-06]  d Energy = 0.5359438E-06-0.867E-06
 d Force = 0.4032472E-05[ 0.403E-02,-0.402E-02]  d Ewald  = 0.4033682E-05-0.121E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1548: real time      0.1548


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772450  see above
  kinetic energy EKIN   =         0.024561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.02 K)
  nose potential ES     =        -0.000279
  nose kinetic   EPS    =         0.000019
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0764: real time      0.0764
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0092
     LOOP+:  cpu time      2.6460: real time      2.6483


--------------------------------------- Ionic step      105  -------------------------------------------




--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1280: real time      0.1281
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4437: real time      0.4439

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3263265E-05  (-0.9397372E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.14751E-04    rms(broyden)= 0.14578E-04
  rms(prec ) = 0.31049E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534833
  -Hartree energ DENC   =       -27.44128069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255910
  PAW double counting   =        23.34658019      -23.39797116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61136906
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244687 eV

  energy without entropy =       -6.77244687  energy(sigma->0) =       -6.77244687


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1654: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7878161E-06  (-0.2947050E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534833
  -Hartree energ DENC   =       -27.44126774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255671
  PAW double counting   =        23.34645462      -23.39784507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138093
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244766 eV

  energy without entropy =       -6.77244766  energy(sigma->0) =       -6.77244766


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3843     alpha+bet : -0.0552

 val. band max:      -10.3056904675   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1703707693   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1353196982
 Fermi energy:       -10.2276637395

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1704      0.00000
      3       0.3843      0.00000
      4       0.9458      0.00000
      5       0.9532      0.00000
      6       1.3388      0.00000
      7       1.3672      0.00000
      8       1.3967      0.00000
      9       1.9305      0.00000
     10       2.2416      0.00000
     11       2.2679      0.00000
     12       2.7105      0.00000
     13       2.7205      0.00000
     14       2.7325      0.00000
     15       2.8378      0.00000
     16       2.8819      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007   0.005  -0.002
 -4.036  -6.870  -0.014   0.010  -0.004
 -0.007  -0.014  -0.326  -0.009   0.003
  0.005   0.010  -0.009  -0.332  -0.002
 -0.002  -0.004   0.003  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.293  -0.215   0.080
 -0.410   0.058  -0.041   0.030  -0.011
  0.293  -0.041   0.030  -0.022   0.008
 -0.215   0.030  -0.022   0.016  -0.006
  0.080  -0.011   0.008  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1450: real time      0.1450
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1148: real time      0.1149
    FORHAR:  cpu time      0.0163: real time      0.0163
    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      -1.84339     9.21390     3.67484     3.24299    -8.70610    -2.37504
  Hartree     8.49909     9.79583     9.14624     0.37349    -1.00264    -0.27353
  E(xc)      -5.96832    -5.84188    -5.90523     0.03727    -0.10004    -0.02729
  Local     -16.15204   -23.97090   -20.05413    -2.27994     6.12064     1.66975
  n-local    -5.40054    -5.94511    -5.67234    -0.16052     0.43092     0.11756
  augment     0.27456     0.23370     0.25413    -0.01206     0.03235     0.00883
  Kinetic    20.55321    16.47155    18.51619    -1.20285     3.22923     0.88091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02769    -0.03316    -0.03055    -0.00163     0.00435     0.00119
  in kB      -0.04436    -0.05313    -0.04894    -0.00262     0.00697     0.00190
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.029       0.004       0.004       0.043       0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.441E+01 0.162E+02 -.118E+02   -.549E+01 -.201E+02 0.147E+02   0.109E+01 0.399E+01 -.292E+01   0.429E-05 0.310E-04 -.114E-04
   -.441E+01 -.162E+02 0.118E+02   0.549E+01 0.201E+02 -.147E+02   -.109E+01 -.399E+01 0.292E+01   -.114E-04 -.224E-04 0.119E-04
 -----------------------------------------------------------------------------------------------
   0.360E-05 -.733E-05 0.902E-06   0.000E+00 0.000E+00 0.000E+00   0.103E-05 -.144E-05 -.390E-06   -.714E-05 0.865E-05 0.513E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91940      4.70453      5.21639         0.000836      0.002166     -0.001614
      5.08060      5.29547      4.78361        -0.000839     -0.002167      0.001615
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244766 eV

  energy  without entropy=       -6.77244766  energy(sigma->0) =       -6.77244766
 d Force =-0.8457897E-07[-0.212E-06, 0.432E-07]  d Energy =-0.2608673E-05 0.252E-05
 d Force = 0.3624377E-05[ 0.405E-02,-0.404E-02]  d Ewald  = 0.3625516E-05-0.114E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772448  see above
  kinetic energy EKIN   =         0.024690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.52 K)
  nose potential ES     =        -0.000415
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0792: real time      0.0792
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3725: real time      1.3743


--------------------------------------- Ionic step      106  -------------------------------------------




--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0775
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0574: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1290: real time      0.1290
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4538: real time      0.4539

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1447183E-05  (-0.9238359E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.90528E-05    rms(broyden)= 0.86876E-05
  rms(prec ) = 0.22105E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534514
  -Hartree energ DENC   =       -27.44098755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251461
  PAW double counting   =        23.34724901      -23.39863619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61161976
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244832 eV

  energy without entropy =       -6.77244832  energy(sigma->0) =       -6.77244832


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0427: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6192596E-06  (-0.3940788E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534514
  -Hartree energ DENC   =       -27.44095672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30250987
  PAW double counting   =        23.34734051      -23.39872803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61164613
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244894 eV

  energy without entropy =       -6.77244894  energy(sigma->0) =       -6.77244894


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3843     alpha+bet : -0.0552

 val. band max:      -10.3058230652   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1704783704   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1353446948
 Fermi energy:       -10.2278057805

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1705      0.00000
      3       0.3837      0.00000
      4       0.9468      0.00000
      5       0.9528      0.00000
      6       1.3401      0.00000
      7       1.3700      0.00000
      8       1.3930      0.00000
      9       1.9312      0.00000
     10       2.2430      0.00000
     11       2.2692      0.00000
     12       2.7108      0.00000
     13       2.7207      0.00000
     14       2.7315      0.00000
     15       2.8367      0.00000
     16       2.8802      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007   0.005  -0.002
 -4.036  -6.870  -0.014   0.011  -0.004
 -0.007  -0.014  -0.327  -0.009   0.003
  0.005   0.011  -0.009  -0.332  -0.002
 -0.002  -0.004   0.003  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.289  -0.221   0.079
 -0.410   0.058  -0.041   0.031  -0.011
  0.289  -0.041   0.029  -0.022   0.008
 -0.221   0.031  -0.022   0.017  -0.006
  0.079  -0.011   0.008  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1467: real time      0.1467
    FORLOC:  cpu time      0.0107: real time      0.0107
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1236: real time      0.1236
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.86964     8.86372     4.05127     3.14758    -8.82593    -2.40745
  Hartree     8.49605     9.75480     9.19043     0.36250    -1.01645    -0.27727
  E(xc)      -5.96856    -5.84583    -5.90086     0.03617    -0.10142    -0.02766
  Local     -16.13350   -23.72333   -20.32035    -2.21287     6.20491     1.69255
  n-local    -5.39927    -5.92789    -5.69090    -0.15580     0.43685     0.11917
  augment     0.27466     0.23498     0.25275    -0.01171     0.03279     0.00895
  Kinetic    20.56301    16.60091    18.37734    -1.16747     3.27370     0.89294
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02751    -0.03290    -0.03059    -0.00160     0.00445     0.00122
  in kB      -0.04408    -0.05271    -0.04901    -0.00256     0.00713     0.00196
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.027       0.003       0.004       0.043       0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.434E+01 0.159E+02 -.122E+02   -.541E+01 -.198E+02 0.152E+02   0.107E+01 0.393E+01 -.300E+01   -.102E-04 -.491E-04 0.395E-04
   -.434E+01 -.159E+02 0.122E+02   0.541E+01 0.198E+02 -.152E+02   -.107E+01 -.393E+01 0.300E+01   0.149E-04 0.489E-04 -.412E-04
 -----------------------------------------------------------------------------------------------
   -.422E-05 0.145E-06 -.606E-06   0.000E+00 0.000E+00 0.000E+00   -.174E-05 0.243E-06 -.100E-06   0.477E-05 -.217E-06 -.165E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92060      4.70889      5.22265         0.000860      0.002211     -0.001647
      5.07940      5.29111      4.77735        -0.000861     -0.002210      0.001644
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244894 eV

  energy  without entropy=       -6.77244894  energy(sigma->0) =       -6.77244894
 d Force = 0.7083224E-06[ 0.733E-06, 0.684E-06]  d Energy = 0.1278627E-05-0.570E-06
 d Force = 0.3185596E-05[ 0.407E-02,-0.407E-02]  d Ewald  = 0.3186653E-05-0.106E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1569: real time      0.1572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772449  see above
  kinetic energy EKIN   =         0.024839
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.25 K)
  nose potential ES     =        -0.000570
  nose kinetic   EPS    =         0.000032
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3760: real time      1.3779


--------------------------------------- Ionic step      107  -------------------------------------------




--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0773
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1187: real time      0.1187
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4420: real time      0.4421

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9504950E-06  (-0.9668846E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418917 magnetization 

 Broyden mixing:
  rms(total) = 0.45395E-04    rms(broyden)= 0.45340E-04
  rms(prec ) = 0.61553E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534242
  -Hartree energ DENC   =       -27.44067439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30246886
  PAW double counting   =        23.34840543      -23.39979117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61188685
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244927 eV

  energy without entropy =       -6.77244927  energy(sigma->0) =       -6.77244927


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1665: real time      0.1666

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7313905E-06  (-0.1026147E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534242
  -Hartree energ DENC   =       -27.44096706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251210
  PAW double counting   =        23.34906566      -23.40045345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61163609
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245000 eV

  energy without entropy =       -6.77245000  energy(sigma->0) =       -6.77245000


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3871     alpha+bet : -0.0552

 val. band max:      -10.3058180467   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1728608877   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1329571590
 Fermi energy:       -10.2278068123

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1729      0.00000
      3       0.3842      0.00000
      4       0.9448      0.00000
      5       0.9517      0.00000
      6       1.3330      0.00000
      7       1.3698      0.00000
      8       1.3909      0.00000
      9       1.9300      0.00000
     10       2.2381      0.00000
     11       2.2662      0.00000
     12       2.7094      0.00000
     13       2.7196      0.00000
     14       2.7302      0.00000
     15       2.8283      0.00000
     16       2.8792      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007   0.005  -0.002
 -4.036  -6.870  -0.014   0.011  -0.004
 -0.007  -0.014  -0.327  -0.009   0.003
  0.005   0.011  -0.009  -0.331  -0.003
 -0.002  -0.004   0.003  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.284  -0.227   0.078
 -0.410   0.058  -0.040   0.032  -0.011
  0.284  -0.040   0.028  -0.022   0.008
 -0.227   0.032  -0.022   0.018  -0.006
  0.078  -0.011   0.008  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1478: real time      0.1478
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.89632     8.50792     4.43374     3.05063    -8.93108    -2.43583
  Hartree     8.49293     9.71309     9.23529     0.35134    -1.02856    -0.28054
  E(xc)      -5.96887    -5.84990    -5.89649     0.03505    -0.10263    -0.02799
  Local     -16.11464   -23.47175   -20.59081    -2.14472     6.27884     1.71251
  n-local    -5.39796    -5.91037    -5.70973    -0.15100     0.44205     0.12057
  augment     0.27477     0.23628     0.25136    -0.01135     0.03318     0.00906
  Kinetic    20.57288    16.73226    18.23618    -1.13151     3.31270     0.90347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02746    -0.03273    -0.03073    -0.00156     0.00451     0.00125
  in kB      -0.04400    -0.05245    -0.04923    -0.00249     0.00723     0.00200
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.026       0.002       0.005       0.044       0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.427E+01 0.157E+02 -.125E+02   -.533E+01 -.195E+02 0.156E+02   0.105E+01 0.387E+01 -.309E+01   -.918E-05 -.461E-04 0.373E-04
   -.427E+01 -.157E+02 0.125E+02   0.533E+01 0.195E+02 -.156E+02   -.105E+01 -.387E+01 0.309E+01   0.148E-04 0.514E-04 -.424E-04
 -----------------------------------------------------------------------------------------------
   -.734E-05 -.575E-05 0.664E-05   0.000E+00 0.000E+00 0.000E+00   -.236E-05 -.329E-06 0.117E-05   0.557E-05 0.527E-05 -.507E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92183      4.71339      5.22885         0.000857      0.002243     -0.001661
      5.07817      5.28661      4.77115        -0.000862     -0.002243      0.001664
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000001      0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245000 eV

  energy  without entropy=       -6.77245000  energy(sigma->0) =       -6.77245000
 d Force = 0.1696372E-05[ 0.174E-05, 0.166E-05]  d Energy = 0.1062626E-05 0.634E-06
 d Force = 0.2717347E-05[ 0.410E-02,-0.409E-02]  d Ewald  = 0.2718317E-05-0.971E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1564: real time      0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772450  see above
  kinetic energy EKIN   =         0.025006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.18 K)
  nose potential ES     =        -0.000741
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3659: real time      1.3675


--------------------------------------- Ionic step      108  -------------------------------------------




--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1272: real time      0.1272
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4464: real time      0.4466

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4292787E-05  (-0.7723108E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.50602E-04    rms(broyden)= 0.50542E-04
  rms(prec ) = 0.64324E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534020
  -Hartree energ DENC   =       -27.44172571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30262563
  PAW double counting   =        23.35227666      -23.40367061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61098616
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245356 eV

  energy without entropy =       -6.77245356  energy(sigma->0) =       -6.77245356


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3254193E-06  (-0.1965020E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534020
  -Hartree energ DENC   =       -27.44141499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257957
  PAW double counting   =        23.35151336      -23.40290479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61125366
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245389 eV

  energy without entropy =       -6.77245389  energy(sigma->0) =       -6.77245389


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5941       2 -41.5941
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3807     alpha+bet : -0.0552

 val. band max:      -10.3056268310   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1681868849   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1374399462
 Fermi energy:       -10.2276719930

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3056      2.00000
      2      -0.1682      0.00000
      3       0.3788      0.00000
      4       0.9545      0.00000
      5       0.9602      0.00000
      6       1.3591      0.00000
      7       1.3678      0.00000
      8       1.3862      0.00000
      9       1.9175      0.00000
     10       2.2615      0.00000
     11       2.2790      0.00000
     12       2.7052      0.00000
     13       2.7221      0.00000
     14       2.7473      0.00000
     15       2.8457      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
 -2.342  -4.036  -0.007   0.006  -0.002
 -4.036  -6.870  -0.014   0.011  -0.004
 -0.007  -0.014  -0.328  -0.009   0.003
  0.006   0.011  -0.009  -0.331  -0.003
 -0.002  -0.004   0.003  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.280  -0.233   0.076
 -0.410   0.058  -0.040   0.033  -0.011
  0.280  -0.040   0.027  -0.022   0.007
 -0.233   0.033  -0.022   0.019  -0.006
  0.076  -0.011   0.007  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1499: real time      0.1499
    FORLOC:  cpu time      0.0101: real time      0.0102
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1180: real time      0.1180
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.92339     8.14695     4.82178     2.95227    -9.02125    -2.46009
  Hartree     8.48969     9.67069     9.28072     0.34001    -1.03894    -0.28333
  E(xc)      -5.96926    -5.85411    -5.89214     0.03393    -0.10367    -0.02827
  Local     -16.09546   -23.21641   -20.86512    -2.07555     6.34219     1.72955
  n-local    -5.39659    -5.89254    -5.72880    -0.14613     0.44650     0.12177
  augment     0.27487     0.23760     0.24995    -0.01098     0.03352     0.00916
  Kinetic    20.58266    16.86532    18.09278    -1.09502     3.34614     0.91246
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02773    -0.03276    -0.03107    -0.00148     0.00449     0.00124
  in kB      -0.04442    -0.05249    -0.04979    -0.00237     0.00719     0.00199
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.024      -0.000       0.005       0.045       0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.420E+01 0.154E+02 -.128E+02   -.524E+01 -.192E+02 0.160E+02   0.104E+01 0.380E+01 -.317E+01   0.111E-04 0.530E-04 -.445E-04
   -.420E+01 -.154E+02 0.128E+02   0.524E+01 0.192E+02 -.160E+02   -.104E+01 -.380E+01 0.317E+01   -.180E-04 -.491E-04 0.476E-04
 -----------------------------------------------------------------------------------------------
   0.435E-05 -.354E-05 -.394E-05   0.000E+00 0.000E+00 0.000E+00   0.201E-05 -.165E-05 -.126E-05   -.690E-05 0.393E-05 0.309E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92311      4.71803      5.23496         0.000788      0.002098     -0.001584
      5.07689      5.28197      4.76504        -0.000788     -0.002100      0.001582
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245389 eV

  energy  without entropy=       -6.77245389  energy(sigma->0) =       -6.77245389
 d Force = 0.2406738E-05[ 0.213E-05, 0.268E-05]  d Energy = 0.3886816E-05-0.148E-05
 d Force = 0.2222055E-05[ 0.413E-02,-0.412E-02]  d Ewald  = 0.2222932E-05-0.876E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1579: real time      0.1579


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772454  see above
  kinetic energy EKIN   =         0.025188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.30 K)
  nose potential ES     =        -0.000926
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0783: real time      0.0783
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3712: real time      1.3728


--------------------------------------- Ionic step      109  -------------------------------------------




--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0762
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1289: real time      0.1289
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4510: real time      0.4511

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1002700E-06  (-0.1639779E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.11001E-04    rms(broyden)= 0.10720E-04
  rms(prec ) = 0.29579E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533850
  -Hartree energ DENC   =       -27.44119872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255234
  PAW double counting   =        23.35216837      -23.40355745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144293
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245346 eV

  energy without entropy =       -6.77245346  energy(sigma->0) =       -6.77245346


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0576
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1666: real time      0.1668

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9710599E-06  (-0.2078076E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533850
  -Hartree energ DENC   =       -27.44124764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255812
  PAW double counting   =        23.35229753      -23.40368699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140038
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245443 eV

  energy without entropy =       -6.77245443  energy(sigma->0) =       -6.77245443


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3848     alpha+bet : -0.0552

 val. band max:      -10.3057001889   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719256487   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1337745403
 Fermi energy:       -10.2277644805

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1719      0.00000
      3       0.3720      0.00000
      4       0.9562      0.00000
      5       0.9747      0.00000
      6       1.3337      0.00000
      7       1.3757      0.00000
      8       1.3882      0.00000
      9       1.8769      0.00000
     10       2.2761      0.00000
     11       2.2831      0.00000
     12       2.6765      0.00000
     13       2.7261      0.00000
     14       2.7722      0.00000
     15       2.8298      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
 -2.342  -4.036  -0.007   0.006  -0.002
 -4.036  -6.870  -0.013   0.012  -0.004
 -0.007  -0.013  -0.328  -0.009   0.003
  0.006   0.012  -0.009  -0.331  -0.003
 -0.002  -0.004   0.003  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.275  -0.239   0.075
 -0.410   0.058  -0.039   0.034  -0.011
  0.275  -0.039   0.026  -0.023   0.007
 -0.239   0.034  -0.023   0.020  -0.006
  0.075  -0.011   0.007  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1490: real time      0.1491
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1218: real time      0.1218
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.95081     7.78129     5.21485     2.85263    -9.09616    -2.48015
  Hartree     8.48651     9.62784     9.32685     0.32854    -1.04757    -0.28564
  E(xc)      -5.96955    -5.85826    -5.88761     0.03278    -0.10453    -0.02850
  Local     -16.07609   -22.95790   -21.14310    -2.00551     6.39488     1.74366
  n-local    -5.39525    -5.87456    -5.74817    -0.14120     0.45022     0.12277
  augment     0.27498     0.23895     0.24852    -0.01060     0.03380     0.00923
  Kinetic    20.59288    17.00036    17.94778    -1.05808     3.37396     0.91991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02758    -0.03252    -0.03114    -0.00146     0.00459     0.00127
  in kB      -0.04419    -0.05210    -0.04989    -0.00233     0.00736     0.00203
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.022      -0.001       0.006       0.046       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.413E+01 0.152E+02 -.132E+02   -.515E+01 -.189E+02 0.164E+02   0.102E+01 0.374E+01 -.325E+01   -.178E-05 0.427E-05 -.109E-04
   -.413E+01 -.152E+02 0.132E+02   0.515E+01 0.189E+02 -.164E+02   -.102E+01 -.374E+01 0.325E+01   -.192E-05 0.221E-05 0.529E-05
 -----------------------------------------------------------------------------------------------
   0.142E-05 -.847E-05 0.558E-05   0.000E+00 0.000E+00 0.000E+00   0.128E-05 -.191E-05 0.326E-06   -.371E-05 0.648E-05 -.563E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92442      4.72281      5.24100         0.000757      0.002150     -0.001713
      5.07558      5.27719      4.75900        -0.000758     -0.002154      0.001713
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000004      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245443 eV

  energy  without entropy=       -6.77245443  energy(sigma->0) =       -6.77245443
 d Force = 0.2457353E-05[ 0.189E-05, 0.303E-05]  d Energy = 0.5453707E-06 0.191E-05
 d Force = 0.1702025E-05[ 0.416E-02,-0.415E-02]  d Ewald  = 0.1702807E-05-0.782E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1554: real time      0.1554


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772454  see above
  kinetic energy EKIN   =         0.025383
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.55 K)
  nose potential ES     =        -0.001123
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0752: real time      0.0752
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3738: real time      1.3755


--------------------------------------- Ionic step      110  -------------------------------------------




--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1298: real time      0.1298
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4373: real time      0.4374

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5935394E-06  (-0.1250950E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418917 magnetization 

 Broyden mixing:
  rms(total) = 0.19203E-04    rms(broyden)= 0.19054E-04
  rms(prec ) = 0.40827E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533733
  -Hartree energ DENC   =       -27.44110942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253942
  PAW double counting   =        23.35303225      -23.40442046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151960
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245405 eV

  energy without entropy =       -6.77245405  energy(sigma->0) =       -6.77245405


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0567
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1279: real time      0.1279
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4292: real time      0.4293

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1164540E-05  (-0.2068255E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.10655E-04    rms(broyden)= 0.10640E-04
  rms(prec ) = 0.31018E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3988
  1.3988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533733
  -Hartree energ DENC   =       -27.44117708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254768
  PAW double counting   =        23.35321229      -23.40460128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146058
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245522 eV

  energy without entropy =       -6.77245522  energy(sigma->0) =       -6.77245522


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1318: real time      0.1318
    MIXING:  cpu time      0.1207: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4174: real time      0.4176

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1812782E-05  (-0.1096769E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.59213E-05    rms(broyden)= 0.59198E-05
  rms(prec ) = 0.19786E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2555
  1.0901  3.4208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533733
  -Hartree energ DENC   =       -27.44120468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254939
  PAW double counting   =        23.35337366      -23.40476311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143605
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245703 eV

  energy without entropy =       -6.77245703  energy(sigma->0) =       -6.77245703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0667: real time      0.0668
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1292: real time      0.1292
    MIXING:  cpu time      0.1227: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4321: real time      0.4323

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1929967E-05  (-0.3651628E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.36558E-05    rms(broyden)= 0.36556E-05
  rms(prec ) = 0.56377E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0321
  5.5722  1.0262  2.4980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533733
  -Hartree energ DENC   =       -27.44122338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254949
  PAW double counting   =        23.35349977      -23.40488957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141902
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245896 eV

  energy without entropy =       -6.77245896  energy(sigma->0) =       -6.77245896


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0500: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1723: real time      0.1724

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9216032E-07  (-0.3493170E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533733
  -Hartree energ DENC   =       -27.44119996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254620
  PAW double counting   =        23.35334566      -23.40473506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143965
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245905 eV

  energy without entropy =       -6.77245905  energy(sigma->0) =       -6.77245905


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3758     alpha+bet : -0.0552

 val. band max:      -10.3057198272   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1639085704   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1418112568
 Fermi energy:       -10.2277127231

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1639      0.00000
      3       0.3788      0.00000
      4       0.9559      0.00000
      5       0.9617      0.00000
      6       1.3633      0.00000
      7       1.3754      0.00000
      8       1.3902      0.00000
      9       1.9225      0.00000
     10       2.2719      0.00000
     11       2.2854      0.00000
     12       2.7067      0.00000
     13       2.7228      0.00000
     14       2.7503      0.00000
     15       2.8542      0.00000
     16       2.8786      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.007   0.006  -0.002
 -4.036  -6.870  -0.013   0.012  -0.004
 -0.007  -0.013  -0.328  -0.010   0.003
  0.006   0.012  -0.010  -0.330  -0.003
 -0.002  -0.004   0.003  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.270  -0.245   0.074
 -0.410   0.058  -0.038   0.035  -0.010
  0.270  -0.038   0.025  -0.023   0.007
 -0.245   0.035  -0.023   0.021  -0.006
  0.074  -0.010   0.007  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1439: real time      0.1439
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1140: real time      0.1140
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1219: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.97854     7.41148     5.61239     2.75185    -9.15549    -2.49593
  Hartree     8.48326     9.58447     9.37348     0.31693    -1.05440    -0.28746
  E(xc)      -5.96985    -5.86248    -5.88305     0.03162    -0.10521    -0.02868
  Local     -16.05647   -22.69639   -21.42422    -1.93467     6.43659     1.75475
  n-local    -5.39389    -5.85635    -5.76775    -0.13621     0.45315     0.12355
  augment     0.27509     0.24031     0.24705    -0.01023     0.03402     0.00928
  Kinetic    20.60313    17.13690    17.80101    -1.02069     3.39595     0.92576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02754    -0.03231    -0.03134    -0.00140     0.00460     0.00126
  in kB      -0.04413    -0.05176    -0.05022    -0.00224     0.00737     0.00203
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.020      -0.003       0.007       0.046       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.406E+01 0.149E+02 -.135E+02   -.506E+01 -.186E+02 0.168E+02   0.100E+01 0.367E+01 -.333E+01   0.262E-06 -.436E-06 -.998E-06
   -.406E+01 -.149E+02 0.135E+02   0.506E+01 0.186E+02 -.168E+02   -.100E+01 -.367E+01 0.333E+01   0.519E-06 0.147E-05 -.261E-06
 -----------------------------------------------------------------------------------------------
   -.104E-05 -.117E-05 0.958E-06   0.000E+00 0.000E+00 0.000E+00   -.252E-06 -.571E-07 0.511E-07   0.781E-06 0.103E-05 -.126E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92578      4.72773      5.24695         0.000725      0.002128     -0.001823
      5.07422      5.27227      4.75305        -0.000726     -0.002128      0.001823
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245905 eV

  energy  without entropy=       -6.77245905  energy(sigma->0) =       -6.77245905
 d Force = 0.2006312E-05[ 0.119E-05, 0.283E-05]  d Energy = 0.4621929E-05-0.262E-05
 d Force = 0.1158415E-05[ 0.419E-02,-0.419E-02]  d Ewald  = 0.1168988E-05-0.106E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1567: real time      0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772459  see above
  kinetic energy EKIN   =         0.025586
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.91 K)
  nose potential ES     =        -0.001326
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0738: real time      0.0738
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      2.6408: real time      2.6432


--------------------------------------- Ionic step      111  -------------------------------------------




--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0763
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1257: real time      0.1257
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4493: real time      0.4495

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7010626E-05  (-0.2125007E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418919 magnetization 

 Broyden mixing:
  rms(total) = 0.20632E-04    rms(broyden)= 0.20525E-04
  rms(prec ) = 0.57452E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533673
  -Hartree energ DENC   =       -27.44117391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254337
  PAW double counting   =        23.35423362      -23.40562328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145492
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245195 eV

  energy without entropy =       -6.77245195  energy(sigma->0) =       -6.77245195


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0427: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1248: real time      0.1249
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4123: real time      0.4125

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2174429E-05  (-0.3898896E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.13899E-04    rms(broyden)= 0.13890E-04
  rms(prec ) = 0.45526E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9201
  0.9201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533673
  -Hartree energ DENC   =       -27.44126764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255677
  PAW double counting   =        23.35435249      -23.40574246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137646
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245412 eV

  energy without entropy =       -6.77245412  energy(sigma->0) =       -6.77245412


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1305: real time      0.1305
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      0.4319: real time      0.4323

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2336807E-05  (-0.1112831E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.96653E-05    rms(broyden)= 0.96647E-05
  rms(prec ) = 0.32738E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9200
  0.9766  4.8635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533673
  -Hartree energ DENC   =       -27.44124996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255336
  PAW double counting   =        23.35425842      -23.40564806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139337
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245646 eV

  energy without entropy =       -6.77245646  energy(sigma->0) =       -6.77245646


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0578: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1270: real time      0.1270
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4294: real time      0.4296

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3727001E-05  (-0.9148600E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.41668E-05    rms(broyden)= 0.41667E-05
  rms(prec ) = 0.78113E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3825
  5.0662  1.0407  1.0407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533673
  -Hartree energ DENC   =       -27.44120435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254661
  PAW double counting   =        23.35411546      -23.40550450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143657
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246019 eV

  energy without entropy =       -6.77246019  energy(sigma->0) =       -6.77246019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1663: real time      0.1664

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9155952E-07  (-0.1989946E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533673
  -Hartree energ DENC   =       -27.44122019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254883
  PAW double counting   =        23.35421015      -23.40559950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142272
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246028 eV

  energy without entropy =       -6.77246028  energy(sigma->0) =       -6.77246028


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3772     alpha+bet : -0.0552

 val. band max:      -10.3057113601   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1652342803   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1404770798
 Fermi energy:       -10.2277557622

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1652      0.00000
      3       0.3777      0.00000
      4       0.9561      0.00000
      5       0.9642      0.00000
      6       1.3590      0.00000
      7       1.3760      0.00000
      8       1.3883      0.00000
      9       1.9147      0.00000
     10       2.2778      0.00000
     11       2.2835      0.00000
     12       2.7022      0.00000
     13       2.7239      0.00000
     14       2.7553      0.00000
     15       2.8468      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
 -2.342  -4.036  -0.006   0.006  -0.002
 -4.036  -6.870  -0.013   0.012  -0.004
 -0.006  -0.013  -0.329  -0.010   0.003
  0.006   0.012  -0.010  -0.330  -0.003
 -0.002  -0.004   0.003  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.265  -0.251   0.072
 -0.410   0.058  -0.037   0.035  -0.010
  0.265  -0.037   0.024  -0.023   0.007
 -0.251   0.035  -0.023   0.022  -0.006
  0.072  -0.010   0.007  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1450: real time      0.1450
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1222: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.00654     7.03808     6.01379     2.65011    -9.19897    -2.50736
  Hartree     8.47997     9.54068     9.42055     0.30521    -1.05941    -0.28877
  E(xc)      -5.97017    -5.86675    -5.87846     0.03045    -0.10571    -0.02881
  Local     -16.03668   -22.43235   -21.70805    -1.86314     6.46715     1.76278
  n-local    -5.39250    -5.83796    -5.78752    -0.13118     0.45530     0.12411
  augment     0.27519     0.24170     0.24556    -0.00986     0.03418     0.00932
  Kinetic    20.61346    17.27474    17.65284    -0.98295     3.41208     0.93000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02753    -0.03212    -0.03155    -0.00135     0.00463     0.00127
  in kB      -0.04410    -0.05146    -0.05055    -0.00217     0.00741     0.00203
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.017      -0.005       0.007       0.047       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.398E+01 0.146E+02 -.138E+02   -.496E+01 -.182E+02 0.172E+02   0.982E+00 0.360E+01 -.341E+01   0.105E-05 0.108E-05 0.360E-05
   -.398E+01 -.146E+02 0.138E+02   0.496E+01 0.182E+02 -.172E+02   -.982E+00 -.360E+01 0.341E+01   0.391E-06 -.289E-05 0.253E-05
 -----------------------------------------------------------------------------------------------
   -.852E-06 0.342E-05 -.720E-05   0.000E+00 0.000E+00 0.000E+00   -.772E-06 -.275E-06 -.159E-05   0.144E-05 -.181E-05 0.614E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92717      4.73279      5.25282         0.000705      0.002085     -0.001915
      5.07283      5.26721      4.74718        -0.000706     -0.002083      0.001913
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246028 eV

  energy  without entropy=       -6.77246028  energy(sigma->0) =       -6.77246028
 d Force = 0.1361769E-05[ 0.578E-06, 0.215E-05]  d Energy = 0.1227010E-05 0.135E-06
 d Force = 0.5958927E-06[ 0.422E-02,-0.422E-02]  d Ewald  = 0.5964466E-06-0.554E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1606: real time      0.1607


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772460  see above
  kinetic energy EKIN   =         0.025794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.32 K)
  nose potential ES     =        -0.001535
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 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      0.0731: real time      0.0731
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0093
     LOOP+:  cpu time      2.6461: real time      2.6485


--------------------------------------- Ionic step      112  -------------------------------------------




--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0767
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1275: real time      0.1275
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4430: real time      0.4432

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1379486E-05  (-0.1332709E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.16787E-04    rms(broyden)= 0.16608E-04
  rms(prec ) = 0.28159E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533671
  -Hartree energ DENC   =       -27.44129587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256288
  PAW double counting   =        23.35510357      -23.40649401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61135852
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245881 eV

  energy without entropy =       -6.77245881  energy(sigma->0) =       -6.77245881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1812: real time      0.1813

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5808004E-06  (-0.5375533E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533671
  -Hartree energ DENC   =       -27.44121451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255036
  PAW double counting   =        23.35489425      -23.40628403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142860
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245939 eV

  energy without entropy =       -6.77245939  energy(sigma->0) =       -6.77245939


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3838     alpha+bet : -0.0552

 val. band max:      -10.3057143015   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1708057863   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1349085153
 Fermi energy:       -10.2277683557

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1708      0.00000
      3       0.3726      0.00000
      4       0.9565      0.00000
      5       0.9740      0.00000
      6       1.3337      0.00000
      7       1.3770      0.00000
      8       1.3890      0.00000
      9       1.8819      0.00000
     10       2.2777      0.00000
     11       2.2820      0.00000
     12       2.6799      0.00000
     13       2.7262      0.00000
     14       2.7715      0.00000
     15       2.8251      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
 -2.342  -4.036  -0.006   0.006  -0.002
 -4.036  -6.870  -0.013   0.012  -0.003
 -0.006  -0.013  -0.329  -0.010   0.003
  0.006   0.012  -0.010  -0.329  -0.003
 -0.002  -0.003   0.003  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.260  -0.257   0.071
 -0.410   0.058  -0.037   0.036  -0.010
  0.260  -0.037   0.023  -0.023   0.006
 -0.257   0.036  -0.023   0.023  -0.006
  0.071  -0.010   0.006  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1495: real time      0.1496
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1225: real time      0.1225
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.03475     6.66171     6.41837     2.54756    -9.22632    -2.51435
  Hartree     8.47666     9.49654     9.46799     0.29340    -1.06256    -0.28958
  E(xc)      -5.97050    -5.87106    -5.87384     0.02927    -0.10602    -0.02889
  Local     -16.01673   -22.16622   -21.99413    -1.79105     6.48638     1.76770
  n-local    -5.39111    -5.81942    -5.80744    -0.12610     0.45666     0.12446
  augment     0.27530     0.24313     0.24405    -0.00948     0.03429     0.00935
  Kinetic    20.62386    17.41364    17.50351    -0.94492     3.42223     0.93260
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02752    -0.03193    -0.03175    -0.00131     0.00466     0.00128
  in kB      -0.04409    -0.05116    -0.05087    -0.00209     0.00746     0.00205
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.015      -0.006       0.008       0.047       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.390E+01 0.143E+02 -.141E+02   -.487E+01 -.179E+02 0.176E+02   0.963E+00 0.353E+01 -.349E+01   -.611E-05 0.141E-05 -.114E-04
   -.390E+01 -.143E+02 0.141E+02   0.487E+01 0.179E+02 -.176E+02   -.963E+00 -.353E+01 0.349E+01   -.456E-05 -.203E-06 -.452E-05
 -----------------------------------------------------------------------------------------------
   0.667E-05 -.304E-05 0.174E-04   0.000E+00 0.000E+00 0.000E+00   0.293E-05 0.172E-05 0.367E-05   -.107E-04 0.120E-05 -.159E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92860      4.73798      5.25860         0.000686      0.002018     -0.001972
      5.07140      5.26202      4.74140        -0.000687     -0.002018      0.001977
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245939 eV

  energy  without entropy=       -6.77245939  energy(sigma->0) =       -6.77245939
 d Force = 0.8312813E-06[ 0.113E-06, 0.155E-05]  d Energy =-0.8902452E-06 0.172E-05
 d Force = 0.1718477E-07[ 0.426E-02,-0.426E-02]  d Ewald  = 0.1762105E-07-0.436E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1577: real time      0.1577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772459  see above
  kinetic energy EKIN   =         0.026004
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.77 K)
  nose potential ES     =        -0.001744
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0092
     LOOP+:  cpu time      1.3825: real time      1.3842


--------------------------------------- Ionic step      113  -------------------------------------------




--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0773
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1225: real time      0.1225
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4451: real time      0.4452

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2472234E-05  (-0.1223029E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418921 magnetization 

 Broyden mixing:
  rms(total) = 0.21324E-04    rms(broyden)= 0.21153E-04
  rms(prec ) = 0.42456E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533729
  -Hartree energ DENC   =       -27.44113228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254329
  PAW double counting   =        23.35480222      -23.40619107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150222
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245634 eV

  energy without entropy =       -6.77245634  energy(sigma->0) =       -6.77245634


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1201: real time      0.1202
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4077: real time      0.4078

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1266608E-05  (-0.7143651E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.11721E-04    rms(broyden)= 0.11704E-04
  rms(prec ) = 0.31369E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9102
  0.9102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533729
  -Hartree energ DENC   =       -27.44125463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255971
  PAW double counting   =        23.35502777      -23.40641741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139677
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245760 eV

  energy without entropy =       -6.77245760  energy(sigma->0) =       -6.77245760


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1281: real time      0.1282
    MIXING:  cpu time      0.1225: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4309: real time      0.4313

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1027847E-05  (-0.3157865E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.85563E-05    rms(broyden)= 0.85551E-05
  rms(prec ) = 0.24955E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9773
  1.0162  2.9383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533729
  -Hartree energ DENC   =       -27.44123102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255483
  PAW double counting   =        23.35497813      -23.40636770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141659
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245863 eV

  energy without entropy =       -6.77245863  energy(sigma->0) =       -6.77245863


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0583: real time      0.0584
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1267: real time      0.1267
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4299: real time      0.4301

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2713238E-05  (-0.4608843E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.50025E-05    rms(broyden)= 0.50022E-05
  rms(prec ) = 0.74633E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1376
  3.7803  1.0974  1.5351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533729
  -Hartree energ DENC   =       -27.44116172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254071
  PAW double counting   =        23.35486403      -23.40625333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147475
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246134 eV

  energy without entropy =       -6.77246134  energy(sigma->0) =       -6.77246134


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1739: real time      0.1740

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1696314E-06  (-0.3256595E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533729
  -Hartree energ DENC   =       -27.44119717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254578
  PAW double counting   =        23.35492754      -23.40631704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144433
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246151 eV

  energy without entropy =       -6.77246151  energy(sigma->0) =       -6.77246151


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3759     alpha+bet : -0.0552

 val. band max:      -10.3057221675   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1639783406   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1417438268
 Fermi energy:       -10.2277173164

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1640      0.00000
      3       0.3782      0.00000
      4       0.9559      0.00000
      5       0.9635      0.00000
      6       1.3642      0.00000
      7       1.3754      0.00000
      8       1.3889      0.00000
      9       1.9159      0.00000
     10       2.2766      0.00000
     11       2.2850      0.00000
     12       2.7034      0.00000
     13       2.7225      0.00000
     14       2.7535      0.00000
     15       2.8564      0.00000
     16       2.8782      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.006   0.006  -0.002
 -4.036  -6.870  -0.012   0.013  -0.003
 -0.006  -0.012  -0.329  -0.010   0.003
  0.006   0.013  -0.010  -0.329  -0.003
 -0.002  -0.003   0.003  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.255  -0.262   0.069
 -0.410   0.058  -0.036   0.037  -0.010
  0.255  -0.036   0.022  -0.023   0.006
 -0.262   0.037  -0.023   0.024  -0.006
  0.069  -0.010   0.006  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1380: real time      0.1380
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1131: real time      0.1131
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.06313     6.28303     6.82544     2.44440    -9.23730    -2.51685
  Hartree     8.47334     9.45213     9.51574     0.28152    -1.06382    -0.28987
  E(xc)      -5.97082    -5.87538    -5.86918     0.02809    -0.10615    -0.02892
  Local     -15.99665   -21.89845   -22.28199    -1.71851     6.49410     1.76945
  n-local    -5.38971    -5.80078    -5.82749    -0.12100     0.45720     0.12458
  augment     0.27542     0.24456     0.24251    -0.00909     0.03433     0.00936
  Kinetic    20.63436    17.55346    17.35324    -0.90665     3.42629     0.93352
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02746    -0.03169    -0.03199    -0.00124     0.00466     0.00128
  in kB      -0.04400    -0.05077    -0.05126    -0.00199     0.00746     0.00206
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.013      -0.008       0.008       0.048       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.382E+01 0.140E+02 -.144E+02   -.477E+01 -.175E+02 0.180E+02   0.943E+00 0.346E+01 -.356E+01   0.584E-06 -.861E-06 -.151E-05
   -.382E+01 -.140E+02 0.144E+02   0.477E+01 0.175E+02 -.180E+02   -.943E+00 -.346E+01 0.356E+01   0.150E-05 0.304E-05 -.179E-05
 -----------------------------------------------------------------------------------------------
   -.411E-05 -.470E-05 0.509E-05   0.000E+00 0.000E+00 0.000E+00   -.101E-05 -.270E-06 0.538E-06   0.208E-05 0.218E-05 -.329E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93006      4.74332      5.26429         0.000673      0.001966     -0.002055
      5.06994      5.25668      4.73571        -0.000676     -0.001969      0.002057
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000003      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246151 eV

  energy  without entropy=       -6.77246151  energy(sigma->0) =       -6.77246151
 d Force = 0.3354832E-06[-0.416E-06, 0.109E-05]  d Energy = 0.2124290E-05-0.179E-05
 d Force =-0.5739131E-06[ 0.429E-02,-0.429E-02]  d Ewald  =-0.5736038E-06-0.309E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1590: real time      0.1590


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772462  see above
  kinetic energy EKIN   =         0.026213
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.19 K)
  nose potential ES     =        -0.001950
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0772: real time      0.0772
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.6421: real time      2.6443


--------------------------------------- Ionic step      114  -------------------------------------------




--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0759
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1287: real time      0.1288
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4519: real time      0.4521

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5376604E-05  (-0.2327262E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.15434E-04    rms(broyden)= 0.15287E-04
  rms(prec ) = 0.40578E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533846
  -Hartree energ DENC   =       -27.44125461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255654
  PAW double counting   =        23.35460864      -23.40599838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139305
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245597 eV

  energy without entropy =       -6.77245597  energy(sigma->0) =       -6.77245597


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1267: real time      0.1267
    MIXING:  cpu time      0.1241: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      0.4169: real time      0.4170

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1263585E-05  (-0.1698363E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.10084E-04    rms(broyden)= 0.10074E-04
  rms(prec ) = 0.31798E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9459
  0.9459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533846
  -Hartree energ DENC   =       -27.44117899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254459
  PAW double counting   =        23.35446830      -23.40585766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145836
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245723 eV

  energy without entropy =       -6.77245723  energy(sigma->0) =       -6.77245723


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0575: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1204: real time      0.1204
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4234: real time      0.4235

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1621583E-05  (-0.7115410E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.69876E-05    rms(broyden)= 0.69869E-05
  rms(prec ) = 0.22409E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8890
  0.9809  4.7970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533846
  -Hartree energ DENC   =       -27.44120406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254745
  PAW double counting   =        23.35456961      -23.40595905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143768
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245885 eV

  energy without entropy =       -6.77245885  energy(sigma->0) =       -6.77245885


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0665: real time      0.0670
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1289: real time      0.1289
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4182: real time      0.4188

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2585978E-05  (-0.4710941E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.19383E-05    rms(broyden)= 0.19382E-05
  rms(prec ) = 0.27239E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6008
  5.4645  1.1689  1.1689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533846
  -Hartree energ DENC   =       -27.44124773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255291
  PAW double counting   =        23.35472081      -23.40611044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140188
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246144 eV

  energy without entropy =       -6.77246144  energy(sigma->0) =       -6.77246144


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1807: real time      0.1808

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1188298E-07  (-0.1427480E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533846
  -Hartree energ DENC   =       -27.44122721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254986
  PAW double counting   =        23.35464898      -23.40603851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141946
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246145 eV

  energy without entropy =       -6.77246145  energy(sigma->0) =       -6.77246145


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3747     alpha+bet : -0.0552

 val. band max:      -10.3057097279   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1632340017   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1424757262
 Fermi energy:       -10.2277354672

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1632      0.00000
      3       0.3785      0.00000
      4       0.9559      0.00000
      5       0.9624      0.00000
      6       1.3655      0.00000
      7       1.3760      0.00000
      8       1.3915      0.00000
      9       1.9246      0.00000
     10       2.2767      0.00000
     11       2.2877      0.00000
     12       2.7066      0.00000
     13       2.7227      0.00000
     14       2.7523      0.00000
     15       2.8568      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
 -2.342  -4.036  -0.006   0.006  -0.002
 -4.036  -6.870  -0.012   0.013  -0.003
 -0.006  -0.012  -0.330  -0.010   0.002
  0.006   0.013  -0.010  -0.328  -0.003
 -0.002  -0.003   0.002  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.249  -0.268   0.068
 -0.410   0.058  -0.035   0.038  -0.010
  0.249  -0.035   0.021  -0.023   0.006
 -0.268   0.038  -0.023   0.025  -0.006
  0.068  -0.010   0.006  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1422: real time      0.1422
    FORLOC:  cpu time      0.0095: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0162: real time      0.0163
    MIXING:  cpu time      0.1247: real time      0.1247
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.09163     5.90274     7.23423     2.34080    -9.23168    -2.51479
  Hartree     8.46999     9.40753     9.56368     0.26959    -1.06317    -0.28963
  E(xc)      -5.97115    -5.87974    -5.86451     0.02690    -0.10608    -0.02890
  Local     -15.97650   -21.62953   -22.57105    -1.64568     6.49014     1.76800
  n-local    -5.38830    -5.78205    -5.84762    -0.11587     0.45692     0.12448
  augment     0.27552     0.24598     0.24097    -0.00870     0.03430     0.00936
  Kinetic    20.64487    17.69382    17.20233    -0.86822     3.42421     0.93276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02746    -0.03150    -0.03223    -0.00118     0.00464     0.00128
  in kB      -0.04399    -0.05047    -0.05164    -0.00190     0.00743     0.00205
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.011      -0.010       0.009       0.048       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.374E+01 0.137E+02 -.148E+02   -.466E+01 -.171E+02 0.184E+02   0.923E+00 0.339E+01 -.364E+01   0.144E-06 0.370E-05 -.432E-05
   -.374E+01 -.137E+02 0.148E+02   0.466E+01 0.171E+02 -.184E+02   -.923E+00 -.339E+01 0.364E+01   -.181E-05 -.348E-05 0.265E-05
 -----------------------------------------------------------------------------------------------
   0.165E-05 -.476E-06 0.167E-05   0.000E+00 0.000E+00 0.000E+00   0.675E-06 0.543E-07 0.453E-06   -.167E-05 0.221E-06 -.167E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93157      4.74879      5.26988         0.000659      0.001889     -0.002105
      5.06843      5.25121      4.73012        -0.000658     -0.001889      0.002105
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246145 eV

  energy  without entropy=       -6.77246145  energy(sigma->0) =       -6.77246145
 d Force =-0.1594179E-06[-0.889E-06, 0.570E-06]  d Energy =-0.6320685E-07-0.962E-07
 d Force =-0.1173336E-05[ 0.432E-02,-0.433E-02]  d Ewald  =-0.1173159E-05-0.176E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1560: real time      0.1560


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772461  see above
  kinetic energy EKIN   =         0.026417
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.56 K)
  nose potential ES     =        -0.002151
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748150 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0750: real time      0.0751
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.6427: real time      2.6454


--------------------------------------- Ionic step      115  -------------------------------------------




--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0575: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1244: real time      0.1245
    MIXING:  cpu time      0.1228: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4489: real time      0.4491

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2042405E-05  (-0.1531852E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.88573E-05    rms(broyden)= 0.84895E-05
  rms(prec ) = 0.16770E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534025
  -Hartree energ DENC   =       -27.44117396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254302
  PAW double counting   =        23.35371057      -23.40509975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146595
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245940 eV

  energy without entropy =       -6.77245940  energy(sigma->0) =       -6.77245940


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1658: real time      0.1659

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3519942E-06  (-0.2450843E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534025
  -Hartree energ DENC   =       -27.44119756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254632
  PAW double counting   =        23.35376849      -23.40515785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144583
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245975 eV

  energy without entropy =       -6.77245975  energy(sigma->0) =       -6.77245975


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3818     alpha+bet : -0.0552

 val. band max:      -10.3057229155   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1690466926   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1366762229
 Fermi energy:       -10.2277824577

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1690      0.00000
      3       0.3740      0.00000
      4       0.9561      0.00000
      5       0.9717      0.00000
      6       1.3421      0.00000
      7       1.3804      0.00000
      8       1.3842      0.00000
      9       1.8918      0.00000
     10       2.2775      0.00000
     11       2.2831      0.00000
     12       2.6866      0.00000
     13       2.7253      0.00000
     14       2.7677      0.00000
     15       2.8315      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
 -2.342  -4.036  -0.006   0.007  -0.002
 -4.036  -6.870  -0.012   0.013  -0.003
 -0.006  -0.012  -0.330  -0.010   0.002
  0.007   0.013  -0.010  -0.328  -0.003
 -0.002  -0.003   0.002  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.244  -0.273   0.066
 -0.410   0.058  -0.034   0.039  -0.009
  0.244  -0.034   0.020  -0.023   0.006
 -0.273   0.039  -0.023   0.026  -0.006
  0.066  -0.009   0.006  -0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1408: real time      0.1408
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1190: real time      0.1190
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.12019     5.52158     7.64395     2.23697    -9.20928    -2.50812
  Hartree     8.46665     9.36284     9.61173     0.25764    -1.06060    -0.28886
  E(xc)      -5.97147    -5.88409    -5.85982     0.02571    -0.10583    -0.02882
  Local     -15.95631   -21.36002   -22.86077    -1.57269     6.47440     1.76331
  n-local    -5.38689    -5.76328    -5.86780    -0.11073     0.45582     0.12415
  augment     0.27563     0.24738     0.23945    -0.00832     0.03421     0.00933
  Kinetic    20.65542    17.83453    17.05111    -0.82972     3.41591     0.93029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02742    -0.03131    -0.03241    -0.00114     0.00464     0.00128
  in kB      -0.04393    -0.05017    -0.05192    -0.00183     0.00744     0.00205
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.008      -0.012       0.010       0.048       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.366E+01 0.134E+02 -.151E+02   -.456E+01 -.167E+02 0.188E+02   0.902E+00 0.331E+01 -.371E+01   -.349E-05 -.136E-05 -.237E-05
   -.366E+01 -.134E+02 0.151E+02   0.456E+01 0.167E+02 -.188E+02   -.902E+00 -.331E+01 0.371E+01   0.201E-06 0.674E-05 -.130E-04
 -----------------------------------------------------------------------------------------------
   0.843E-06 -.930E-05 0.145E-04   0.000E+00 0.000E+00 0.000E+00   0.710E-06 -.107E-05 0.211E-05   -.329E-05 0.538E-05 -.153E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93311      4.75440      5.27537         0.000643      0.001821     -0.002145
      5.06689      5.24560      4.72463        -0.000644     -0.001826      0.002146
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000005      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245975 eV

  energy  without entropy=       -6.77245975  energy(sigma->0) =       -6.77245975
 d Force =-0.5207204E-06[-0.114E-05, 0.958E-07]  d Energy =-0.1702294E-05 0.118E-05
 d Force =-0.1776346E-05[ 0.436E-02,-0.436E-02]  d Ewald  =-0.1786060E-05 0.971E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1594: real time      0.1595


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772460  see above
  kinetic energy EKIN   =         0.026613
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.83 K)
  nose potential ES     =        -0.002342
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0728: real time      0.0728
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3620: real time      1.3635


--------------------------------------- Ionic step      116  -------------------------------------------




--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1226: real time      0.1226
    MIXING:  cpu time      0.1218: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4381: real time      0.4383

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1587990E-05  (-0.1248532E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418921 magnetization 

 Broyden mixing:
  rms(total) = 0.13534E-04    rms(broyden)= 0.13248E-04
  rms(prec ) = 0.25744E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534269
  -Hartree energ DENC   =       -27.44123999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255365
  PAW double counting   =        23.35261778      -23.40400764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245781 eV

  energy without entropy =       -6.77245781  energy(sigma->0) =       -6.77245781


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0577: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1805: real time      0.1807

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5241236E-06  (-0.2601230E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418921 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534269
  -Hartree energ DENC   =       -27.44133788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256762
  PAW double counting   =        23.35275398      -23.40414428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61132690
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245833 eV

  energy without entropy =       -6.77245833  energy(sigma->0) =       -6.77245833


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3841     alpha+bet : -0.0552

 val. band max:      -10.3056634507   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1711393705   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1345240802
 Fermi energy:       -10.2277313899

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1711      0.00000
      3       0.3731      0.00000
      4       0.9555      0.00000
      5       0.9728      0.00000
      6       1.3369      0.00000
      7       1.3780      0.00000
      8       1.3838      0.00000
      9       1.8857      0.00000
     10       2.2751      0.00000
     11       2.2812      0.00000
     12       2.6822      0.00000
     13       2.7248      0.00000
     14       2.7692      0.00000
     15       2.8258      0.00000
     16       2.8660      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.006   0.007  -0.002
 -4.036  -6.870  -0.012   0.014  -0.003
 -0.006  -0.012  -0.331  -0.010   0.002
  0.007   0.014  -0.010  -0.328  -0.003
 -0.002  -0.003   0.002  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.238  -0.279   0.065
 -0.410   0.058  -0.034   0.039  -0.009
  0.238  -0.034   0.020  -0.023   0.005
 -0.279   0.039  -0.023   0.027  -0.006
  0.065  -0.009   0.005  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1394: real time      0.1394
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0196
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1199: real time      0.1199
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.14875     5.14034     8.05375     2.13314    -9.16997    -2.49681
  Hartree     8.46328     9.31811     9.65977     0.24568    -1.05607    -0.28756
  E(xc)      -5.97182    -5.88847    -5.85516     0.02451    -0.10537    -0.02869
  Local     -15.93610   -21.09041   -23.15053    -1.49969     6.44676     1.75536
  n-local    -5.38547    -5.74450    -5.88797    -0.10559     0.45387     0.12359
  augment     0.27573     0.24879     0.23795    -0.00793     0.03407     0.00928
  Kinetic    20.66592    17.97522    16.89980    -0.79121     3.40133     0.92610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02746    -0.03119    -0.03264    -0.00109     0.00462     0.00127
  in kB      -0.04400    -0.04997    -0.05230    -0.00175     0.00740     0.00203
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.006      -0.014       0.010       0.048       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.357E+01 0.131E+02 -.153E+02   -.445E+01 -.163E+02 0.191E+02   0.881E+00 0.324E+01 -.379E+01   0.487E-05 0.149E-04 -.189E-04
   -.357E+01 -.131E+02 0.153E+02   0.445E+01 0.163E+02 -.191E+02   -.881E+00 -.324E+01 0.379E+01   -.340E-05 -.234E-04 0.262E-04
 -----------------------------------------------------------------------------------------------
   0.106E-05 0.111E-04 -.758E-05   0.000E+00 0.000E+00 0.000E+00   -.248E-06 0.189E-05 -.384E-06   0.147E-05 -.851E-05 0.736E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93469      4.76014      5.28076         0.000626      0.001734     -0.002148
      5.06531      5.23986      4.71924        -0.000624     -0.001729      0.002148
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000004     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245833 eV

  energy  without entropy=       -6.77245833  energy(sigma->0) =       -6.77245833
 d Force =-0.7208137E-06[-0.129E-05,-0.152E-06]  d Energy =-0.1415860E-05 0.695E-06
 d Force =-0.2442246E-05[ 0.439E-02,-0.439E-02]  d Ewald  =-0.2442360E-05 0.114E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1576: real time      0.1576


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772458  see above
  kinetic energy EKIN   =         0.026796
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.96 K)
  nose potential ES     =        -0.002521
  nose kinetic   EPS    =         0.000035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0735: real time      0.0736
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3632: real time      1.3649


--------------------------------------- Ionic step      117  -------------------------------------------




--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0767
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1308: real time      0.1308
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      0.4373: real time      0.4374

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1381347E-05  (-0.1239710E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.23643E-04    rms(broyden)= 0.23506E-04
  rms(prec ) = 0.36813E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534566
  -Hartree energ DENC   =       -27.44146456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258723
  PAW double counting   =        23.35125734      -23.40264826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61122026
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245643 eV

  energy without entropy =       -6.77245643  energy(sigma->0) =       -6.77245643


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0578: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1801: real time      0.1802

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6277518E-06  (-0.5156682E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534566
  -Hartree energ DENC   =       -27.44132053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256517
  PAW double counting   =        23.35095868      -23.40234876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61134370
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245705 eV

  energy without entropy =       -6.77245705  energy(sigma->0) =       -6.77245705


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3855     alpha+bet : -0.0552

 val. band max:      -10.3056718505   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723568423   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1333150082
 Fermi energy:       -10.2277475950

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1724      0.00000
      3       0.3726      0.00000
      4       0.9552      0.00000
      5       0.9732      0.00000
      6       1.3343      0.00000
      7       1.3765      0.00000
      8       1.3831      0.00000
      9       1.8825      0.00000
     10       2.2734      0.00000
     11       2.2801      0.00000
     12       2.6799      0.00000
     13       2.7245      0.00000
     14       2.7699      0.00000
     15       2.8230      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
 -2.342  -4.036  -0.006   0.007  -0.002
 -4.036  -6.870  -0.011   0.014  -0.003
 -0.006  -0.011  -0.331  -0.009   0.002
  0.007   0.014  -0.009  -0.327  -0.003
 -0.002  -0.003   0.002  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.232  -0.284   0.063
 -0.410   0.058  -0.033   0.040  -0.009
  0.232  -0.033   0.019  -0.023   0.005
 -0.284   0.040  -0.023   0.028  -0.006
  0.063  -0.009   0.005  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1477: real time      0.1478
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1195: real time      0.1195
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.17725     4.75982     8.46277     2.02951    -9.11364    -2.48083
  Hartree     8.45994     9.27349     9.70774     0.23374    -1.04958    -0.28571
  E(xc)      -5.97215    -5.89282    -5.85048     0.02332    -0.10473    -0.02851
  Local     -15.91595   -20.82134   -23.43975    -1.42684     6.40716     1.74412
  n-local    -5.38406    -5.72576    -5.90811    -0.10046     0.45108     0.12280
  augment     0.27584     0.25017     0.23645    -0.00755     0.03386     0.00922
  Kinetic    20.67643    18.11566    16.74882    -0.75277     3.38044     0.92017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02744    -0.03104    -0.03283    -0.00103     0.00459     0.00125
  in kB      -0.04397    -0.04973    -0.05260    -0.00166     0.00735     0.00201
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.004      -0.016       0.011       0.048       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.348E+01 0.128E+02 -.156E+02   -.434E+01 -.159E+02 0.195E+02   0.859E+00 0.316E+01 -.386E+01   0.355E-05 0.128E-04 -.192E-04
   -.348E+01 -.128E+02 0.156E+02   0.434E+01 0.159E+02 -.195E+02   -.859E+00 -.316E+01 0.386E+01   -.290E-05 -.197E-04 0.206E-04
 -----------------------------------------------------------------------------------------------
   -.160E-05 0.759E-05 -.207E-05   0.000E+00 0.000E+00 0.000E+00   -.119E-05 0.166E-05 0.257E-06   0.644E-06 -.696E-05 0.131E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93631      4.76601      5.28603         0.000602      0.001663     -0.002145
      5.06369      5.23399      4.71397        -0.000604     -0.001661      0.002145
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000002     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245705 eV

  energy  without entropy=       -6.77245705  energy(sigma->0) =       -6.77245705
 d Force =-0.7429595E-06[-0.117E-05,-0.319E-06]  d Energy =-0.1277719E-05 0.535E-06
 d Force =-0.2973659E-05[ 0.442E-02,-0.442E-02]  d Ewald  =-0.2973891E-05 0.233E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1621: real time      0.1621


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772457  see above
  kinetic energy EKIN   =         0.026965
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.92 K)
  nose potential ES     =        -0.002684
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 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=-1.009
    WAVPRE:  cpu time      0.0733: real time      0.0733
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3760: real time      1.3775


--------------------------------------- Ionic step      118  -------------------------------------------




--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0769
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1308: real time      0.1308
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4460: real time      0.4462

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1823834E-05  (-0.1090926E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418920 magnetization 

 Broyden mixing:
  rms(total) = 0.25375E-04    rms(broyden)= 0.25238E-04
  rms(prec ) = 0.32281E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534922
  -Hartree energ DENC   =       -27.44098835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251371
  PAW double counting   =        23.34835788      -23.39974578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61163135
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245825 eV

  energy without entropy =       -6.77245825  energy(sigma->0) =       -6.77245825


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0580: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1810: real time      0.1811

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3916446E-07  (-0.1449022E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418920 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534922
  -Hartree energ DENC   =       -27.44115631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253864
  PAW double counting   =        23.34870760      -23.40009669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148718
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245829 eV

  energy without entropy =       -6.77245829  energy(sigma->0) =       -6.77245829


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3773     alpha+bet : -0.0552

 val. band max:      -10.3057435923   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1653041314   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1404394609
 Fermi energy:       -10.2277680400

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1653      0.00000
      3       0.3775      0.00000
      4       0.9559      0.00000
      5       0.9647      0.00000
      6       1.3621      0.00000
      7       1.3738      0.00000
      8       1.3864      0.00000
      9       1.9117      0.00000
     10       2.2780      0.00000
     11       2.2839      0.00000
     12       2.7008      0.00000
     13       2.7229      0.00000
     14       2.7566      0.00000
     15       2.8517      0.00000
     16       2.8732      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.005   0.007  -0.001
 -4.036  -6.870  -0.011   0.014  -0.003
 -0.005  -0.011  -0.331  -0.009   0.002
  0.007   0.014  -0.009  -0.327  -0.003
 -0.001  -0.003   0.002  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.226  -0.289   0.062
 -0.410   0.058  -0.032   0.041  -0.009
  0.226  -0.032   0.018  -0.023   0.005
 -0.289   0.041  -0.023   0.029  -0.006
  0.062  -0.009   0.005  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1417: real time      0.1417
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1234: real time      0.1234
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1206: real time      0.1212
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.20562     4.38088     8.87009     1.92632    -9.04028    -2.46016
  Hartree     8.45663     9.22906     9.75553     0.22186    -1.04113    -0.28333
  E(xc)      -5.97244    -5.89713    -5.84579     0.02214    -0.10388    -0.02827
  Local     -15.89589   -20.55341   -23.72782    -1.35429     6.35560     1.72959
  n-local    -5.38268    -5.70712    -5.92819    -0.09535     0.44746     0.12178
  augment     0.27595     0.25155     0.23496    -0.00716     0.03359     0.00914
  Kinetic    20.68699    18.25563    16.59850    -0.71449     3.35322     0.91250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02731    -0.03078    -0.03298    -0.00097     0.00457     0.00125
  in kB      -0.04375    -0.04932    -0.05284    -0.00156     0.00733     0.00200
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040      -0.002      -0.018       0.012       0.048       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.339E+01 0.125E+02 -.159E+02   -.423E+01 -.155E+02 0.198E+02   0.837E+00 0.308E+01 -.393E+01   -.512E-05 -.463E-05 0.111E-04
   -.339E+01 -.125E+02 0.159E+02   0.423E+01 0.155E+02 -.198E+02   -.837E+00 -.308E+01 0.393E+01   0.710E-06 0.156E-04 -.175E-04
 -----------------------------------------------------------------------------------------------
   0.225E-05 -.117E-04 0.938E-05   0.000E+00 0.000E+00 0.000E+00   0.135E-05 -.208E-05 0.535E-06   -.441E-05 0.110E-04 -.639E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93795      4.77200      5.29119         0.000585      0.001671     -0.002226
      5.06205      5.22800      4.70881        -0.000585     -0.001673      0.002229
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000003      0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245829 eV

  energy  without entropy=       -6.77245829  energy(sigma->0) =       -6.77245829
 d Force =-0.6030239E-06[-0.100E-05,-0.206E-06]  d Energy = 0.1235247E-05-0.184E-05
 d Force =-0.3556758E-05[ 0.444E-02,-0.445E-02]  d Ewald  =-0.3557128E-05 0.370E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1605: real time      0.1605


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772458  see above
  kinetic energy EKIN   =         0.027116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.67 K)
  nose potential ES     =        -0.002828
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0732: real time      0.0733
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3875: real time      1.3897


--------------------------------------- Ionic step      119  -------------------------------------------




--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0431: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1263: real time      0.1263
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4350: real time      0.4353

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2379638E-05  (-0.1133349E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.82931E-05    rms(broyden)= 0.78637E-05
  rms(prec ) = 0.20377E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535334
  -Hartree energ DENC   =       -27.44119038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254479
  PAW double counting   =        23.34671949      -23.39810926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146028
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245587 eV

  energy without entropy =       -6.77245587  energy(sigma->0) =       -6.77245587


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1821: real time      0.1822

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5138990E-06  (-0.1420414E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535334
  -Hartree energ DENC   =       -27.44117927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254302
  PAW double counting   =        23.34668423      -23.39807384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147029
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245638 eV

  energy without entropy =       -6.77245638  energy(sigma->0) =       -6.77245638


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3850     alpha+bet : -0.0552

 val. band max:      -10.3057351469   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1710353574   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1346997895
 Fermi energy:       -10.2276858227

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1710      0.00000
      3       0.3832      0.00000
      4       0.9464      0.00000
      5       0.9541      0.00000
      6       1.3283      0.00000
      7       1.3762      0.00000
      8       1.3953      0.00000
      9       1.9253      0.00000
     10       2.2482      0.00000
     11       2.2703      0.00000
     12       2.7097      0.00000
     13       2.7239      0.00000
     14       2.7304      0.00000
     15       2.8271      0.00000
     16       2.8857      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.005   0.007  -0.001
 -4.036  -6.870  -0.011   0.014  -0.003
 -0.005  -0.011  -0.332  -0.009   0.002
  0.007   0.014  -0.009  -0.326  -0.003
 -0.001  -0.003   0.002  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.220  -0.294   0.060
 -0.410   0.058  -0.031   0.042  -0.008
  0.220  -0.031   0.017  -0.022   0.005
 -0.294   0.042  -0.022   0.030  -0.006
  0.060  -0.008   0.005  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1412: real time      0.1412
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1130: real time      0.1131
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1219: real time      0.1219
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.23380     4.00438     9.27477     1.82381    -8.94989    -2.43483
  Hartree     8.45332     9.18490     9.80299     0.21005    -1.03072    -0.28041
  E(xc)      -5.97277    -5.90144    -5.84117     0.02096    -0.10285    -0.02798
  Local     -15.87596   -20.28717   -24.01398    -1.28222     6.29204     1.71178
  n-local    -5.38128    -5.68857    -5.94812    -0.09028     0.44299     0.12052
  augment     0.27606     0.25294     0.23348    -0.00678     0.03325     0.00905
  Kinetic    20.69737    18.39460    16.44909    -0.67645     3.31968     0.90310
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02731    -0.03062    -0.03319    -0.00091     0.00450     0.00123
  in kB      -0.04376    -0.04905    -0.05318    -0.00145     0.00721     0.00196
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040       0.001      -0.020       0.012       0.048       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.330E+01 0.121E+02 -.162E+02   -.411E+01 -.151E+02 0.202E+02   0.814E+00 0.299E+01 -.400E+01   -.313E-05 0.273E-05 0.469E-05
   -.330E+01 -.121E+02 0.162E+02   0.411E+01 0.151E+02 -.202E+02   -.814E+00 -.299E+01 0.400E+01   -.465E-05 0.353E-05 -.253E-05
 -----------------------------------------------------------------------------------------------
   0.570E-05 -.538E-05 -.155E-05   0.000E+00 0.000E+00 0.000E+00   0.191E-05 -.174E-05 -.604E-06   -.778E-05 0.626E-05 0.215E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93964      4.77812      5.29622         0.000548      0.001645     -0.002241
      5.06036      5.22188      4.70378        -0.000548     -0.001646      0.002241
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245638 eV

  energy  without entropy=       -6.77245638  energy(sigma->0) =       -6.77245638
 d Force =-0.2995515E-06[-0.590E-06,-0.919E-08]  d Energy =-0.1904904E-05 0.161E-05
 d Force =-0.4122410E-05[ 0.446E-02,-0.447E-02]  d Ewald  =-0.4122919E-05 0.510E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1568: real time      0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772456  see above
  kinetic energy EKIN   =         0.027246
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.17 K)
  nose potential ES     =        -0.002952
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0005: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
    WAVPRE:  cpu time      0.0769: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3692: real time      1.3715


--------------------------------------- Ionic step      120  -------------------------------------------




--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0759
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1260: real time      0.1261
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4448: real time      0.4449

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4750874E-06  (-0.9288030E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418904 magnetization 

 Broyden mixing:
  rms(total) = 0.26413E-04    rms(broyden)= 0.26274E-04
  rms(prec ) = 0.39654E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535801
  -Hartree energ DENC   =       -27.44128306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256014
  PAW double counting   =        23.34480417      -23.39619435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138673
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245540 eV

  energy without entropy =       -6.77245540  energy(sigma->0) =       -6.77245540


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6057766E-06  (-0.4892335E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418904 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535801
  -Hartree energ DENC   =       -27.44109845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253237
  PAW double counting   =        23.34446828      -23.39585735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154529
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245600 eV

  energy without entropy =       -6.77245600  energy(sigma->0) =       -6.77245600


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3858     alpha+bet : -0.0552

 val. band max:      -10.3057726451   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717792478   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1339933972
 Fermi energy:       -10.2277272527

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1718      0.00000
      3       0.3833      0.00000
      4       0.9460      0.00000
      5       0.9539      0.00000
      6       1.3256      0.00000
      7       1.3779      0.00000
      8       1.3937      0.00000
      9       1.9220      0.00000
     10       2.2497      0.00000
     11       2.2700      0.00000
     12       2.7090      0.00000
     13       2.7234      0.00000
     14       2.7308      0.00000
     15       2.8230      0.00000
     16       2.8850      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.005   0.007  -0.001
 -4.036  -6.870  -0.010   0.015  -0.003
 -0.005  -0.010  -0.332  -0.009   0.002
  0.007   0.015  -0.009  -0.326  -0.002
 -0.001  -0.003   0.002  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.214  -0.299   0.058
 -0.410   0.058  -0.030   0.042  -0.008
  0.214  -0.030   0.016  -0.022   0.004
 -0.299   0.042  -0.022   0.031  -0.006
  0.058  -0.008   0.004  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1378: real time      0.1378
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1224: real time      0.1225
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.26172     3.63120     9.67588     1.72223    -8.84257    -2.40485
  Hartree     8.45005     9.14114     9.85004     0.19835    -1.01836    -0.27696
  E(xc)      -5.97308    -5.90569    -5.83657     0.01979    -0.10161    -0.02763
  Local     -15.85622   -20.02330   -24.29762    -1.21080     6.21659     1.69070
  n-local    -5.37991    -5.67020    -5.96789    -0.08525     0.43768     0.11904
  augment     0.27616     0.25431     0.23202    -0.00640     0.03285     0.00893
  Kinetic    20.70770    18.53237    16.30105    -0.63877     3.27987     0.89198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02727    -0.03043    -0.03335    -0.00085     0.00445     0.00121
  in kB      -0.04370    -0.04875    -0.05342    -0.00136     0.00714     0.00194
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040       0.003      -0.021       0.013       0.048       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.321E+01 0.118E+02 -.165E+02   -.400E+01 -.147E+02 0.205E+02   0.791E+00 0.291E+01 -.406E+01   0.295E-05 -.121E-04 0.169E-04
   -.321E+01 -.118E+02 0.165E+02   0.400E+01 0.147E+02 -.205E+02   -.791E+00 -.291E+01 0.406E+01   0.707E-05 0.115E-04 -.184E-04
 -----------------------------------------------------------------------------------------------
   -.485E-05 -.346E-05 0.355E-05   0.000E+00 0.000E+00 0.000E+00   -.186E-05 -.231E-06 0.649E-06   0.100E-04 -.585E-06 -.150E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94135      4.78435      5.30113         0.000529      0.001630     -0.002296
      5.05865      5.21565      4.69887        -0.000526     -0.001634      0.002298
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000004      0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245600 eV

  energy  without entropy=       -6.77245600  energy(sigma->0) =       -6.77245600
 d Force = 0.6525971E-08[-0.390E-06, 0.403E-06]  d Energy =-0.3832099E-06 0.390E-06
 d Force =-0.4664764E-05[ 0.448E-02,-0.449E-02]  d Ewald  =-0.4665403E-05 0.639E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1553


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772456  see above
  kinetic energy EKIN   =         0.027352
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.41 K)
  nose potential ES     =        -0.003053
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0787: real time      0.0787
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3577: real time      1.3594


--------------------------------------- Ionic step      121  -------------------------------------------




--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0751
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0574: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1267: real time      0.1267
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4440: real time      0.4442

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8438639E-06  (-0.1034968E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418919 magnetization 

 Broyden mixing:
  rms(total) = 0.23233E-04    rms(broyden)= 0.23082E-04
  rms(prec ) = 0.33935E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536319
  -Hartree energ DENC   =       -27.44096940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251411
  PAW double counting   =        23.34240225      -23.39379060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61166222
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245624 eV

  energy without entropy =       -6.77245624  energy(sigma->0) =       -6.77245624


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1655

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3356657E-06  (-0.1403114E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418919 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536319
  -Hartree energ DENC   =       -27.44112808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253712
  PAW double counting   =        23.34268664      -23.39407590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152597
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245658 eV

  energy without entropy =       -6.77245658  energy(sigma->0) =       -6.77245658


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3839     alpha+bet : -0.0552

 val. band max:      -10.3057629845   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1704004178   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1353625667
 Fermi energy:       -10.2277306330

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1704      0.00000
      3       0.3822      0.00000
      4       0.9493      0.00000
      5       0.9548      0.00000
      6       1.3329      0.00000
      7       1.3821      0.00000
      8       1.3879      0.00000
      9       1.9180      0.00000
     10       2.2580      0.00000
     11       2.2740      0.00000
     12       2.7112      0.00000
     13       2.7193      0.00000
     14       2.7368      0.00000
     15       2.8281      0.00000
     16       2.8828      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.005   0.007  -0.001
 -4.036  -6.870  -0.010   0.015  -0.003
 -0.005  -0.010  -0.333  -0.009   0.002
  0.007   0.015  -0.009  -0.326  -0.002
 -0.001  -0.003   0.002  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.208  -0.304   0.057
 -0.410   0.058  -0.029   0.043  -0.008
  0.208  -0.029   0.015  -0.022   0.004
 -0.304   0.043  -0.022   0.032  -0.006
  0.057  -0.008   0.004  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1378: real time      0.1378
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1117: real time      0.1118
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1229: real time      0.1230
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.28932     3.26224    10.07244     1.62181    -8.71846    -2.37027
  Hartree     8.44682     9.09788     9.89655     0.18679    -1.00407    -0.27298
  E(xc)      -5.97340    -5.90991    -5.83204     0.01864    -0.10019    -0.02724
  Local     -15.83670   -19.76241   -24.57804    -1.14021     6.12935     1.66639
  n-local    -5.37854    -5.65204    -5.98742    -0.08027     0.43154     0.11733
  augment     0.27626     0.25567     0.23057    -0.00602     0.03239     0.00881
  Kinetic    20.71791    18.66857    16.15468    -0.60153     3.23385     0.87916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02723    -0.03026    -0.03353    -0.00080     0.00442     0.00120
  in kB      -0.04363    -0.04848    -0.05372    -0.00128     0.00707     0.00193
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040       0.005      -0.023       0.013       0.047       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.311E+01 0.114E+02 -.167E+02   -.388E+01 -.143E+02 0.208E+02   0.768E+00 0.282E+01 -.413E+01   0.491E-05 -.130E-04 0.149E-04
   -.311E+01 -.114E+02 0.167E+02   0.388E+01 0.143E+02 -.208E+02   -.768E+00 -.282E+01 0.413E+01   0.885E-05 0.830E-05 -.135E-04
 -----------------------------------------------------------------------------------------------
   -.126E-04 0.577E-05 -.452E-06   0.000E+00 0.000E+00 0.000E+00   -.510E-05 0.203E-05 0.454E-07   0.138E-04 -.466E-05 0.142E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94310      4.79069      5.30591         0.000516      0.001625     -0.002385
      5.05690      5.20931      4.69409        -0.000520     -0.001621      0.002386
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000003      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245658 eV

  energy  without entropy=       -6.77245658  energy(sigma->0) =       -6.77245658
 d Force = 0.1204944E-06[-0.378E-06, 0.619E-06]  d Energy = 0.5737531E-06-0.453E-06
 d Force =-0.5178620E-05[ 0.450E-02,-0.451E-02]  d Ewald  =-0.5179390E-05 0.770E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1591: real time      0.1592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772457  see above
  kinetic energy EKIN   =         0.027433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.35 K)
  nose potential ES     =        -0.003129
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
    WAVPRE:  cpu time      0.0762: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3581: real time      1.3596


--------------------------------------- Ionic step      122  -------------------------------------------




--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0665: real time      0.0667
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1291: real time      0.1291
    MIXING:  cpu time      0.1209: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4495: real time      0.4498

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3616775E-06  (-0.8434808E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.16838E-04    rms(broyden)= 0.16614E-04
  rms(prec ) = 0.24262E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536885
  -Hartree energ DENC   =       -27.44133177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256658
  PAW double counting   =        23.34142379      -23.39281438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61135611
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245660 eV

  energy without entropy =       -6.77245660  energy(sigma->0) =       -6.77245660


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0677: real time      0.0677
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1814: real time      0.1816

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2629361E-06  (-0.4394880E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536885
  -Hartree energ DENC   =       -27.44123557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255190
  PAW double counting   =        23.34122674      -23.39261670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143851
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245686 eV

  energy without entropy =       -6.77245686  energy(sigma->0) =       -6.77245686


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3804     alpha+bet : -0.0552

 val. band max:      -10.3057192572   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1678909203   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1378283369
 Fermi energy:       -10.2278173694

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1679      0.00000
      3       0.3761      0.00000
      4       0.9552      0.00000
      5       0.9684      0.00000
      6       1.3553      0.00000
      7       1.3730      0.00000
      8       1.3852      0.00000
      9       1.8929      0.00000
     10       2.2804      0.00000
     11       2.2876      0.00000
     12       2.6910      0.00000
     13       2.7227      0.00000
     14       2.7642      0.00000
     15       2.8484      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
 -2.342  -4.036  -0.005   0.007  -0.001
 -4.036  -6.870  -0.010   0.015  -0.003
 -0.005  -0.010  -0.333  -0.009   0.002
  0.007   0.015  -0.009  -0.325  -0.002
 -0.001  -0.003   0.002  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.201  -0.308   0.055
 -0.410   0.058  -0.028   0.044  -0.008
  0.201  -0.028   0.014  -0.021   0.004
 -0.308   0.044  -0.021   0.033  -0.006
  0.055  -0.008   0.004  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1442: real time      0.1442
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1122: real time      0.1122
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1240: real time      0.1240
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.31652     2.89839    10.46349     1.52281    -8.57778    -2.33115
  Hartree     8.44362     9.05520     9.94239     0.17539    -0.98787    -0.26847
  E(xc)      -5.97372    -5.91409    -5.82758     0.01750    -0.09857    -0.02679
  Local     -15.81746   -19.50511   -24.85454    -1.07060     6.03044     1.63889
  n-local    -5.37719    -5.63411    -6.00668    -0.07537     0.42458     0.11539
  augment     0.27636     0.25703     0.22913    -0.00565     0.03187     0.00867
  Kinetic    20.72789    18.80282    16.01030    -0.56482     3.18168     0.86465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02729    -0.03014    -0.03374    -0.00075     0.00435     0.00119
  in kB      -0.04373    -0.04828    -0.05406    -0.00120     0.00696     0.00190
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040       0.007      -0.026       0.014       0.047       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.301E+01 0.111E+02 -.170E+02   -.376E+01 -.138E+02 0.212E+02   0.744E+00 0.274E+01 -.419E+01   -.675E-06 0.508E-05 -.107E-04
   -.301E+01 -.111E+02 0.170E+02   0.376E+01 0.138E+02 -.212E+02   -.744E+00 -.274E+01 0.419E+01   -.240E-05 -.130E-05 0.960E-05
 -----------------------------------------------------------------------------------------------
   0.832E-06 -.313E-05 -.108E-05   0.000E+00 0.000E+00 0.000E+00   0.274E-06 -.893E-06 -.278E-06   -.308E-05 0.378E-05 -.111E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94487      4.79715      5.31054         0.000496      0.001533     -0.002417
      5.05513      5.20285      4.68946        -0.000498     -0.001533      0.002414
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245686 eV

  energy  without entropy=       -6.77245686  energy(sigma->0) =       -6.77245686
 d Force =-0.9932312E-07[-0.855E-06, 0.657E-06]  d Energy = 0.2889478E-06-0.388E-06
 d Force =-0.5658543E-05[ 0.451E-02,-0.452E-02]  d Ewald  =-0.5659434E-05 0.892E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1560: real time      0.1560


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772457  see above
  kinetic energy EKIN   =         0.027486
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.96 K)
  nose potential ES     =        -0.003179
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0763: real time      0.0763
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3851: real time      1.3867


--------------------------------------- Ionic step      123  -------------------------------------------




--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0757
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0577: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1290: real time      0.1291
    MIXING:  cpu time      0.1228: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4519: real time      0.4522

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3189276E-05  (-0.1110028E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418921 magnetization 

 Broyden mixing:
  rms(total) = 0.15987E-04    rms(broyden)= 0.15758E-04
  rms(prec ) = 0.32349E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537495
  -Hartree energ DENC   =       -27.44124120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255356
  PAW double counting   =        23.34006960      -23.39145932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143743
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245341 eV

  energy without entropy =       -6.77245341  energy(sigma->0) =       -6.77245341


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8846222E-06  (-0.5189151E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418921 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537495
  -Hartree energ DENC   =       -27.44133887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256723
  PAW double counting   =        23.34026001      -23.39165028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61135377
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245430 eV

  energy without entropy =       -6.77245430  energy(sigma->0) =       -6.77245430


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3866     alpha+bet : -0.0552

 val. band max:      -10.3056768834   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732795729   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1323973105
 Fermi energy:       -10.2277669699

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1733      0.00000
      3       0.3732      0.00000
      4       0.9544      0.00000
      5       0.9726      0.00000
      6       1.3330      0.00000
      7       1.3748      0.00000
      8       1.3823      0.00000
      9       1.8797      0.00000
     10       2.2709      0.00000
     11       2.2808      0.00000
     12       2.6782      0.00000
     13       2.7239      0.00000
     14       2.7713      0.00000
     15       2.8224      0.00000
     16       2.8622      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.005   0.008  -0.001
 -4.036  -6.870  -0.009   0.015  -0.003
 -0.005  -0.009  -0.333  -0.009   0.001
  0.008   0.015  -0.009  -0.325  -0.002
 -0.001  -0.003   0.001  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.195  -0.313   0.053
 -0.410   0.058  -0.028   0.044  -0.007
  0.195  -0.028   0.013  -0.021   0.004
 -0.313   0.044  -0.021   0.034  -0.006
  0.053  -0.007   0.004  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1473: real time      0.1473
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1119
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.34326     2.54055    10.84808     1.42546    -8.42083    -2.28757
  Hartree     8.44048     9.01323     9.98748     0.16418    -0.96980    -0.26346
  E(xc)      -5.97405    -5.91820    -5.82320     0.01638    -0.09677    -0.02629
  Local     -15.79854   -19.25208   -25.12648    -1.00216     5.92011     1.60825
  n-local    -5.37587    -5.61649    -6.02562    -0.07055     0.41681     0.11324
  augment     0.27645     0.25839     0.22770    -0.00529     0.03129     0.00850
  Kinetic    20.73776    18.93490    15.86834    -0.52872     3.12348     0.84850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02729    -0.02995    -0.03396    -0.00071     0.00430     0.00117
  in kB      -0.04372    -0.04798    -0.05441    -0.00114     0.00689     0.00187
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.009      -0.028       0.015       0.046       0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.292E+01 0.107E+02 -.172E+02   -.363E+01 -.134E+02 0.215E+02   0.719E+00 0.265E+01 -.425E+01   -.133E-05 0.142E-04 -.249E-04
   -.292E+01 -.107E+02 0.172E+02   0.363E+01 0.134E+02 -.215E+02   -.719E+00 -.265E+01 0.425E+01   -.469E-05 -.564E-05 0.196E-04
 -----------------------------------------------------------------------------------------------
   0.594E-05 -.828E-05 0.716E-05   0.000E+00 0.000E+00 0.000E+00   0.313E-05 -.216E-05 0.652E-06   -.602E-05 0.853E-05 -.534E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94667      4.80370      5.31503         0.000485      0.001473     -0.002497
      5.05333      5.19630      4.68497        -0.000482     -0.001475      0.002500
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000002      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245430 eV

  energy  without entropy=       -6.77245430  energy(sigma->0) =       -6.77245430
 d Force =-0.6108571E-06[-0.139E-05, 0.171E-06]  d Energy =-0.2567590E-05 0.196E-05
 d Force =-0.6099396E-05[ 0.452E-02,-0.453E-02]  d Ewald  =-0.6100397E-05 0.100E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1581: real time      0.1582


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772454  see above
  kinetic energy EKIN   =         0.027510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.24 K)
  nose potential ES     =        -0.003202
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
    WAVPRE:  cpu time      0.0768: real time      0.0768
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3766: real time      1.3782


--------------------------------------- Ionic step      124  -------------------------------------------




--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0758
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1239: real time      0.1239
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4463: real time      0.4465

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1932535E-05  (-0.1211944E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.14609E-04    rms(broyden)= 0.14361E-04
  rms(prec ) = 0.36847E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538145
  -Hartree energ DENC   =       -27.44143505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258060
  PAW double counting   =        23.33978208      -23.39117260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61127438
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245148 eV

  energy without entropy =       -6.77245148  energy(sigma->0) =       -6.77245148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0555
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1259: real time      0.1259
    MIXING:  cpu time      0.1227: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4291: real time      0.4292

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1044637E-05  (-0.2516525E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.11858E-04    rms(broyden)= 0.11843E-04
  rms(prec ) = 0.30766E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6853
  2.6853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538145
  -Hartree energ DENC   =       -27.44137064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257034
  PAW double counting   =        23.33968545      -23.39107570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61132984
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245252 eV

  energy without entropy =       -6.77245252  energy(sigma->0) =       -6.77245252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0578: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1252: real time      0.1252
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4271: real time      0.4274

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3042214E-05  (-0.3484846E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.10308E-04    rms(broyden)= 0.10307E-04
  rms(prec ) = 0.14145E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8835
  0.7432  3.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538145
  -Hartree energ DENC   =       -27.44109289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252765
  PAW double counting   =        23.33939995      -23.39078885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156930
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245557 eV

  energy without entropy =       -6.77245557  energy(sigma->0) =       -6.77245557


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1664: real time      0.1665

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6944666E-07  (-0.6461320E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538145
  -Hartree energ DENC   =       -27.44111762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253136
  PAW double counting   =        23.33945000      -23.39083910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154815
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245564 eV

  energy without entropy =       -6.77245564  energy(sigma->0) =       -6.77245564


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3775     alpha+bet : -0.0552

 val. band max:      -10.3057740764   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1656244954   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1401495810
 Fermi energy:       -10.2278325969

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1656      0.00000
      3       0.3778      0.00000
      4       0.9557      0.00000
      5       0.9643      0.00000
      6       1.3641      0.00000
      7       1.3704      0.00000
      8       1.3871      0.00000
      9       1.9131      0.00000
     10       2.2753      0.00000
     11       2.2847      0.00000
     12       2.7020      0.00000
     13       2.7225      0.00000
     14       2.7574      0.00000
     15       2.8493      0.00000
     16       2.8674      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.005   0.008  -0.001
 -4.036  -6.870  -0.009   0.015  -0.002
 -0.005  -0.009  -0.334  -0.009   0.001
  0.008   0.015  -0.009  -0.324  -0.002
 -0.001  -0.002   0.001  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.188  -0.317   0.051
 -0.410   0.058  -0.027   0.045  -0.007
  0.188  -0.027   0.012  -0.021   0.003
 -0.317   0.045  -0.021   0.035  -0.006
  0.051  -0.007   0.003  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1476: real time      0.1476
    FORLOC:  cpu time      0.0098: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1133: real time      0.1134
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1224: real time      0.1224
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.36947     2.18960    11.22525     1.33000    -8.24797    -2.23964
  Hartree     8.43742     8.97209    10.03175     0.15318    -0.94989    -0.25793
  E(xc)      -5.97431    -5.92218    -5.81885     0.01528    -0.09478    -0.02574
  Local     -15.78002   -19.00392   -25.39324    -0.93505     5.79860     1.57455
  n-local    -5.37459    -5.59922    -6.04422    -0.06583     0.40826     0.11087
  augment     0.27654     0.25971     0.22628    -0.00494     0.03065     0.00831
  Kinetic    20.74750    19.06454    15.72912    -0.49330     3.05935     0.83071
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02718    -0.02964    -0.03415    -0.00065     0.00422     0.00114
  in kB      -0.04355    -0.04749    -0.05472    -0.00105     0.00676     0.00182
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.011      -0.030       0.015       0.045       0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.282E+01 0.104E+02 -.175E+02   -.351E+01 -.129E+02 0.218E+02   0.695E+00 0.256E+01 -.431E+01   -.291E-05 -.168E-04 0.260E-04
   -.282E+01 -.104E+02 0.175E+02   0.351E+01 0.129E+02 -.218E+02   -.695E+00 -.256E+01 0.431E+01   0.543E-05 0.119E-04 -.254E-04
 -----------------------------------------------------------------------------------------------
   -.251E-05 0.509E-05 -.127E-05   0.000E+00 0.000E+00 0.000E+00   -.116E-05 0.149E-05 0.199E-06   0.252E-05 -.495E-05 0.608E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94850      4.81034      5.31938         0.000471      0.001429     -0.002605
      5.05150      5.18966      4.68062        -0.000472     -0.001428      0.002605
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000002     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245564 eV

  energy  without entropy=       -6.77245564  energy(sigma->0) =       -6.77245564
 d Force =-0.1139037E-05[-0.193E-05,-0.353E-06]  d Energy = 0.1339140E-05-0.248E-05
 d Force =-0.6496888E-05[ 0.452E-02,-0.453E-02]  d Ewald  =-0.6497994E-05 0.111E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1588: real time      0.1589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772456  see above
  kinetic energy EKIN   =         0.027505
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.18 K)
  nose potential ES     =        -0.003198
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0727: real time      0.0727
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.2256: real time      2.2276


--------------------------------------- Ionic step      125  -------------------------------------------




--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0667: real time      0.0670
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1238: real time      0.1238
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4469: real time      0.4473

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1022562E-04  (-0.1726549E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.18709E-04    rms(broyden)= 0.18570E-04
  rms(prec ) = 0.55496E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538828
  -Hartree energ DENC   =       -27.44097506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251763
  PAW double counting   =        23.33944715      -23.39083642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61167335
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244534 eV

  energy without entropy =       -6.77244534  energy(sigma->0) =       -6.77244534


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1235: real time      0.1236
    MIXING:  cpu time      0.1212: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4107: real time      0.4109

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2340503E-05  (-0.4310627E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.15946E-04    rms(broyden)= 0.15938E-04
  rms(prec ) = 0.45739E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8561
  0.8561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538828
  -Hartree energ DENC   =       -27.44102207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252316
  PAW double counting   =        23.33943234      -23.39082171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61163411
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244768 eV

  energy without entropy =       -6.77244768  energy(sigma->0) =       -6.77244768


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0569
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1301: real time      0.1302
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4325: real time      0.4327

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3665732E-05  (-0.2661046E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.76892E-05    rms(broyden)= 0.76884E-05
  rms(prec ) = 0.24099E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1658
  0.8510  3.4807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538828
  -Hartree energ DENC   =       -27.44122912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255081
  PAW double counting   =        23.33966655      -23.39105663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145767
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245135 eV

  energy without entropy =       -6.77245135  energy(sigma->0) =       -6.77245135


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1244: real time      0.1245
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4183: real time      0.4185

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2641038E-05  (-0.3961318E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.74738E-05    rms(broyden)= 0.74737E-05
  rms(prec ) = 0.10701E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9667
  5.5368  1.0032  2.3602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538828
  -Hartree energ DENC   =       -27.44135658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256753
  PAW double counting   =        23.33976055      -23.39115090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61134930
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245399 eV

  energy without entropy =       -6.77245399  energy(sigma->0) =       -6.77245399


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1804: real time      0.1806

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2412047E-06  (-0.2657785E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538828
  -Hartree energ DENC   =       -27.44121961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254670
  PAW double counting   =        23.33953366      -23.39092326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146643
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245423 eV

  energy without entropy =       -6.77245423  energy(sigma->0) =       -6.77245423


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3759     alpha+bet : -0.0552

 val. band max:      -10.3057332146   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1643256198   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1414075948
 Fermi energy:       -10.2276916324

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1643      0.00000
      3       0.3794      0.00000
      4       0.9548      0.00000
      5       0.9600      0.00000
      6       1.3573      0.00000
      7       1.3809      0.00000
      8       1.3921      0.00000
      9       1.9197      0.00000
     10       2.2806      0.00000
     11       2.2856      0.00000
     12       2.7089      0.00000
     13       2.7187      0.00000
     14       2.7503      0.00000
     15       2.8527      0.00000
     16       2.8844      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.004   0.008  -0.001
 -4.036  -6.870  -0.009   0.016  -0.002
 -0.004  -0.009  -0.334  -0.008   0.001
  0.008   0.016  -0.008  -0.324  -0.002
 -0.001  -0.002   0.001  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.182  -0.321   0.049
 -0.410   0.058  -0.026   0.045  -0.007
  0.182  -0.026   0.011  -0.020   0.003
 -0.321   0.045  -0.020   0.036  -0.005
  0.049  -0.007   0.003  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1122: real time      0.1122
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1255: real time      0.1255
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.39510     1.84637    11.59411     1.23668    -8.05963    -2.18746
  Hartree     8.43440     8.93182    10.07499     0.14243    -0.92819    -0.25192
  E(xc)      -5.97462    -5.92612    -5.81465     0.01421    -0.09262    -0.02514
  Local     -15.76189   -18.76121   -25.65404    -0.86944     5.66617     1.53787
  n-local    -5.37332    -5.58231    -6.06238    -0.06120     0.39894     0.10828
  augment     0.27662     0.26097     0.22488    -0.00460     0.02995     0.00812
  Kinetic    20.75692    19.19119    15.59294    -0.45868     2.98948     0.81136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02723    -0.02953    -0.03440    -0.00061     0.00411     0.00110
  in kB      -0.04362    -0.04732    -0.05512    -0.00097     0.00658     0.00177
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.013      -0.032       0.016       0.044       0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.271E+01 0.100E+02 -.177E+02   -.338E+01 -.125E+02 0.220E+02   0.670E+00 0.247E+01 -.436E+01   -.408E-06 -.606E-06 0.121E-05
   -.271E+01 -.100E+02 0.177E+02   0.338E+01 0.125E+02 -.220E+02   -.670E+00 -.247E+01 0.436E+01   -.193E-06 0.760E-06 -.778E-06
 -----------------------------------------------------------------------------------------------
   0.116E-05 -.793E-06 -.652E-06   0.000E+00 0.000E+00 0.000E+00   0.460E-06 -.368E-06 -.169E-06   -.601E-06 0.155E-06 0.435E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95035      4.81707      5.32357         0.000439      0.001338     -0.002649
      5.04965      5.18293      4.67643        -0.000438     -0.001339      0.002648
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245423 eV

  energy  without entropy=       -6.77245423  energy(sigma->0) =       -6.77245423
 d Force =-0.1714844E-05[-0.257E-05,-0.861E-06]  d Energy =-0.1406593E-05-0.308E-06
 d Force =-0.6846876E-05[ 0.451E-02,-0.453E-02]  d Ewald  =-0.6838262E-05-0.861E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1570: real time      0.1570


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772454  see above
  kinetic energy EKIN   =         0.027469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.77 K)
  nose potential ES     =        -0.003167
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 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      0.0757: real time      0.0758
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      2.6376: real time      2.6400


--------------------------------------- Ionic step      126  -------------------------------------------




--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1278: real time      0.1278
    MIXING:  cpu time      0.1187: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4321: real time      0.4323

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5032192E-05  (-0.8955773E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.13202E-04    rms(broyden)= 0.12937E-04
  rms(prec ) = 0.26894E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539543
  -Hartree energ DENC   =       -27.44131756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256389
  PAW double counting   =        23.33993924      -23.39132865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138772
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244896 eV

  energy without entropy =       -6.77244896  energy(sigma->0) =       -6.77244896


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0669: real time      0.0670
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1808: real time      0.1810

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6369945E-06  (-0.8156967E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539543
  -Hartree energ DENC   =       -27.44125509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255432
  PAW double counting   =        23.33989169      -23.39128104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144134
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244959 eV

  energy without entropy =       -6.77244959  energy(sigma->0) =       -6.77244959


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3846     alpha+bet : -0.0552

 val. band max:      -10.3057206714   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714609683   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1342597032
 Fermi energy:       -10.2278141535

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1715      0.00000
      3       0.3754      0.00000
      4       0.9545      0.00000
      5       0.9697      0.00000
      6       1.3410      0.00000
      7       1.3749      0.00000
      8       1.3818      0.00000
      9       1.8829      0.00000
     10       2.2738      0.00000
     11       2.2836      0.00000
     12       2.6833      0.00000
     13       2.7230      0.00000
     14       2.7687      0.00000
     15       2.8330      0.00000
     16       2.8616      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.004   0.008  -0.001
 -4.036  -6.870  -0.008   0.016  -0.002
 -0.004  -0.008  -0.334  -0.008   0.001
  0.008   0.016  -0.008  -0.324  -0.002
 -0.001  -0.002   0.001  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.175  -0.325   0.047
 -0.410   0.058  -0.025   0.046  -0.007
  0.175  -0.025   0.011  -0.020   0.003
 -0.325   0.046  -0.020   0.036  -0.005
  0.047  -0.007   0.003  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1468: real time      0.1468
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1128: real time      0.1129
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1203: real time      0.1203
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.42007     1.51170    11.95376     1.14570    -7.85627    -2.13118
  Hartree     8.43148     8.89258    10.11716     0.13196    -0.90478    -0.24544
  E(xc)      -5.97491    -5.92995    -5.81054     0.01317    -0.09028    -0.02449
  Local     -15.74424   -18.52456   -25.90836    -0.80548     5.52322     1.49830
  n-local    -5.37208    -5.56583    -6.08009    -0.05670     0.38888     0.10550
  augment     0.27671     0.26219     0.22352    -0.00426     0.02920     0.00792
  Kinetic    20.76613    19.31471    15.46021    -0.42495     2.91408     0.79049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02723    -0.02942    -0.03459    -0.00056     0.00404     0.00109
  in kB      -0.04363    -0.04713    -0.05542    -0.00090     0.00647     0.00175
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.015      -0.034       0.016       0.043       0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.261E+01 0.963E+01 -.179E+02   -.326E+01 -.120E+02 0.223E+02   0.644E+00 0.238E+01 -.442E+01   -.679E-05 -.517E-05 -.286E-05
   -.261E+01 -.963E+01 0.179E+02   0.326E+01 0.120E+02 -.223E+02   -.644E+00 -.238E+01 0.442E+01   -.451E-05 0.161E-05 0.381E-05
 -----------------------------------------------------------------------------------------------
   0.120E-04 0.113E-05 -.405E-05   0.000E+00 0.000E+00 0.000E+00   0.362E-05 -.800E-06 -.669E-06   -.113E-04 -.356E-05 0.951E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95223      4.82389      5.32761         0.000386      0.001242     -0.002722
      5.04777      5.17611      4.67239        -0.000382     -0.001246      0.002718
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000003     -0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244959 eV

  energy  without entropy=       -6.77244959  energy(sigma->0) =       -6.77244959
 d Force =-0.2537249E-05[-0.357E-05,-0.151E-05]  d Energy =-0.4636402E-05 0.210E-05
 d Force =-0.7145840E-05[ 0.450E-02,-0.452E-02]  d Ewald  =-0.7147117E-05 0.128E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1607: real time      0.1608


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772450  see above
  kinetic energy EKIN   =         0.027405
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.02 K)
  nose potential ES     =        -0.003109
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
    WAVPRE:  cpu time      0.0727: real time      0.0727
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3681: real time      1.3699


--------------------------------------- Ionic step      127  -------------------------------------------




--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0780
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1242: real time      0.1242
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4332: real time      0.4333

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6856933E-05  (-0.8915708E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418917 magnetization 

 Broyden mixing:
  rms(total) = 0.20886E-04    rms(broyden)= 0.20695E-04
  rms(prec ) = 0.45567E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540282
  -Hartree energ DENC   =       -27.44125518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255785
  PAW double counting   =        23.34077436      -23.39216399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144439
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244210 eV

  energy without entropy =       -6.77244210  energy(sigma->0) =       -6.77244210


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1227: real time      0.1228
    MIXING:  cpu time      0.1214: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4099: real time      0.4101

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1381292E-05  (-0.2194481E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.13513E-04    rms(broyden)= 0.13496E-04
  rms(prec ) = 0.35828E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9217
  0.9217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540282
  -Hartree energ DENC   =       -27.44133055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256734
  PAW double counting   =        23.34094751      -23.39233768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137935
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244348 eV

  energy without entropy =       -6.77244348  energy(sigma->0) =       -6.77244348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1308: real time      0.1308
    MIXING:  cpu time      0.1244: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.4357: real time      0.4357

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1359075E-05  (-0.4577956E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.93203E-05    rms(broyden)= 0.93189E-05
  rms(prec ) = 0.27470E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0738
  1.0026  3.1451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540282
  -Hartree energ DENC   =       -27.44127776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255817
  PAW double counting   =        23.34086897      -23.39225896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142451
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244484 eV

  energy without entropy =       -6.77244484  energy(sigma->0) =       -6.77244484


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1259: real time      0.1259
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4287: real time      0.4289

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3038802E-05  (-0.4642065E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.62013E-05    rms(broyden)= 0.62010E-05
  rms(prec ) = 0.90376E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0806
  3.6120  1.1398  1.4900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540282
  -Hartree energ DENC   =       -27.44114813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253613
  PAW double counting   =        23.34072085      -23.39211038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153561
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244788 eV

  energy without entropy =       -6.77244788  energy(sigma->0) =       -6.77244788


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1807: real time      0.1809

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1789436E-06  (-0.3563194E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540282
  -Hartree energ DENC   =       -27.44120896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254506
  PAW double counting   =        23.34083091      -23.39222081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148351
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244806 eV

  energy without entropy =       -6.77244806  energy(sigma->0) =       -6.77244806


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3763     alpha+bet : -0.0552

 val. band max:      -10.3057417527   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1640972180   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1416445347
 Fermi energy:       -10.2277099820

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1641      0.00000
      3       0.3797      0.00000
      4       0.9555      0.00000
      5       0.9613      0.00000
      6       1.3531      0.00000
      7       1.3832      0.00000
      8       1.3907      0.00000
      9       1.9111      0.00000
     10       2.2821      0.00000
     11       2.2857      0.00000
     12       2.7076      0.00000
     13       2.7197      0.00000
     14       2.7534      0.00000
     15       2.8489      0.00000
     16       2.8827      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.004   0.008  -0.001
 -4.036  -6.870  -0.008   0.016  -0.002
 -0.004  -0.008  -0.335  -0.008   0.001
  0.008   0.016  -0.008  -0.323  -0.002
 -0.001  -0.002   0.001  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.168  -0.329   0.046
 -0.410   0.058  -0.024   0.046  -0.006
  0.168  -0.024   0.010  -0.019   0.003
 -0.329   0.046  -0.019   0.037  -0.005
  0.046  -0.006   0.003  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1478: real time      0.1478
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1248: real time      0.1248
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.44432     1.18634    12.30339     1.05728    -7.63846    -2.07095
  Hartree     8.42863     8.85442    10.15817     0.12177    -0.87969    -0.23850
  E(xc)      -5.97518    -5.93367    -5.80653     0.01215    -0.08778    -0.02380
  Local     -15.72708   -18.29448   -26.15560    -0.74331     5.37008     1.45595
  n-local    -5.37088    -5.54981    -6.09732    -0.05232     0.37810     0.10252
  augment     0.27680     0.26337     0.22221    -0.00392     0.02840     0.00770
  Kinetic    20.77510    19.43484    15.33112    -0.39214     2.83327     0.76814
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02719    -0.02925    -0.03481    -0.00050     0.00393     0.00107
  in kB      -0.04356    -0.04686    -0.05578    -0.00080     0.00629     0.00171
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.016      -0.036       0.017       0.042       0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.251E+01 0.925E+01 -.181E+02   -.313E+01 -.115E+02 0.226E+02   0.619E+00 0.228E+01 -.447E+01   -.739E-07 -.106E-05 -.996E-06
   -.251E+01 -.925E+01 0.181E+02   0.313E+01 0.115E+02 -.226E+02   -.619E+00 -.228E+01 0.447E+01   0.193E-06 0.720E-06 0.167E-05
 -----------------------------------------------------------------------------------------------
   -.297E-06 0.507E-06 -.995E-06   0.000E+00 0.000E+00 0.000E+00   -.157E-06 0.835E-07 -.120E-06   0.119E-06 -.336E-06 0.670E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95412      4.83077      5.33148         0.000338      0.001178     -0.002822
      5.04588      5.16923      4.66852        -0.000338     -0.001178      0.002821
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244806 eV

  energy  without entropy=       -6.77244806  energy(sigma->0) =       -6.77244806
 d Force =-0.3436072E-05[-0.437E-05,-0.250E-05]  d Energy =-0.1535815E-05-0.190E-05
 d Force =-0.7391187E-05[ 0.449E-02,-0.451E-02]  d Ewald  =-0.7392527E-05 0.134E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1543: real time      0.1543


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772448  see above
  kinetic energy EKIN   =         0.027313
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.96 K)
  nose potential ES     =        -0.003025
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0755: real time      0.0756
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      2.6462: real time      2.6482


--------------------------------------- Ionic step      128  -------------------------------------------




--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0578: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1188: real time      0.1188
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4409: real time      0.4411

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.9008821E-05  (-0.1450791E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.24341E-04    rms(broyden)= 0.24242E-04
  rms(prec ) = 0.49464E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541041
  -Hartree energ DENC   =       -27.44120210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254682
  PAW double counting   =        23.34217896      -23.39356984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148955
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243887 eV

  energy without entropy =       -6.77243887  energy(sigma->0) =       -6.77243887


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1226: real time      0.1226
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4109: real time      0.4110

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1278078E-05  (-0.5356330E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.11727E-04    rms(broyden)= 0.11716E-04
  rms(prec ) = 0.35709E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9758
  0.9758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541041
  -Hartree energ DENC   =       -27.44108827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252922
  PAW double counting   =        23.34184836      -23.39323830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158799
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244015 eV

  energy without entropy =       -6.77244015  energy(sigma->0) =       -6.77244015


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1225: real time      0.1225
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4259: real time      0.4262

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1139283E-05  (-0.4070984E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.88983E-05    rms(broyden)= 0.88977E-05
  rms(prec ) = 0.28134E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3037
  1.0019  3.6056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541041
  -Hartree energ DENC   =       -27.44114224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253641
  PAW double counting   =        23.34190843      -23.39329834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154237
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244129 eV

  energy without entropy =       -6.77244129  energy(sigma->0) =       -6.77244129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1334: real time      0.1340
    MIXING:  cpu time      0.1238: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4222: real time      0.4229

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2979955E-05  (-0.6211465E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.32815E-05    rms(broyden)= 0.32814E-05
  rms(prec ) = 0.60833E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4196
  4.9684  1.1452  1.1452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541041
  -Hartree energ DENC   =       -27.44129952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255764
  PAW double counting   =        23.34202869      -23.39341862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140928
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244427 eV

  energy without entropy =       -6.77244427  energy(sigma->0) =       -6.77244427


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1812: real time      0.1813

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8488604E-07  (-0.1187530E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541041
  -Hartree energ DENC   =       -27.44125845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255141
  PAW double counting   =        23.34196429      -23.39335411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144433
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244435 eV

  energy without entropy =       -6.77244435  energy(sigma->0) =       -6.77244435


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3754     alpha+bet : -0.0552

 val. band max:      -10.3057221652   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1641736609   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1415485043
 Fermi energy:       -10.2277586520

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1642      0.00000
      3       0.3797      0.00000
      4       0.9551      0.00000
      5       0.9593      0.00000
      6       1.3642      0.00000
      7       1.3753      0.00000
      8       1.3912      0.00000
      9       1.9245      0.00000
     10       2.2758      0.00000
     11       2.2870      0.00000
     12       2.7110      0.00000
     13       2.7193      0.00000
     14       2.7497      0.00000
     15       2.8566      0.00000
     16       2.8712      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.004   0.008  -0.001
 -4.036  -6.870  -0.008   0.016  -0.002
 -0.004  -0.008  -0.335  -0.008   0.001
  0.008   0.016  -0.008  -0.323  -0.002
 -0.001  -0.002   0.001  -0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.161  -0.333   0.044
 -0.410   0.058  -0.023   0.047  -0.006
  0.161  -0.023   0.009  -0.018   0.002
 -0.333   0.047  -0.018   0.038  -0.005
  0.044  -0.006   0.002  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1438: real time      0.1438
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0196
    STRESS:  cpu time      0.1125: real time      0.1126
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1243: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.46782     0.87102    12.64220     0.97163    -7.40677    -2.00692
  Hartree     8.42587     8.81743    10.19790     0.11190    -0.85301    -0.23113
  E(xc)      -5.97545    -5.93728    -5.80267     0.01116    -0.08511    -0.02306
  Local     -15.71046   -18.07151   -26.39517    -0.68309     5.20720     1.41094
  n-local    -5.36972    -5.53427    -6.11401    -0.04808     0.36664     0.09935
  augment     0.27688     0.26450     0.22094    -0.00360     0.02753     0.00746
  Kinetic    20.78376    19.55122    15.20604    -0.36037     2.74733     0.74440
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02721    -0.02914    -0.03502    -0.00046     0.00381     0.00103
  in kB      -0.04359    -0.04668    -0.05611    -0.00073     0.00610     0.00166
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.018      -0.038       0.017       0.040       0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.240E+01 0.887E+01 -.183E+02   -.300E+01 -.111E+02 0.228E+02   0.593E+00 0.219E+01 -.452E+01   0.507E-06 0.418E-05 -.640E-05
   -.240E+01 -.887E+01 0.183E+02   0.300E+01 0.111E+02 -.228E+02   -.593E+00 -.219E+01 0.452E+01   -.168E-05 -.460E-05 0.598E-05
 -----------------------------------------------------------------------------------------------
   0.162E-05 0.750E-07 -.188E-08   0.000E+00 0.000E+00 0.000E+00   0.657E-06 -.342E-07 -.919E-08   -.118E-05 -.421E-06 -.428E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95603      4.83772      5.33520         0.000296      0.001154     -0.002851
      5.04397      5.16228      4.66480        -0.000295     -0.001154      0.002850
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244435 eV

  energy  without entropy=       -6.77244435  energy(sigma->0) =       -6.77244435
 d Force =-0.3641894E-05[-0.400E-05,-0.329E-05]  d Energy =-0.3705562E-05 0.637E-07
 d Force =-0.7580967E-05[ 0.447E-02,-0.449E-02]  d Ewald  =-0.7582363E-05 0.140E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1556: real time      0.1556


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772444  see above
  kinetic energy EKIN   =         0.027196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.60 K)
  nose potential ES     =        -0.002917
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748149 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      0.0756: real time      0.0756
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      2.6354: real time      2.6383


--------------------------------------- Ionic step      129  -------------------------------------------




--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0777
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1305: real time      0.1306
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4464: real time      0.4465

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4362748E-05  (-0.7666742E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.14807E-04    rms(broyden)= 0.14575E-04
  rms(prec ) = 0.23714E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541812
  -Hartree energ DENC   =       -27.44112704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253201
  PAW double counting   =        23.34303582      -23.39442459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156065
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243990 eV

  energy without entropy =       -6.77243990  energy(sigma->0) =       -6.77243990


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3942617E-06  (-0.5825942E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541812
  -Hartree energ DENC   =       -27.44119635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254242
  PAW double counting   =        23.34321886      -23.39460824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150154
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244030 eV

  energy without entropy =       -6.77244030  energy(sigma->0) =       -6.77244030


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3843     alpha+bet : -0.0552

 val. band max:      -10.3057507701   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1713749891   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1343757810
 Fermi energy:       -10.2278572886

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1714      0.00000
      3       0.3763      0.00000
      4       0.9536      0.00000
      5       0.9667      0.00000
      6       1.3455      0.00000
      7       1.3731      0.00000
      8       1.3794      0.00000
      9       1.8952      0.00000
     10       2.2695      0.00000
     11       2.2817      0.00000
     12       2.6902      0.00000
     13       2.7219      0.00000
     14       2.7637      0.00000
     15       2.8321      0.00000
     16       2.8593      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.004   0.008  -0.001
 -4.036  -6.870  -0.007   0.016  -0.002
 -0.004  -0.007  -0.335  -0.007   0.001
  0.008   0.016  -0.007  -0.323  -0.002
 -0.001  -0.002   0.001  -0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.154  -0.336   0.042
 -0.410   0.058  -0.022   0.048  -0.006
  0.154  -0.022   0.008  -0.018   0.002
 -0.336   0.048  -0.018   0.039  -0.005
  0.042  -0.006   0.002  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1448: real time      0.1448
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.1231: real time      0.1231
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.49050     0.56642    12.96949     0.88891    -7.16183    -1.93929
  Hartree     8.42322     8.78173    10.23629     0.10238    -0.82480    -0.22334
  E(xc)      -5.97570    -5.94075    -5.79891     0.01021    -0.08230    -0.02228
  Local     -15.69444   -17.85614   -26.62663    -0.62494     5.03501     1.36339
  n-local    -5.36861    -5.51928    -6.13014    -0.04399     0.35452     0.09600
  augment     0.27695     0.26561     0.21972    -0.00330     0.02662     0.00721
  Kinetic    20.79217    19.66369    15.08527    -0.32970     2.65650     0.71932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02716    -0.02897    -0.03517    -0.00043     0.00372     0.00101
  in kB      -0.04352    -0.04641    -0.05634    -0.00069     0.00596     0.00161
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.019      -0.040       0.017       0.039       0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.230E+01 0.849E+01 -.185E+02   -.287E+01 -.106E+02 0.231E+02   0.567E+00 0.209E+01 -.457E+01   -.279E-05 -.729E-05 0.120E-04
   -.230E+01 -.849E+01 0.185E+02   0.287E+01 0.106E+02 -.231E+02   -.567E+00 -.209E+01 0.457E+01   0.171E-05 0.590E-05 -.139E-04
 -----------------------------------------------------------------------------------------------
   0.258E-05 0.671E-06 0.154E-05   0.000E+00 0.000E+00 0.000E+00   0.987E-06 0.379E-06 0.289E-06   -.108E-05 -.139E-05 -.186E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95796      4.84473      5.33875         0.000285      0.001194     -0.002888
      5.04204      5.15527      4.66125        -0.000283     -0.001194      0.002888
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244030 eV

  energy  without entropy=       -6.77244030  energy(sigma->0) =       -6.77244030
 d Force =-0.2788573E-05[-0.267E-05,-0.291E-05]  d Energy =-0.4053372E-05 0.126E-05
 d Force =-0.7714050E-05[ 0.445E-02,-0.447E-02]  d Ewald  =-0.7715481E-05 0.143E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1548: real time      0.1549


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772440  see above
  kinetic energy EKIN   =         0.027057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.98 K)
  nose potential ES     =        -0.002787
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 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      0.0738: real time      0.0739
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3641: real time      1.3658


--------------------------------------- Ionic step      130  -------------------------------------------




--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1305: real time      0.1305
    MIXING:  cpu time      0.1209: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4378: real time      0.4380

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2989656E-05  (-0.6012995E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.12066E-04    rms(broyden)= 0.11725E-04
  rms(prec ) = 0.27419E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542591
  -Hartree energ DENC   =       -27.44133343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256443
  PAW double counting   =        23.34518081      -23.39657116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138991
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243691 eV

  energy without entropy =       -6.77243691  energy(sigma->0) =       -6.77243691


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1810: real time      0.1811

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7530115E-06  (-0.5216144E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542591
  -Hartree energ DENC   =       -27.44135392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256694
  PAW double counting   =        23.34519656      -23.39658703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137256
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243767 eV

  energy without entropy =       -6.77243767  energy(sigma->0) =       -6.77243767


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5941       2 -41.5941
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3864     alpha+bet : -0.0552

 val. band max:      -10.3056862793   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1730468319   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1326394473
 Fermi energy:       -10.2277970234

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1730      0.00000
      3       0.3756      0.00000
      4       0.9532      0.00000
      5       0.9685      0.00000
      6       1.3377      0.00000
      7       1.3737      0.00000
      8       1.3790      0.00000
      9       1.8872      0.00000
     10       2.2669      0.00000
     11       2.2805      0.00000
     12       2.6839      0.00000
     13       2.7228      0.00000
     14       2.7677      0.00000
     15       2.8248      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
 -2.342  -4.036  -0.004   0.008  -0.001
 -4.036  -6.870  -0.007   0.017  -0.002
 -0.004  -0.007  -0.336  -0.007   0.001
  0.008   0.017  -0.007  -0.322  -0.002
 -0.001  -0.002   0.001  -0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.147  -0.340   0.040
 -0.410   0.058  -0.021   0.048  -0.006
  0.147  -0.021   0.007  -0.017   0.002
 -0.340   0.048  -0.017   0.040  -0.005
  0.040  -0.006   0.002  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1475: real time      0.1475
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0194
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1221: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.51231     0.27313    13.28461     0.80930    -6.90430    -1.86822
  Hartree     8.42065     8.74732    10.27322     0.09321    -0.79514    -0.21516
  E(xc)      -5.97598    -5.94413    -5.79534     0.00930    -0.07934    -0.02147
  Local     -15.67900   -17.64873   -26.84942    -0.56897     4.85395     1.31343
  n-local    -5.36752    -5.50482    -6.14565    -0.04004     0.34178     0.09249
  augment     0.27702     0.26670     0.21855    -0.00301     0.02566     0.00694
  Kinetic    20.80016    19.77190    14.96892    -0.30018     2.56098     0.69296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02724    -0.02889    -0.03536    -0.00039     0.00359     0.00097
  in kB      -0.04364    -0.04629    -0.05666    -0.00063     0.00575     0.00155
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.020      -0.041       0.018       0.037       0.010

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.219E+01 0.810E+01 -.187E+02   -.273E+01 -.101E+02 0.233E+02   0.541E+00 0.200E+01 -.461E+01   0.882E-06 0.789E-05 -.282E-04
   -.219E+01 -.810E+01 0.187E+02   0.273E+01 0.101E+02 -.233E+02   -.541E+00 -.200E+01 0.461E+01   -.269E-05 -.102E-04 0.257E-04
 -----------------------------------------------------------------------------------------------
   0.195E-05 0.187E-06 0.152E-05   0.000E+00 0.000E+00 0.000E+00   0.643E-06 0.117E-06 0.424E-06   -.181E-05 -.234E-05 -.247E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95990      4.85180      5.34213         0.000283      0.001200     -0.002858
      5.04010      5.14820      4.65787        -0.000282     -0.001202      0.002858
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000002     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243767 eV

  energy  without entropy=       -6.77243767  energy(sigma->0) =       -6.77243767
 d Force =-0.1417392E-05[-0.127E-05,-0.157E-05]  d Energy =-0.2630906E-05 0.121E-05
 d Force =-0.7790286E-05[ 0.443E-02,-0.444E-02]  d Ewald  =-0.7791741E-05 0.146E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772438  see above
  kinetic energy EKIN   =         0.026899
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.15 K)
  nose potential ES     =        -0.002637
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
    WAVPRE:  cpu time      0.0730: real time      0.0731
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3723: real time      1.3740


--------------------------------------- Ionic step      131  -------------------------------------------




--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0779
    SETDIJ:  cpu time      0.0673: real time      0.0673
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1233: real time      0.1233
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4410: real time      0.4411

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2581272E-06  (-0.5622218E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.20314E-04    rms(broyden)= 0.20151E-04
  rms(prec ) = 0.34308E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543373
  -Hartree energ DENC   =       -27.44140915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257600
  PAW double counting   =        23.34716075      -23.39855151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61133291
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243666 eV

  energy without entropy =       -6.77243666  energy(sigma->0) =       -6.77243666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1810: real time      0.1811

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7541834E-06  (-0.3825388E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543373
  -Hartree energ DENC   =       -27.44129139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255780
  PAW double counting   =        23.34695459      -23.39834475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143381
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243741 eV

  energy without entropy =       -6.77243741  energy(sigma->0) =       -6.77243741


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3854     alpha+bet : -0.0552

 val. band max:      -10.3057169049   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720990060   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1336178988
 Fermi energy:       -10.2278205309

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1721      0.00000
      3       0.3762      0.00000
      4       0.9535      0.00000
      5       0.9683      0.00000
      6       1.3396      0.00000
      7       1.3730      0.00000
      8       1.3812      0.00000
      9       1.8867      0.00000
     10       2.2683      0.00000
     11       2.2817      0.00000
     12       2.6841      0.00000
     13       2.7233      0.00000
     14       2.7684      0.00000
     15       2.8279      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
 -2.342  -4.036  -0.003   0.008  -0.001
 -4.036  -6.870  -0.007   0.017  -0.002
 -0.003  -0.007  -0.336  -0.007   0.001
  0.008   0.017  -0.007  -0.322  -0.002
 -0.001  -0.002   0.001  -0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.140  -0.343   0.038
 -0.410   0.058  -0.020   0.048  -0.005
  0.140  -0.020   0.007  -0.017   0.002
 -0.343   0.048  -0.017   0.041  -0.004
  0.038  -0.005   0.002  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1431: real time      0.1431
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1220: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.53322    -0.00831    13.58696     0.73295    -6.63484    -1.79391
  Hartree     8.41820     8.71431    10.30869     0.08442    -0.76411    -0.20660
  E(xc)      -5.97621    -5.94734    -5.79187     0.00842    -0.07625    -0.02061
  Local     -15.66422   -17.44973   -27.06323    -0.51529     4.66452     1.26118
  n-local    -5.36650    -5.49096    -6.16055    -0.03626     0.32844     0.08881
  augment     0.27710     0.26777     0.21745    -0.00273     0.02467     0.00667
  Kinetic    20.80789    19.87579    14.85731    -0.27186     2.46103     0.66540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02722    -0.02871    -0.03550    -0.00036     0.00346     0.00093
  in kB      -0.04362    -0.04600    -0.05687    -0.00057     0.00554     0.00149
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.021      -0.043       0.018       0.036       0.010

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.209E+01 0.771E+01 -.189E+02   -.260E+01 -.962E+01 0.235E+02   0.515E+00 0.190E+01 -.466E+01   -.137E-05 0.741E-06 -.165E-04
   -.209E+01 -.771E+01 0.189E+02   0.260E+01 0.962E+01 -.235E+02   -.515E+00 -.190E+01 0.466E+01   -.192E-05 -.564E-05 0.171E-04
 -----------------------------------------------------------------------------------------------
   0.347E-05 0.460E-05 0.147E-05   0.000E+00 0.000E+00 0.000E+00   0.111E-05 0.170E-05 0.957E-07   -.329E-05 -.490E-05 0.579E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96185      4.85891      5.34534         0.000285      0.001196     -0.002849
      5.03815      5.14109      4.65466        -0.000284     -0.001194      0.002851
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243741 eV

  energy  without entropy=       -6.77243741  energy(sigma->0) =       -6.77243741
 d Force =-0.2004321E-06[-0.214E-06,-0.187E-06]  d Energy =-0.2569554E-06 0.565E-07
 d Force =-0.7809831E-05[ 0.440E-02,-0.442E-02]  d Ewald  =-0.7821074E-05 0.112E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1555: real time      0.1555


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772437  see above
  kinetic energy EKIN   =         0.026726
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.14 K)
  nose potential ES     =        -0.002470
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0771: real time      0.0771
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3752: real time      1.3767


--------------------------------------- Ionic step      132  -------------------------------------------




--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1208: real time      0.1208
    MIXING:  cpu time      0.1228: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4440: real time      0.4442

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3047332E-05  (-0.4972668E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.19654E-04    rms(broyden)= 0.19479E-04
  rms(prec ) = 0.26222E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544151
  -Hartree energ DENC   =       -27.44103254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251813
  PAW double counting   =        23.34870747      -23.40009641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61166430
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243970 eV

  energy without entropy =       -6.77243970  energy(sigma->0) =       -6.77243970


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1804: real time      0.1805

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6741119E-07  (-0.9038907E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544151
  -Hartree energ DENC   =       -27.44117784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253950
  PAW double counting   =        23.34895963      -23.40034944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153955
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243977 eV

  energy without entropy =       -6.77243977  energy(sigma->0) =       -6.77243977


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3781     alpha+bet : -0.0552

 val. band max:      -10.3057697772   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1652769678   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1404928094
 Fermi energy:       -10.2277309610

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1653      0.00000
      3       0.3808      0.00000
      4       0.9549      0.00000
      5       0.9595      0.00000
      6       1.3471      0.00000
      7       1.3845      0.00000
      8       1.3890      0.00000
      9       1.9049      0.00000
     10       2.2794      0.00000
     11       2.2855      0.00000
     12       2.7085      0.00000
     13       2.7187      0.00000
     14       2.7522      0.00000
     15       2.8454      0.00000
     16       2.8839      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.003   0.008  -0.001
 -4.036  -6.870  -0.006   0.017  -0.002
 -0.003  -0.006  -0.336  -0.007   0.001
  0.008   0.017  -0.007  -0.322  -0.002
 -0.001  -0.002   0.001  -0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.133  -0.346   0.036
 -0.410   0.058  -0.019   0.049  -0.005
  0.133  -0.019   0.006  -0.016   0.002
 -0.346   0.049  -0.016   0.041  -0.004
  0.036  -0.005   0.002  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1444: real time      0.1444
    FORLOC:  cpu time      0.0098: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1227: real time      0.1227
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.55320    -0.27740    13.87604     0.65998    -6.35415    -1.71654
  Hartree     8.41586     8.68276    10.34261     0.07601    -0.73178    -0.19769
  E(xc)      -5.97642    -5.95040    -5.78854     0.00758    -0.07302    -0.01973
  Local     -15.65009   -17.25945   -27.26769    -0.46399     4.46719     1.20680
  n-local    -5.36553    -5.47772    -6.17481    -0.03265     0.31455     0.08498
  augment     0.27718     0.26881     0.21641    -0.00246     0.02363     0.00638
  Kinetic    20.81532    19.97519    14.75061    -0.24478     2.35690     0.63670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02713    -0.02846    -0.03563    -0.00031     0.00332     0.00089
  in kB      -0.04347    -0.04559    -0.05708    -0.00049     0.00532     0.00143
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.022      -0.045       0.018       0.034       0.009

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.198E+01 0.732E+01 -.190E+02   -.247E+01 -.913E+01 0.237E+02   0.488E+00 0.181E+01 -.470E+01   0.308E-06 -.342E-05 0.876E-05
   -.198E+01 -.732E+01 0.190E+02   0.247E+01 0.913E+01 -.237E+02   -.488E+00 -.181E+01 0.470E+01   0.264E-05 0.586E-05 -.689E-05
 -----------------------------------------------------------------------------------------------
   -.398E-05 0.215E-06 -.193E-05   0.000E+00 0.000E+00 0.000E+00   -.118E-05 0.939E-07 -.844E-07   0.294E-05 0.244E-05 0.187E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96382      4.86606      5.34839         0.000293      0.001135     -0.002911
      5.03618      5.13394      4.65161        -0.000296     -0.001132      0.002911
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000003     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243977 eV

  energy  without entropy=       -6.77243977  energy(sigma->0) =       -6.77243977
 d Force = 0.2452924E-06[-0.361E-06, 0.852E-06]  d Energy = 0.2360559E-05-0.212E-05
 d Force =-0.7773642E-05[ 0.437E-02,-0.439E-02]  d Ewald  =-0.7775103E-05 0.146E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1576: real time      0.1577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772440  see above
  kinetic energy EKIN   =         0.026539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.97 K)
  nose potential ES     =        -0.002289
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0771: real time      0.0771
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3809: real time      1.3824


--------------------------------------- Ionic step      133  -------------------------------------------




--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0771
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1260: real time      0.1261
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4496: real time      0.4497

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2911068E-05  (-0.5814206E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.14068E-04    rms(broyden)= 0.13834E-04
  rms(prec ) = 0.30184E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544913
  -Hartree energ DENC   =       -27.44119209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254380
  PAW double counting   =        23.35111161      -23.40250197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153370
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243679 eV

  energy without entropy =       -6.77243679  energy(sigma->0) =       -6.77243679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6903627E-06  (-0.1407133E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544913
  -Hartree energ DENC   =       -27.44112565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253332
  PAW double counting   =        23.35094257      -23.40233244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159084
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243748 eV

  energy without entropy =       -6.77243748  energy(sigma->0) =       -6.77243748


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3863     alpha+bet : -0.0552

 val. band max:      -10.3057954214   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722509193   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1335445021
 Fermi energy:       -10.2277091964

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1723      0.00000
      3       0.3839      0.00000
      4       0.9437      0.00000
      5       0.9547      0.00000
      6       1.3146      0.00000
      7       1.3800      0.00000
      8       1.4005      0.00000
      9       1.9087      0.00000
     10       2.2620      0.00000
     11       2.2725      0.00000
     12       2.7041      0.00000
     13       2.7213      0.00000
     14       2.7378      0.00000
     15       2.8160      0.00000
     16       2.8919      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.003   0.008  -0.001
 -4.036  -6.870  -0.006   0.017  -0.002
 -0.003  -0.006  -0.337  -0.006   0.001
  0.008   0.017  -0.006  -0.321  -0.002
 -0.001  -0.002   0.001  -0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.126  -0.349   0.034
 -0.410   0.058  -0.018   0.049  -0.005
  0.126  -0.018   0.005  -0.015   0.001
 -0.349   0.049  -0.015   0.042  -0.004
  0.034  -0.005   0.001  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1436: real time      0.1436
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1220: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.57221    -0.53371    14.15137     0.59051    -6.06293    -1.63632
  Hartree     8.41364     8.65270    10.37491     0.06801    -0.69824    -0.18845
  E(xc)      -5.97663    -5.95332    -5.78539     0.00679    -0.06967    -0.01880
  Local     -15.63665   -17.07820   -27.46239    -0.41515     4.26245     1.15039
  n-local    -5.36459    -5.46509    -6.18838    -0.02921     0.30014     0.08101
  augment     0.27725     0.26978     0.21541    -0.00219     0.02254     0.00608
  Kinetic    20.82233    20.06982    14.64896    -0.21900     2.24886     0.60694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02712    -0.02828    -0.03577    -0.00025     0.00315     0.00085
  in kB      -0.04345    -0.04531    -0.05730    -0.00041     0.00504     0.00136
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.023      -0.046       0.018       0.032       0.009

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.187E+01 0.693E+01 -.192E+02   -.233E+01 -.864E+01 0.239E+02   0.461E+00 0.171E+01 -.474E+01   0.128E-05 0.126E-06 0.137E-04
   -.187E+01 -.693E+01 0.192E+02   0.233E+01 0.864E+01 -.239E+02   -.461E+00 -.171E+01 0.474E+01   0.155E-05 0.691E-05 -.166E-04
 -----------------------------------------------------------------------------------------------
   -.438E-05 -.816E-05 0.469E-05   0.000E+00 0.000E+00 0.000E+00   -.147E-05 -.229E-05 0.101E-06   0.282E-05 0.704E-05 -.291E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96579      4.87324      5.35126         0.000290      0.000992     -0.002905
      5.03421      5.12676      4.64874        -0.000293     -0.000996      0.002907
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000003      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243748 eV

  energy  without entropy=       -6.77243748  energy(sigma->0) =       -6.77243748
 d Force =-0.2839947E-06[-0.128E-05, 0.709E-06]  d Energy =-0.2288117E-05 0.200E-05
 d Force =-0.7619410E-05[ 0.434E-02,-0.435E-02]  d Ewald  =-0.7620835E-05 0.142E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772437  see above
  kinetic energy EKIN   =         0.026342
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.68 K)
  nose potential ES     =        -0.002096
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0735: real time      0.0739
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3636: real time      1.3655


--------------------------------------- Ionic step      134  -------------------------------------------




--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1274: real time      0.1274
    MIXING:  cpu time      0.1209: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4415: real time      0.4416

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3469277E-05  (-0.4432581E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.15298E-04    rms(broyden)= 0.15086E-04
  rms(prec ) = 0.38314E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545668
  -Hartree energ DENC   =       -27.44112948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253562
  PAW double counting   =        23.35277338      -23.40416329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159266
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243332 eV

  energy without entropy =       -6.77243332  energy(sigma->0) =       -6.77243332


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1213
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4239: real time      0.4241

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1121212E-05  (-0.5481851E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.12045E-04    rms(broyden)= 0.12031E-04
  rms(prec ) = 0.31920E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7472
  0.7472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545668
  -Hartree energ DENC   =       -27.44110894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253164
  PAW double counting   =        23.35273462      -23.40412425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61161063
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243444 eV

  energy without entropy =       -6.77243444  energy(sigma->0) =       -6.77243444


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0661: real time      0.0663
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1284: real time      0.1284
    MIXING:  cpu time      0.1237: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4172: real time      0.4175

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1257175E-05  (-0.4396377E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.76381E-05    rms(broyden)= 0.76370E-05
  rms(prec ) = 0.23409E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0978
  0.9306  3.2650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545668
  -Hartree energ DENC   =       -27.44117726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254054
  PAW double counting   =        23.35282591      -23.40421585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155214
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243570 eV

  energy without entropy =       -6.77243570  energy(sigma->0) =       -6.77243570


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1292: real time      0.1292
    MIXING:  cpu time      0.1247: real time      0.1248
    --------------------------------------------
      LOOP:  cpu time      0.4339: real time      0.4341

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2430859E-05  (-0.3625352E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.63829E-05    rms(broyden)= 0.63827E-05
  rms(prec ) = 0.85717E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5122
  4.2849  1.0218  2.2300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545668
  -Hartree energ DENC   =       -27.44131345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255819
  PAW double counting   =        23.35296926      -23.40435978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143545
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243813 eV

  energy without entropy =       -6.77243813  energy(sigma->0) =       -6.77243813


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1150936E-06  (-0.1064357E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545668
  -Hartree energ DENC   =       -27.44123013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254571
  PAW double counting   =        23.35282018      -23.40421015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150697
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243825 eV

  energy without entropy =       -6.77243825  energy(sigma->0) =       -6.77243825


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3753     alpha+bet : -0.0552

 val. band max:      -10.3057534842   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1636316602   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1421218240
 Fermi energy:       -10.2277180627

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1636      0.00000
      3       0.3809      0.00000
      4       0.9553      0.00000
      5       0.9584      0.00000
      6       1.3511      0.00000
      7       1.3840      0.00000
      8       1.3963      0.00000
      9       1.9134      0.00000
     10       2.2874      0.00000
     11       2.2890      0.00000
     12       2.7118      0.00000
     13       2.7180      0.00000
     14       2.7514      0.00000
     15       2.8463      0.00000
     16       2.8833      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.003   0.008  -0.001
 -4.036  -6.870  -0.006   0.017  -0.002
 -0.003  -0.006  -0.337  -0.006   0.001
  0.008   0.017  -0.006  -0.321  -0.002
 -0.001  -0.002   0.001  -0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.119  -0.351   0.032
 -0.410   0.058  -0.017   0.050  -0.005
  0.119  -0.017   0.005  -0.014   0.001
 -0.351   0.050  -0.014   0.043  -0.004
  0.032  -0.005   0.001  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1479: real time      0.1479
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1218: real time      0.1218
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.59022    -0.77687    14.41254     0.52465    -5.76190    -1.55342
  Hartree     8.41152     8.62418    10.40552     0.06043    -0.66357    -0.17890
  E(xc)      -5.97685    -5.95611    -5.78241     0.00603    -0.06621    -0.01785
  Local     -15.62392   -16.90625   -27.64706    -0.36884     4.05082     1.09211
  n-local    -5.36370    -5.45311    -6.20124    -0.02595     0.28524     0.07691
  augment     0.27732     0.27067     0.21446    -0.00195     0.02140     0.00577
  Kinetic    20.82896    20.15955    14.55255    -0.19459     2.13722     0.57619
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02715    -0.02820    -0.03589    -0.00023     0.00300     0.00081
  in kB      -0.04349    -0.04518    -0.05750    -0.00037     0.00480     0.00130
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.024      -0.048       0.019       0.031       0.008

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.176E+01 0.654E+01 -.193E+02   -.220E+01 -.815E+01 0.241E+02   0.435E+00 0.161E+01 -.477E+01   -.595E-07 -.400E-06 -.129E-05
   -.176E+01 -.654E+01 0.193E+02   0.220E+01 0.815E+01 -.241E+02   -.435E+00 -.161E+01 0.477E+01   0.813E-07 0.180E-06 0.982E-06
 -----------------------------------------------------------------------------------------------
   -.520E-07 0.244E-06 0.294E-06   0.000E+00 0.000E+00 0.000E+00   -.357E-07 0.113E-06 0.239E-07   0.217E-07 -.220E-06 -.310E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96777      4.88046      5.35397         0.000281      0.000837     -0.002906
      5.03223      5.11954      4.64603        -0.000281     -0.000837      0.002906
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243825 eV

  energy  without entropy=       -6.77243825  energy(sigma->0) =       -6.77243825
 d Force =-0.1380694E-05[-0.253E-05,-0.229E-06]  d Energy = 0.7647008E-06-0.215E-05
 d Force =-0.7539849E-05[ 0.431E-02,-0.432E-02]  d Ewald  =-0.7551173E-05 0.113E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1576: real time      0.1577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772438  see above
  kinetic energy EKIN   =         0.026136
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.30 K)
  nose potential ES     =        -0.001895
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0760: real time      0.0760
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      2.6395: real time      2.6417


--------------------------------------- Ionic step      135  -------------------------------------------




--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0766
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1297: real time      0.1297
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4527: real time      0.4528

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1082750E-04  (-0.4728651E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.16470E-04    rms(broyden)= 0.16330E-04
  rms(prec ) = 0.52204E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546403
  -Hartree energ DENC   =       -27.44135734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256943
  PAW double counting   =        23.35419411      -23.40558394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140002
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242730 eV

  energy without entropy =       -6.77242730  energy(sigma->0) =       -6.77242730


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1219: real time      0.1219
    MIXING:  cpu time      0.1242: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      0.4115: real time      0.4117

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2036768E-05  (-0.1104932E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.13559E-04    rms(broyden)= 0.13550E-04
  rms(prec ) = 0.43684E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2505
  1.2505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546403
  -Hartree energ DENC   =       -27.44135747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256812
  PAW double counting   =        23.35426900      -23.40565905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140040
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242934 eV

  energy without entropy =       -6.77242934  energy(sigma->0) =       -6.77242934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1246: real time      0.1247
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4279: real time      0.4280

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5211252E-05  (-0.5140233E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.48228E-05    rms(broyden)= 0.48215E-05
  rms(prec ) = 0.15657E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1306
  0.8866  5.3746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546403
  -Hartree energ DENC   =       -27.44121199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254305
  PAW double counting   =        23.35416728      -23.40555731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152604
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243455 eV

  energy without entropy =       -6.77243455  energy(sigma->0) =       -6.77243455


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1299: real time      0.1299
    MIXING:  cpu time      0.1255: real time      0.1255
    --------------------------------------------
      LOOP:  cpu time      0.4285: real time      0.4286

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1310139E-05  (-0.1768925E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.27636E-05    rms(broyden)= 0.27635E-05
  rms(prec ) = 0.57287E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0944
  5.5988  0.9866  2.6977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546403
  -Hartree energ DENC   =       -27.44116959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253623
  PAW double counting   =        23.35416419      -23.40555428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156287
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243586 eV

  energy without entropy =       -6.77243586  energy(sigma->0) =       -6.77243586


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0560
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1715: real time      0.1722

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7616658E-07  (-0.1740759E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546403
  -Hartree energ DENC   =       -27.44127094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255173
  PAW double counting   =        23.35429229      -23.40568254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147693
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243594 eV

  energy without entropy =       -6.77243594  energy(sigma->0) =       -6.77243594


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3735     alpha+bet : -0.0552

 val. band max:      -10.3057384662   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1623562580   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1433822082
 Fermi energy:       -10.2277385463

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1624      0.00000
      3       0.3811      0.00000
      4       0.9554      0.00000
      5       0.9577      0.00000
      6       1.3626      0.00000
      7       1.3823      0.00000
      8       1.3918      0.00000
      9       1.9270      0.00000
     10       2.2783      0.00000
     11       2.2879      0.00000
     12       2.7159      0.00000
     13       2.7190      0.00000
     14       2.7485      0.00000
     15       2.8600      0.00000
     16       2.8773      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.003   0.009  -0.001
 -4.036  -6.870  -0.005   0.017  -0.001
 -0.003  -0.005  -0.337  -0.006   0.000
  0.009   0.017  -0.006  -0.321  -0.002
 -0.001  -0.001   0.000  -0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.111  -0.354   0.030
 -0.410   0.058  -0.016   0.050  -0.004
  0.111  -0.016   0.004  -0.014   0.001
 -0.354   0.050  -0.014   0.043  -0.004
  0.030  -0.004   0.001  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1473: real time      0.1475
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1223: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.60721    -1.00654    14.65921     0.46247    -5.45177    -1.46804
  Hartree     8.40952     8.59724    10.43445     0.05326    -0.62786    -0.16907
  E(xc)      -5.97705    -5.95875    -5.77960     0.00531    -0.06265    -0.01687
  Local     -15.61190   -16.74384   -27.82148    -0.32513     3.83279     1.03209
  n-local    -5.36287    -5.44179    -6.21339    -0.02288     0.26989     0.07268
  augment     0.27737     0.27150     0.21357    -0.00172     0.02025     0.00546
  Kinetic    20.83522    20.24432    14.46148    -0.17153     2.02219     0.54452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02717    -0.02811    -0.03602    -0.00020     0.00283     0.00077
  in kB      -0.04353    -0.04504    -0.05771    -0.00032     0.00454     0.00123
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.025      -0.049       0.019       0.029       0.008

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.165E+01 0.614E+01 -.195E+02   -.206E+01 -.765E+01 0.243E+02   0.408E+00 0.151E+01 -.481E+01   0.761E-06 0.265E-05 -.946E-05
   -.165E+01 -.614E+01 0.195E+02   0.206E+01 0.765E+01 -.243E+02   -.408E+00 -.151E+01 0.481E+01   -.114E-05 -.490E-05 0.106E-04
 -----------------------------------------------------------------------------------------------
   0.256E-06 0.215E-05 -.163E-05   0.000E+00 0.000E+00 0.000E+00   0.510E-07 0.583E-06 -.884E-07   -.379E-06 -.226E-05 0.118E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96976      4.88770      5.35651         0.000278      0.000733     -0.002893
      5.03024      5.11230      4.64349        -0.000279     -0.000732      0.002893
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243594 eV

  energy  without entropy=       -6.77243594  energy(sigma->0) =       -6.77243594
 d Force =-0.2237427E-05[-0.297E-05,-0.150E-05]  d Energy =-0.2308268E-05 0.708E-07
 d Force =-0.7346154E-05[ 0.427E-02,-0.429E-02]  d Ewald  =-0.7347532E-05 0.138E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1556: real time      0.1556


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772436  see above
  kinetic energy EKIN   =         0.025927
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.87 K)
  nose potential ES     =        -0.001689
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748148 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0761: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      2.6481: real time      2.6508


--------------------------------------- Ionic step      136  -------------------------------------------




--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0747
    SETDIJ:  cpu time      0.0671: real time      0.0672
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1305: real time      0.1305
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4439: real time      0.4440

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3933978E-05  (-0.3930513E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.90988E-05    rms(broyden)= 0.87670E-05
  rms(prec ) = 0.19262E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547114
  -Hartree energ DENC   =       -27.44128215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255545
  PAW double counting   =        23.35510984      -23.40650043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147221
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243193 eV

  energy without entropy =       -6.77243193  energy(sigma->0) =       -6.77243193


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1645: real time      0.1646

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4360595E-06  (-0.3902169E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547114
  -Hartree energ DENC   =       -27.44127442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255364
  PAW double counting   =        23.35505780      -23.40644824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147872
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243237 eV

  energy without entropy =       -6.77243237  energy(sigma->0) =       -6.77243237


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2276     XC(G=0):  -0.3830     alpha+bet : -0.0552

 val. band max:      -10.3057393582   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1696445657   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1360947925
 Fermi energy:       -10.2276452339

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1696      0.00000
      3       0.3830      0.00000
      4       0.9454      0.00000
      5       0.9561      0.00000
      6       1.3221      0.00000
      7       1.3813      0.00000
      8       1.4037      0.00000
      9       1.9148      0.00000
     10       2.2638      0.00000
     11       2.2777      0.00000
     12       2.7058      0.00000
     13       2.7209      0.00000
     14       2.7399      0.00000
     15       2.8259      0.00000
     16       2.8933      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.003   0.009  -0.001
 -4.036  -6.870  -0.005   0.017  -0.001
 -0.003  -0.005  -0.337  -0.005   0.000
  0.009   0.017  -0.005  -0.321  -0.001
 -0.001  -0.001   0.000  -0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.104  -0.356   0.028
 -0.410   0.058  -0.015   0.050  -0.004
  0.104  -0.015   0.004  -0.013   0.001
 -0.356   0.050  -0.013   0.044  -0.003
  0.028  -0.004   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1475: real time      0.1475
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1201: real time      0.1201
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.62317    -1.22246    14.89109     0.40406    -5.13322    -1.38037
  Hartree     8.40765     8.57192    10.46164     0.04653    -0.59117    -0.15897
  E(xc)      -5.97723    -5.96122    -5.77695     0.00464    -0.05899    -0.01586
  Local     -15.60062   -16.59115   -27.98545    -0.28406     3.60883     0.97045
  n-local    -5.36208    -5.43115    -6.22482    -0.01999     0.25412     0.06834
  augment     0.27743     0.27227     0.21273    -0.00150     0.01906     0.00513
  Kinetic    20.84111    20.32403    14.37587    -0.14985     1.90402     0.51200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02717    -0.02802    -0.03614    -0.00017     0.00266     0.00072
  in kB      -0.04353    -0.04489    -0.05790    -0.00027     0.00426     0.00116
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.025      -0.050       0.019       0.027       0.007

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.154E+01 0.574E+01 -.196E+02   -.193E+01 -.716E+01 0.245E+02   0.381E+00 0.142E+01 -.484E+01   0.190E-05 0.707E-05 -.956E-05
   -.154E+01 -.574E+01 0.196E+02   0.193E+01 0.716E+01 -.245E+02   -.381E+00 -.142E+01 0.484E+01   -.287E-05 -.827E-05 0.125E-04
 -----------------------------------------------------------------------------------------------
   0.104E-05 0.264E-06 -.475E-05   0.000E+00 0.000E+00 0.000E+00   0.325E-07 -.266E-06 -.674E-06   -.972E-06 -.120E-05 0.292E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97175      4.89496      5.35888         0.000282      0.000706     -0.002879
      5.02825      5.10504      4.64112        -0.000282     -0.000707      0.002877
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243237 eV

  energy  without entropy=       -6.77243237  energy(sigma->0) =       -6.77243237
 d Force =-0.2104685E-05[-0.225E-05,-0.196E-05]  d Energy =-0.3574085E-05 0.147E-05
 d Force =-0.7104906E-05[ 0.424E-02,-0.425E-02]  d Ewald  =-0.7106238E-05 0.133E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1567: real time      0.1568


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772432  see above
  kinetic energy EKIN   =         0.025718
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.44 K)
  nose potential ES     =        -0.001482
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0739: real time      0.0739
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3616: real time      1.3632


--------------------------------------- Ionic step      137  -------------------------------------------




--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1218: real time      0.1219
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4435: real time      0.4437

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1771862E-05  (-0.3299336E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418904 magnetization 

 Broyden mixing:
  rms(total) = 0.82377E-05    rms(broyden)= 0.77855E-05
  rms(prec ) = 0.20690E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547796
  -Hartree energ DENC   =       -27.44106186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252133
  PAW double counting   =        23.35450030      -23.40588969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61166463
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243016 eV

  energy without entropy =       -6.77243016  energy(sigma->0) =       -6.77243016


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1663: real time      0.1664

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5518030E-06  (-0.3969481E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418904 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547796
  -Hartree energ DENC   =       -27.44102339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251555
  PAW double counting   =        23.35447749      -23.40586670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61169804
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243071 eV

  energy without entropy =       -6.77243071  energy(sigma->0) =       -6.77243071


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3845     alpha+bet : -0.0552

 val. band max:      -10.3058490199   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1708310523   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1350179676
 Fermi energy:       -10.2278160262

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1708      0.00000
      3       0.3835      0.00000
      4       0.9447      0.00000
      5       0.9558      0.00000
      6       1.3177      0.00000
      7       1.3812      0.00000
      8       1.4028      0.00000
      9       1.9098      0.00000
     10       2.2643      0.00000
     11       2.2770      0.00000
     12       2.7049      0.00000
     13       2.7208      0.00000
     14       2.7405      0.00000
     15       2.8201      0.00000
     16       2.8828      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.002   0.009  -0.001
 -4.036  -6.870  -0.005   0.017  -0.001
 -0.002  -0.005  -0.337  -0.005   0.000
  0.009   0.017  -0.005  -0.320  -0.001
 -0.001  -0.001   0.000  -0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.097  -0.358   0.026
 -0.410   0.058  -0.014   0.051  -0.004
  0.097  -0.014   0.003  -0.012   0.001
 -0.358   0.051  -0.012   0.044  -0.003
  0.026  -0.004   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1488: real time      0.1489
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1222: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.63807    -1.42440    15.10795     0.34946    -4.80692    -1.29059
  Hartree     8.40593     8.54826    10.48711     0.04025    -0.55359    -0.14863
  E(xc)      -5.97736    -5.96348    -5.77443     0.00402    -0.05524    -0.01483
  Local     -15.59010   -16.44837   -28.13886    -0.24568     3.37944     0.90733
  n-local    -5.36137    -5.42122    -6.23553    -0.01728     0.23797     0.06390
  augment     0.27749     0.27300     0.21195    -0.00130     0.01786     0.00480
  Kinetic    20.84670    20.39866    14.29588    -0.12960     1.78299     0.47870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02705    -0.02781    -0.03619    -0.00014     0.00251     0.00068
  in kB      -0.04333    -0.04456    -0.05798    -0.00022     0.00403     0.00109
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.026      -0.052       0.019       0.025       0.007

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.143E+01 0.534E+01 -.197E+02   -.179E+01 -.666E+01 0.246E+02   0.354E+00 0.132E+01 -.487E+01   -.215E-05 -.835E-05 0.465E-04
   -.143E+01 -.534E+01 0.197E+02   0.179E+01 0.666E+01 -.246E+02   -.354E+00 -.132E+01 0.487E+01   0.215E-05 0.112E-04 -.505E-04
 -----------------------------------------------------------------------------------------------
   -.312E-06 -.510E-05 0.415E-05   0.000E+00 0.000E+00 0.000E+00   -.106E-06 -.146E-05 0.207E-06   -.636E-09 0.289E-05 -.408E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97375      4.90223      5.36108         0.000283      0.000730     -0.002945
      5.02625      5.09777      4.63892        -0.000283     -0.000733      0.002945
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000004      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243071 eV

  energy  without entropy=       -6.77243071  energy(sigma->0) =       -6.77243071
 d Force =-0.1221979E-05[-0.119E-05,-0.126E-05]  d Energy =-0.1656119E-05 0.434E-06
 d Force =-0.6819343E-05[ 0.420E-02,-0.422E-02]  d Ewald  =-0.6820616E-05 0.127E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1581: real time      0.1581


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.025514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.07 K)
  nose potential ES     =        -0.001278
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0743: real time      0.0746
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3669: real time      1.3688


--------------------------------------- Ionic step      138  -------------------------------------------




--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1238: real time      0.1238
    MIXING:  cpu time      0.1210: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4468: real time      0.4469

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1241378E-05  (-0.2705078E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.28302E-04    rms(broyden)= 0.28203E-04
  rms(prec ) = 0.44112E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548446
  -Hartree energ DENC   =       -27.44082528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30248754
  PAW double counting   =        23.35325704      -23.40464559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61187351
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242892 eV

  energy without entropy =       -6.77242892  energy(sigma->0) =       -6.77242892


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7093697E-06  (-0.4240871E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548446
  -Hartree energ DENC   =       -27.44102925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251749
  PAW double counting   =        23.35363953      -23.40502913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61169916
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242963 eV

  energy without entropy =       -6.77242963  energy(sigma->0) =       -6.77242963


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3869     alpha+bet : -0.0552

 val. band max:      -10.3058495802   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1728140938   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1330354864
 Fermi energy:       -10.2278391017

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1728      0.00000
      3       0.3840      0.00000
      4       0.9431      0.00000
      5       0.9554      0.00000
      6       1.3117      0.00000
      7       1.3800      0.00000
      8       1.4014      0.00000
      9       1.9035      0.00000
     10       2.2633      0.00000
     11       2.2754      0.00000
     12       2.7024      0.00000
     13       2.7198      0.00000
     14       2.7413      0.00000
     15       2.8132      0.00000
     16       2.8790      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.002   0.009  -0.001
 -4.036  -6.870  -0.004   0.018  -0.001
 -0.002  -0.004  -0.338  -0.005   0.000
  0.009   0.018  -0.005  -0.320  -0.001
 -0.001  -0.001   0.000  -0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.090  -0.360   0.024
 -0.410   0.058  -0.013   0.051  -0.003
  0.090  -0.013   0.003  -0.011   0.001
 -0.360   0.051  -0.011   0.045  -0.003
  0.024  -0.003   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1467: real time      0.1468
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -2.65190    -1.61221    15.30959     0.29873    -4.47351    -1.19887
  Hartree     8.40431     8.52624    10.51076     0.03440    -0.51519    -0.13807
  E(xc)      -5.97752    -5.96563    -5.77213     0.00343    -0.05141    -0.01378
  Local     -15.58032   -16.31556   -28.28146    -0.21002     3.14505     0.84285
  n-local    -5.36069    -5.41197    -6.24547    -0.01477     0.22147     0.05936
  augment     0.27754     0.27369     0.21122    -0.00111     0.01663     0.00446
  Kinetic    20.85182    20.46800    14.22146    -0.11079     1.65933     0.44468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02702    -0.02770    -0.03629    -0.00011     0.00236     0.00064
  in kB      -0.04330    -0.04438    -0.05814    -0.00018     0.00379     0.00103
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.026      -0.053       0.019       0.023       0.006

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.133E+01 0.495E+01 -.198E+02   -.165E+01 -.617E+01 0.247E+02   0.327E+00 0.122E+01 -.490E+01   -.176E-05 -.728E-05 0.448E-04
   -.133E+01 -.495E+01 0.198E+02   0.165E+01 0.617E+01 -.247E+02   -.327E+00 -.122E+01 0.490E+01   0.124E-05 0.842E-05 -.459E-04
 -----------------------------------------------------------------------------------------------
   -.304E-06 -.779E-06 0.200E-05   0.000E+00 0.000E+00 0.000E+00   -.598E-07 -.468E-07 0.231E-06   -.522E-06 0.113E-05 -.111E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97575      4.90952      5.36311         0.000279      0.000755     -0.003009
      5.02425      5.09048      4.63689        -0.000280     -0.000755      0.003010
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242963 eV

  energy  without entropy=       -6.77242963  energy(sigma->0) =       -6.77242963
 d Force =-0.1511513E-06[-0.117E-06,-0.185E-06]  d Energy =-0.1083811E-05 0.933E-06
 d Force =-0.6492840E-05[ 0.417E-02,-0.418E-02]  d Ewald  =-0.6503946E-05 0.111E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1572: real time      0.1572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.025318
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.80 K)
  nose potential ES     =        -0.001078
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0751: real time      0.0751
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3699: real time      1.3713


--------------------------------------- Ionic step      139  -------------------------------------------




--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0780
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1261: real time      0.1262
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4507: real time      0.4509

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2749881E-05  (-0.2068025E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.32651E-04    rms(broyden)= 0.32555E-04
  rms(prec ) = 0.43097E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549059
  -Hartree energ DENC   =       -27.44159453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30260098
  PAW double counting   =        23.35284085      -23.40423361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61122236
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243167 eV

  energy without entropy =       -6.77243167  energy(sigma->0) =       -6.77243167


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0669: real time      0.0672
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1661: real time      0.1665

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1258217E-06  (-0.3712579E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549059
  -Hartree energ DENC   =       -27.44138290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256914
  PAW double counting   =        23.35236491      -23.40375618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140378
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243179 eV

  energy without entropy =       -6.77243179  energy(sigma->0) =       -6.77243179


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3807     alpha+bet : -0.0552

 val. band max:      -10.3057018906   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1677608903   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1379410003
 Fermi energy:       -10.2276661468

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1678      0.00000
      3       0.3827      0.00000
      4       0.9529      0.00000
      5       0.9550      0.00000
      6       1.3374      0.00000
      7       1.3836      0.00000
      8       1.3919      0.00000
      9       1.9003      0.00000
     10       2.2795      0.00000
     11       2.2866      0.00000
     12       2.7137      0.00000
     13       2.7159      0.00000
     14       2.7462      0.00000
     15       2.8334      0.00000
     16       2.8834      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.002   0.009  -0.001
 -4.036  -6.870  -0.004   0.018  -0.001
 -0.002  -0.004  -0.338  -0.004   0.000
  0.009   0.018  -0.004  -0.320  -0.001
 -0.001  -0.001   0.000  -0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.083  -0.362   0.022
 -0.410   0.058  -0.012   0.051  -0.003
  0.083  -0.012   0.002  -0.010   0.001
 -0.362   0.051  -0.010   0.045  -0.003
  0.022  -0.003   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1445: real time      0.1445
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1216: real time      0.1216
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.66465    -1.78573    15.49587     0.25191    -4.13361    -1.10538
  Hartree     8.40277     8.50585    10.53255     0.02901    -0.47605    -0.12730
  E(xc)      -5.97773    -5.96768    -5.77005     0.00289    -0.04750    -0.01270
  Local     -15.57129   -16.19284   -28.41308    -0.17710     2.90608     0.77712
  n-local    -5.36004    -5.40339    -6.25461    -0.01246     0.20464     0.05473
  augment     0.27760     0.27434     0.21053    -0.00093     0.01537     0.00412
  Kinetic    20.85637    20.53190    14.15262    -0.09343     1.53325     0.41001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02723    -0.02780    -0.03643    -0.00010     0.00217     0.00059
  in kB      -0.04362    -0.04453    -0.05837    -0.00016     0.00348     0.00094
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.026      -0.054       0.019       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
 -----------------------------------------------------------------------------------------------
   0.122E+01 0.455E+01 -.200E+02   -.152E+01 -.567E+01 0.249E+02   0.300E+00 0.112E+01 -.492E+01   0.246E-05 0.954E-05 -.447E-04
   -.122E+01 -.455E+01 0.200E+02   0.152E+01 0.567E+01 -.249E+02   -.300E+00 -.112E+01 0.492E+01   -.335E-05 -.107E-04 0.499E-04
 -----------------------------------------------------------------------------------------------
   0.925E-06 0.841E-06 -.755E-05   0.000E+00 0.000E+00 0.000E+00   0.166E-06 0.854E-07 -.910E-06   -.892E-06 -.116E-05 0.527E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97776      4.91683      5.36498         0.000249      0.000706     -0.002942
      5.02224      5.08317      4.63502        -0.000249     -0.000706      0.002939
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243179 eV

  energy  without entropy=       -6.77243179  energy(sigma->0) =       -6.77243179
 d Force = 0.6058712E-06[ 0.316E-06, 0.896E-06]  d Energy = 0.2166333E-05-0.156E-05
 d Force =-0.6128174E-05[ 0.414E-02,-0.415E-02]  d Ewald  =-0.6129311E-05 0.114E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1578: real time      0.1579


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772432  see above
  kinetic energy EKIN   =         0.025133
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.65 K)
  nose potential ES     =        -0.000888
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0770: real time      0.0770
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3716: real time      1.3734


--------------------------------------- Ionic step      140  -------------------------------------------




--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1278: real time      0.1278
    MIXING:  cpu time      0.1233: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4432: real time      0.4433

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1205374E-05  (-0.3201105E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.95559E-05    rms(broyden)= 0.92354E-05
  rms(prec ) = 0.23175E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549632
  -Hartree energ DENC   =       -27.44128403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255504
  PAW double counting   =        23.34937711      -23.40076668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149464
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243046 eV

  energy without entropy =       -6.77243046  energy(sigma->0) =       -6.77243046


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6477803E-06  (-0.3265242E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549632
  -Hartree energ DENC   =       -27.44128467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255427
  PAW double counting   =        23.34944348      -23.40083339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149354
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243111 eV

  energy without entropy =       -6.77243111  energy(sigma->0) =       -6.77243111


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3843     alpha+bet : -0.0552

 val. band max:      -10.3057467723   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1710954149   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1346513574
 Fermi energy:       -10.2278630979

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1711      0.00000
      3       0.3799      0.00000
      4       0.9508      0.00000
      5       0.9629      0.00000
      6       1.3452      0.00000
      7       1.3708      0.00000
      8       1.3822      0.00000
      9       1.8940      0.00000
     10       2.2688      0.00000
     11       2.2844      0.00000
     12       2.6915      0.00000
     13       2.7222      0.00000
     14       2.7624      0.00000
     15       2.8348      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
 -2.342  -4.036  -0.002   0.009  -0.000
 -4.036  -6.870  -0.004   0.018  -0.001
 -0.002  -0.004  -0.338  -0.004   0.000
  0.009   0.018  -0.004  -0.320  -0.001
 -0.000  -0.001   0.000  -0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.075  -0.364   0.020
 -0.410   0.058  -0.011   0.051  -0.003
  0.075  -0.011   0.002  -0.009   0.001
 -0.364   0.051  -0.009   0.046  -0.003
  0.020  -0.003   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1484: real time      0.1485
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1133: real time      0.1134
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1199: real time      0.1199
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67632    -1.94486    15.66667     0.20902    -3.78782    -1.01030
  Hartree     8.40143     8.48721    10.55260     0.02408    -0.43623    -0.11635
  E(xc)      -5.97784    -5.96948    -5.76808     0.00240    -0.04353    -0.01161
  Local     -15.56305   -16.08033   -28.53391    -0.14695     2.66298     0.71028
  n-local    -5.35949    -5.39557    -6.26305    -0.01034     0.18753     0.05002
  augment     0.27764     0.27495     0.20989    -0.00078     0.01408     0.00375
  Kinetic    20.86075    20.59071    14.08963    -0.07753     1.40501     0.37475
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02714    -0.02761    -0.03650    -0.00010     0.00202     0.00054
  in kB      -0.04348    -0.04423    -0.05847    -0.00016     0.00324     0.00086
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.027      -0.055       0.019       0.020       0.005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E+01 0.415E+01 -.200E+02   -.138E+01 -.517E+01 0.250E+02   0.273E+00 0.102E+01 -.495E+01   -.777E-06 -.380E-05 -.767E-05
   -.111E+01 -.415E+01 0.200E+02   0.138E+01 0.517E+01 -.250E+02   -.273E+00 -.102E+01 0.495E+01   0.123E-05 0.170E-05 0.618E-05
 -----------------------------------------------------------------------------------------------
   0.713E-06 0.261E-05 0.189E-05   0.000E+00 0.000E+00 0.000E+00   0.235E-06 0.826E-06 0.307E-06   0.451E-06 -.210E-05 -.149E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97977      4.92414      5.36669         0.000221      0.000653     -0.003069
      5.02023      5.07586      4.63331        -0.000220     -0.000652      0.003070
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243111 eV

  energy  without entropy=       -6.77243111  energy(sigma->0) =       -6.77243111
 d Force = 0.6223119E-06[-0.488E-07, 0.129E-05]  d Energy =-0.6834155E-06 0.131E-05
 d Force =-0.5728274E-05[ 0.411E-02,-0.412E-02]  d Ewald  =-0.5729332E-05 0.106E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1560: real time      0.1561


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.024960
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.65 K)
  nose potential ES     =        -0.000709
  nose kinetic   EPS    =         0.000035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 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      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3615: real time      1.3631


--------------------------------------- Ionic step      141  -------------------------------------------




--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0771
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1265: real time      0.1266
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4475: real time      0.4477

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1817223E-05  (-0.2206892E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418918 magnetization 

 Broyden mixing:
  rms(total) = 0.19310E-04    rms(broyden)= 0.19162E-04
  rms(prec ) = 0.29102E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550161
  -Hartree energ DENC   =       -27.44110567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252247
  PAW double counting   =        23.34631486      -23.39770544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61164653
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243228 eV

  energy without entropy =       -6.77243228  energy(sigma->0) =       -6.77243228


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1650: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2507904E-06  (-0.2221417E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418918 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550161
  -Hartree energ DENC   =       -27.44126633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254708
  PAW double counting   =        23.34654876      -23.39793990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151018
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243253 eV

  energy without entropy =       -6.77243253  energy(sigma->0) =       -6.77243253


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3815     alpha+bet : -0.0552

 val. band max:      -10.3057550878   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691218160   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1366332718
 Fermi energy:       -10.2278517980

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1691      0.00000
      3       0.3797      0.00000
      4       0.9518      0.00000
      5       0.9613      0.00000
      6       1.3583      0.00000
      7       1.3649      0.00000
      8       1.3837      0.00000
      9       1.9096      0.00000
     10       2.2661      0.00000
     11       2.2846      0.00000
     12       2.7015      0.00000
     13       2.7215      0.00000
     14       2.7559      0.00000
     15       2.8413      0.00000
     16       2.8610      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.002   0.009  -0.000
 -4.036  -6.870  -0.003   0.018  -0.001
 -0.002  -0.003  -0.338  -0.004   0.000
  0.009   0.018  -0.004  -0.320  -0.001
 -0.000  -0.001   0.000  -0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.068  -0.365   0.018
 -0.410   0.058  -0.010   0.052  -0.003
  0.068  -0.010   0.002  -0.009   0.000
 -0.365   0.052  -0.009   0.046  -0.002
  0.018  -0.003   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1438: real time      0.1438
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1229: real time      0.1230
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68690    -2.08951    15.82190     0.17009    -3.43670    -0.91377
  Hartree     8.40018     8.47024    10.57081     0.01959    -0.39579    -0.10524
  E(xc)      -5.97796    -5.97113    -5.76630     0.00195    -0.03949    -0.01050
  Local     -15.55557   -15.97803   -28.64369    -0.11958     2.41613     0.64242
  n-local    -5.35897    -5.38844    -6.27070    -0.00841     0.17015     0.04524
  augment     0.27768     0.27551     0.20932    -0.00064     0.01277     0.00339
  Kinetic    20.86466    20.64413    14.03230    -0.06309     1.27476     0.33894
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02713    -0.02748    -0.03662    -0.00008     0.00183     0.00048
  in kB      -0.04347    -0.04403    -0.05866    -0.00013     0.00293     0.00077
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.027      -0.055       0.019       0.018       0.005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.996E+00 0.375E+01 -.201E+02   -.124E+01 -.467E+01 0.251E+02   0.246E+00 0.925E+00 -.497E+01   0.570E-06 0.641E-06 -.748E-05
   -.996E+00 -.375E+01 0.201E+02   0.124E+01 0.467E+01 -.251E+02   -.246E+00 -.925E+00 0.497E+01   0.112E-05 0.915E-06 0.523E-05
 -----------------------------------------------------------------------------------------------
   -.161E-05 -.624E-06 0.347E-05   0.000E+00 0.000E+00 0.000E+00   -.690E-06 -.254E-06 0.569E-06   0.169E-05 0.156E-05 -.225E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98178      4.93146      5.36823         0.000188      0.000570     -0.003149
      5.01822      5.06854      4.63177        -0.000188     -0.000569      0.003151
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243253 eV

  energy  without entropy=       -6.77243253  energy(sigma->0) =       -6.77243253
 d Force = 0.1648854E-06[-0.630E-06, 0.960E-06]  d Energy = 0.1420233E-05-0.126E-05
 d Force =-0.5297378E-05[ 0.408E-02,-0.410E-02]  d Ewald  =-0.5288579E-05-0.880E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1540: real time      0.1540


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772433  see above
  kinetic energy EKIN   =         0.024802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.82 K)
  nose potential ES     =        -0.000545
  nose kinetic   EPS    =         0.000029
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 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=-0.991
    WAVPRE:  cpu time      0.0758: real time      0.0758
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3638: real time      1.3654


--------------------------------------- Ionic step      142  -------------------------------------------




--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1269: real time      0.1269
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4449: real time      0.4450

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7937013E-06  (-0.2486145E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.17451E-04    rms(broyden)= 0.17293E-04
  rms(prec ) = 0.29044E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550645
  -Hartree energ DENC   =       -27.44133643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255653
  PAW double counting   =        23.34332446      -23.39471602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145290
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243148 eV

  energy without entropy =       -6.77243148  energy(sigma->0) =       -6.77243148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1663: real time      0.1664

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2070273E-06  (-0.6910323E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550645
  -Hartree energ DENC   =       -27.44124598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254374
  PAW double counting   =        23.34311718      -23.39450799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153152
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243169 eV

  energy without entropy =       -6.77243169  energy(sigma->0) =       -6.77243169


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3805     alpha+bet : -0.0552

 val. band max:      -10.3057657598   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688824763   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1368832834
 Fermi energy:       -10.2278137454

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1689      0.00000
      3       0.3803      0.00000
      4       0.9533      0.00000
      5       0.9564      0.00000
      6       1.3531      0.00000
      7       1.3707      0.00000
      8       1.3881      0.00000
      9       1.9238      0.00000
     10       2.2603      0.00000
     11       2.2778      0.00000
     12       2.7139      0.00000
     13       2.7178      0.00000
     14       2.7460      0.00000
     15       2.8460      0.00000
     16       2.8692      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.001   0.009  -0.000
 -4.036  -6.870  -0.003   0.018  -0.001
 -0.001  -0.003  -0.338  -0.003   0.000
  0.009   0.018  -0.003  -0.319  -0.001
 -0.000  -0.001   0.000  -0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.061  -0.367   0.016
 -0.410   0.058  -0.009   0.052  -0.002
  0.061  -0.009   0.001  -0.008   0.000
 -0.367   0.052  -0.008   0.046  -0.002
  0.016  -0.002   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1366
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1112: real time      0.1113
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1240: real time      0.1241
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.69637    -2.21961    15.96149     0.13514    -3.08081    -0.81596
  Hartree     8.39907     8.45498    10.58718     0.01556    -0.35481    -0.09397
  E(xc)      -5.97807    -5.97261    -5.76470     0.00155    -0.03541    -0.00938
  Local     -15.54887   -15.88603   -28.74239    -0.09501     2.16593     0.57365
  n-local    -5.35851    -5.38202    -6.27758    -0.00668     0.15253     0.04040
  augment     0.27772     0.27600     0.20880    -0.00050     0.01145     0.00302
  Kinetic    20.86814    20.69215    13.98075    -0.05012     1.14275     0.30266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02715    -0.02739    -0.03670    -0.00005     0.00164     0.00042
  in kB      -0.04349    -0.04389    -0.05880    -0.00008     0.00263     0.00067
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.027      -0.056       0.020       0.016       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
 -----------------------------------------------------------------------------------------------
   0.886E+00 0.335E+01 -.202E+02   -.110E+01 -.417E+01 0.252E+02   0.219E+00 0.826E+00 -.499E+01   0.117E-05 0.219E-05 0.251E-05
   -.886E+00 -.335E+01 0.202E+02   0.110E+01 0.417E+01 -.252E+02   -.219E+00 -.826E+00 0.499E+01   0.645E-06 -.870E-06 -.508E-05
 -----------------------------------------------------------------------------------------------
   -.163E-05 -.169E-05 0.383E-05   0.000E+00 0.000E+00 0.000E+00   -.549E-06 -.472E-06 0.442E-06   0.181E-05 0.132E-05 -.257E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98379      4.93879      5.36961         0.000161      0.000484     -0.003149
      5.01621      5.06121      4.63039        -0.000161     -0.000485      0.003151
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243169 eV

  energy  without entropy=       -6.77243169  energy(sigma->0) =       -6.77243169
 d Force =-0.2819016E-06[-0.957E-06, 0.394E-06]  d Energy =-0.8374644E-06 0.556E-06
 d Force =-0.4837397E-05[ 0.406E-02,-0.407E-02]  d Ewald  =-0.4838284E-05 0.886E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1594: real time      0.1594


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772432  see above
  kinetic energy EKIN   =         0.024661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.18 K)
  nose potential ES     =        -0.000398
  nose kinetic   EPS    =         0.000022
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.3678: real time      1.3695


--------------------------------------- Ionic step      143  -------------------------------------------




--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0788
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1306: real time      0.1306
    MIXING:  cpu time      0.1211: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4552: real time      0.4554

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1686176E-05  (-0.1234370E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.13065E-04    rms(broyden)= 0.12848E-04
  rms(prec ) = 0.30475E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551080
  -Hartree energ DENC   =       -27.44119813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253910
  PAW double counting   =        23.33964878      -23.39103840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157838
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242980 eV

  energy without entropy =       -6.77242980  energy(sigma->0) =       -6.77242980


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0573
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1666: real time      0.1667

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4369121E-06  (-0.2051053E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551080
  -Hartree energ DENC   =       -27.44120334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253945
  PAW double counting   =        23.33970210      -23.39109194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157373
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243023 eV

  energy without entropy =       -6.77243023  energy(sigma->0) =       -6.77243023


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3793     alpha+bet : -0.0552

 val. band max:      -10.3057868637   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1679788003   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1378080634
 Fermi energy:       -10.2277811709

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1680      0.00000
      3       0.3810      0.00000
      4       0.9494      0.00000
      5       0.9574      0.00000
      6       1.3442      0.00000
      7       1.3795      0.00000
      8       1.3944      0.00000
      9       1.9276      0.00000
     10       2.2590      0.00000
     11       2.2786      0.00000
     12       2.7089      0.00000
     13       2.7205      0.00000
     14       2.7449      0.00000
     15       2.8520      0.00000
     16       2.8783      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.001   0.009  -0.000
 -4.036  -6.870  -0.003   0.018  -0.001
 -0.001  -0.003  -0.338  -0.003   0.000
  0.009   0.018  -0.003  -0.319  -0.001
 -0.000  -0.001   0.000  -0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.053  -0.368   0.014
 -0.410   0.058  -0.008   0.052  -0.002
  0.053  -0.008   0.001  -0.007   0.000
 -0.368   0.052  -0.007   0.047  -0.002
  0.014  -0.002   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1500: real time      0.1500
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70475    -2.33511    16.08537     0.10418    -2.72067    -0.71700
  Hartree     8.39809     8.44144    10.60172     0.01200    -0.31333    -0.08257
  E(xc)      -5.97815    -5.97392    -5.76328     0.00120    -0.03127    -0.00824
  Local     -15.54296   -15.80436   -28.83001    -0.07324     1.91274     0.50408
  n-local    -5.35810    -5.37634    -6.28369    -0.00515     0.13470     0.03550
  augment     0.27776     0.27641     0.20835    -0.00037     0.01012     0.00265
  Kinetic    20.87126    20.73482    13.93504    -0.03863     1.00916     0.26595
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02710    -0.02731    -0.03676    -0.00002     0.00145     0.00037
  in kB      -0.04343    -0.04375    -0.05890    -0.00004     0.00233     0.00059
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.028      -0.057       0.020       0.014       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
 -----------------------------------------------------------------------------------------------
   0.776E+00 0.295E+01 -.203E+02   -.968E+00 -.367E+01 0.253E+02   0.192E+00 0.727E+00 -.500E+01   0.686E-06 0.175E-05 0.261E-04
   -.776E+00 -.295E+01 0.203E+02   0.968E+00 0.367E+01 -.253E+02   -.192E+00 -.727E+00 0.500E+01   -.328E-06 -.237E-05 -.257E-04
 -----------------------------------------------------------------------------------------------
   0.361E-06 0.457E-06 -.155E-05   0.000E+00 0.000E+00 0.000E+00   0.119E-06 0.111E-06 -.542E-07   0.358E-06 -.627E-06 0.381E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98580      4.94612      5.37084         0.000146      0.000416     -0.003184
      5.01420      5.05388      4.62916        -0.000145     -0.000416      0.003183
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243023 eV

  energy  without entropy=       -6.77243023  energy(sigma->0) =       -6.77243023
 d Force =-0.5185385E-06[-0.109E-05, 0.563E-07]  d Energy =-0.1456291E-05 0.938E-06
 d Force =-0.4351719E-05[ 0.404E-02,-0.405E-02]  d Ewald  =-0.4352514E-05 0.795E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1553: real time      0.1554


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.024540
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.77 K)
  nose potential ES     =        -0.000271
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.993
    WAVPRE:  cpu time      0.0754: real time      0.0754
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3849: real time      1.3865


--------------------------------------- Ionic step      144  -------------------------------------------




--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0771
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1196: real time      0.1196
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4255: real time      0.4258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9233360E-06  (-0.5412593E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.14465E-04    rms(broyden)= 0.14273E-04
  rms(prec ) = 0.18155E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551464
  -Hartree energ DENC   =       -27.44137387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256521
  PAW double counting   =        23.33716451      -23.38855596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143168
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243072 eV

  energy without entropy =       -6.77243072  energy(sigma->0) =       -6.77243072


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1794: real time      0.1795

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1714886E-06  (-0.5998650E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551464
  -Hartree energ DENC   =       -27.44130599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255506
  PAW double counting   =        23.33699478      -23.38838570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149012
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243089 eV

  energy without entropy =       -6.77243089  energy(sigma->0) =       -6.77243089


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3800     alpha+bet : -0.0552

 val. band max:      -10.3057450605   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1676098884   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1381351720
 Fermi energy:       -10.2276915998

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1676      0.00000
      3       0.3827      0.00000
      4       0.9479      0.00000
      5       0.9562      0.00000
      6       1.3312      0.00000
      7       1.3887      0.00000
      8       1.3982      0.00000
      9       1.9141      0.00000
     10       2.2727      0.00000
     11       2.2872      0.00000
     12       2.7086      0.00000
     13       2.7209      0.00000
     14       2.7427      0.00000
     15       2.8319      0.00000
     16       2.8864      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.001   0.009  -0.000
 -4.036  -6.870  -0.002   0.018  -0.001
 -0.001  -0.002  -0.338  -0.002   0.000
  0.009   0.018  -0.002  -0.319  -0.001
 -0.000  -0.001   0.000  -0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.046  -0.369   0.012
 -0.410   0.058  -0.007   0.052  -0.002
  0.046  -0.007   0.001  -0.006   0.000
 -0.369   0.052  -0.006   0.047  -0.002
  0.012  -0.002   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1413: real time      0.1414
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1222: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71202    -2.43596    16.19350     0.07722    -2.35679    -0.61703
  Hartree     8.39723     8.42961    10.61439     0.00889    -0.27142    -0.07106
  E(xc)      -5.97825    -5.97510    -5.76206     0.00089    -0.02708    -0.00709
  Local     -15.53781   -15.73303   -28.90644    -0.05428     1.65691     0.43379
  n-local    -5.35774    -5.37136    -6.28901    -0.00382     0.11668     0.03055
  augment     0.27779     0.27675     0.20795    -0.00028     0.00877     0.00229
  Kinetic    20.87391    20.77200    13.89511    -0.02864     0.87418     0.22887
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02715    -0.02735    -0.03683    -0.00002     0.00125     0.00032
  in kB      -0.04350    -0.04381    -0.05900    -0.00002     0.00201     0.00051
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.028      -0.058       0.020       0.012       0.003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.666E+00 0.254E+01 -.203E+02   -.830E+00 -.317E+01 0.253E+02   0.164E+00 0.628E+00 -.502E+01   0.700E-06 0.416E-05 -.171E-04
   -.666E+00 -.254E+01 0.203E+02   0.830E+00 0.317E+01 -.253E+02   -.164E+00 -.628E+00 0.502E+01   -.954E-06 -.228E-05 0.147E-04
 -----------------------------------------------------------------------------------------------
   0.869E-06 -.143E-05 0.339E-05   0.000E+00 0.000E+00 0.000E+00   0.310E-06 -.391E-06 0.304E-06   -.254E-06 0.189E-05 -.245E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98782      4.95346      5.37190         0.000132      0.000328     -0.003181
      5.01218      5.04654      4.62810        -0.000131     -0.000328      0.003182
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243089 eV

  energy  without entropy=       -6.77243089  energy(sigma->0) =       -6.77243089
 d Force =-0.7474880E-06[-0.142E-05,-0.774E-07]  d Energy = 0.6579125E-06-0.141E-05
 d Force =-0.3843672E-05[ 0.402E-02,-0.403E-02]  d Ewald  =-0.3844377E-05 0.705E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1551: real time      0.1551


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.024439
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.60 K)
  nose potential ES     =        -0.000165
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
    WAVPRE:  cpu time      0.0756: real time      0.0756
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3550: real time      1.3566


--------------------------------------- Ionic step      145  -------------------------------------------




--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0772
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1201: real time      0.1201
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4409: real time      0.4411

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2747714E-05  (-0.3572203E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.98945E-05    rms(broyden)= 0.96511E-05
  rms(prec ) = 0.27711E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551796
  -Hartree energ DENC   =       -27.44115423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253693
  PAW double counting   =        23.33408987      -23.38547972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61162522
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242797 eV

  energy without entropy =       -6.77242797  energy(sigma->0) =       -6.77242797


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1652: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4016845E-06  (-0.1251280E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551796
  -Hartree energ DENC   =       -27.44116551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253796
  PAW double counting   =        23.33413700      -23.38552706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61161515
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242837 eV

  energy without entropy =       -6.77242837  energy(sigma->0) =       -6.77242837


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3861     alpha+bet : -0.0552

 val. band max:      -10.3058075766   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1726459709   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1331616057
 Fermi energy:       -10.2278396107

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1726      0.00000
      3       0.3839      0.00000
      4       0.9515      0.00000
      5       0.9519      0.00000
      6       1.3323      0.00000
      7       1.3725      0.00000
      8       1.3900      0.00000
      9       1.8868      0.00000
     10       2.2731      0.00000
     11       2.2886      0.00000
     12       2.7116      0.00000
     13       2.7138      0.00000
     14       2.7442      0.00000
     15       2.8236      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
 -2.342  -4.036  -0.001   0.009  -0.000
 -4.036  -6.870  -0.002   0.018  -0.000
 -0.001  -0.002  -0.339  -0.002   0.000
  0.009   0.018  -0.002  -0.319  -0.001
 -0.000  -0.000   0.000  -0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.039  -0.370   0.010
 -0.410   0.058  -0.005   0.052  -0.001
  0.039  -0.005   0.001  -0.005   0.000
 -0.370   0.052  -0.005   0.047  -0.001
  0.010  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1416: real time      0.1416
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1126: real time      0.1127
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1204: real time      0.1205
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71819    -2.52214    16.28584     0.05427    -1.98963    -0.51618
  Hartree     8.39653     8.41952    10.62523     0.00625    -0.22914    -0.05945
  E(xc)      -5.97830    -5.97606    -5.76098     0.00062    -0.02287    -0.00593
  Local     -15.53347   -15.67211   -28.97178    -0.03815     1.39879     0.36290
  n-local    -5.35745    -5.36712    -6.29358    -0.00268     0.09851     0.02556
  augment     0.27783     0.27706     0.20760    -0.00020     0.00740     0.00191
  Kinetic    20.87624    20.80385    13.86109    -0.02013     0.73801     0.19147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02707    -0.02725    -0.03683    -0.00002     0.00107     0.00027
  in kB      -0.04337    -0.04367    -0.05902    -0.00003     0.00172     0.00044
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.028      -0.058       0.020       0.011       0.003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.556E+00 0.214E+01 -.204E+02   -.693E+00 -.267E+01 0.254E+02   0.137E+00 0.529E+00 -.503E+01   -.156E-05 -.397E-05 0.113E-04
   -.556E+00 -.214E+01 0.204E+02   0.693E+00 0.267E+01 -.254E+02   -.137E+00 -.529E+00 0.503E+01   -.343E-07 0.297E-05 -.723E-05
 -----------------------------------------------------------------------------------------------
   0.126E-05 0.107E-05 -.513E-05   0.000E+00 0.000E+00 0.000E+00   0.383E-06 0.260E-06 -.661E-06   -.160E-05 -.100E-05 0.409E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98983      4.96081      5.37281         0.000121      0.000288     -0.003249
      5.01017      5.03919      4.62719        -0.000121     -0.000288      0.003247
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242837 eV

  energy  without entropy=       -6.77242837  energy(sigma->0) =       -6.77242837
 d Force =-0.7860620E-06[-0.116E-05,-0.410E-06]  d Energy =-0.2517518E-05 0.173E-05
 d Force =-0.3315716E-05[ 0.401E-02,-0.401E-02]  d Ewald  =-0.3316319E-05 0.604E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1563: real time      0.1563


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772428  see above
  kinetic energy EKIN   =         0.024360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.68 K)
  nose potential ES     =        -0.000082
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0767: real time      0.0767
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3565: real time      1.3582


--------------------------------------- Ionic step      146  -------------------------------------------




--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0779
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1213: real time      0.1213
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4449: real time      0.4451

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5724628E-06  (-0.5264513E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.11887E-04    rms(broyden)= 0.11642E-04
  rms(prec ) = 0.29352E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552073
  -Hartree energ DENC   =       -27.44133438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256254
  PAW double counting   =        23.33255964      -23.38395174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147062
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242740 eV

  energy without entropy =       -6.77242740  energy(sigma->0) =       -6.77242740


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1647: real time      0.1648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4572803E-06  (-0.2470195E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552073
  -Hartree energ DENC   =       -27.44131437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255907
  PAW double counting   =        23.33244350      -23.38383508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148813
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242786 eV

  energy without entropy =       -6.77242786  energy(sigma->0) =       -6.77242786


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3869     alpha+bet : -0.0552

 val. band max:      -10.3057440648   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1729390653   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1328049995
 Fermi energy:       -10.2277762001

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1729      0.00000
      3       0.3836      0.00000
      4       0.9493      0.00000
      5       0.9549      0.00000
      6       1.3367      0.00000
      7       1.3710      0.00000
      8       1.3831      0.00000
      9       1.8851      0.00000
     10       2.2675      0.00000
     11       2.2878      0.00000
     12       2.7034      0.00000
     13       2.7183      0.00000
     14       2.7476      0.00000
     15       2.8317      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
 -2.342  -4.036  -0.001   0.009  -0.000
 -4.036  -6.870  -0.002   0.018  -0.000
 -0.001  -0.002  -0.339  -0.002   0.000
  0.009   0.018  -0.002  -0.319  -0.000
 -0.000  -0.000   0.000  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.032  -0.371   0.008
 -0.410   0.058  -0.004   0.052  -0.001
  0.032  -0.004   0.000  -0.004   0.000
 -0.371   0.052  -0.004   0.047  -0.001
  0.008  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1443: real time      0.1444
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1218: real time      0.1218
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72325    -2.59360    16.36236     0.03534    -1.61966    -0.41459
  Hartree     8.39592     8.41112    10.63418     0.00407    -0.18653    -0.04775
  E(xc)      -5.97839    -5.97691    -5.76013     0.00041    -0.01861    -0.00476
  Local     -15.52988   -15.62156   -29.02585    -0.02485     1.13869     0.29147
  n-local    -5.35719    -5.36359    -6.29734    -0.00175     0.08019     0.02053
  augment     0.27785     0.27732     0.20731    -0.00013     0.00602     0.00154
  Kinetic    20.87805    20.83017    13.83280    -0.01311     0.60078     0.15378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02714    -0.02729    -0.03692    -0.00002     0.00087     0.00022
  in kB      -0.04349    -0.04373    -0.05916    -0.00003     0.00140     0.00035
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.028      -0.058       0.020       0.009       0.002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.446E+00 0.174E+01 -.204E+02   -.555E+00 -.217E+01 0.255E+02   0.110E+00 0.430E+00 -.504E+01   0.199E-06 0.134E-05 -.384E-04
   -.446E+00 -.174E+01 0.204E+02   0.555E+00 0.217E+01 -.255E+02   -.110E+00 -.430E+00 0.504E+01   -.976E-06 -.198E-05 0.338E-04
 -----------------------------------------------------------------------------------------------
   -.300E-06 0.492E-06 0.660E-05   0.000E+00 0.000E+00 0.000E+00   -.591E-07 0.272E-06 0.688E-06   -.776E-06 -.639E-06 -.457E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99185      4.96816      5.37356         0.000096      0.000250     -0.003234
      5.00815      5.03184      4.62644        -0.000097     -0.000249      0.003237
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242786 eV

  energy  without entropy=       -6.77242786  energy(sigma->0) =       -6.77242786
 d Force =-0.4651744E-06[-0.791E-06,-0.139E-06]  d Energy =-0.5168670E-06 0.517E-07
 d Force =-0.2770951E-05[ 0.400E-02,-0.400E-02]  d Ewald  =-0.2771456E-05 0.505E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1538: real time      0.1538


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772428  see above
  kinetic energy EKIN   =         0.024305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.04 K)
  nose potential ES     =        -0.000024
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
    WAVPRE:  cpu time      0.0779: real time      0.0779
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3612: real time      1.3630


--------------------------------------- Ionic step      147  -------------------------------------------




--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1227: real time      0.1227
    MIXING:  cpu time      0.1206: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4291: real time      0.4294

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2427138E-05  (-0.7304245E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.31117E-04    rms(broyden)= 0.31033E-04
  rms(prec ) = 0.37757E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552294
  -Hartree energ DENC   =       -27.44092086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30249621
  PAW double counting   =        23.32973149      -23.38111859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61182744
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242983 eV

  energy without entropy =       -6.77242983  energy(sigma->0) =       -6.77242983


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0571
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1810: real time      0.1811

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1858529E-07  (-0.5951719E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552294
  -Hartree energ DENC   =       -27.44107684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251916
  PAW double counting   =        23.33020008      -23.38158881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61169281
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242985 eV

  energy without entropy =       -6.77242985  energy(sigma->0) =       -6.77242985


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5945
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3726     alpha+bet : -0.0552

 val. band max:      -10.3058464052   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1613402740   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1445061312
 Fermi energy:       -10.2278083919

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1613      0.00000
      3       0.3823      0.00000
      4       0.9544      0.00000
      5       0.9584      0.00000
      6       1.3598      0.00000
      7       1.3856      0.00000
      8       1.3919      0.00000
      9       1.9242      0.00000
     10       2.2784      0.00000
     11       2.2916      0.00000
     12       2.7155      0.00000
     13       2.7221      0.00000
     14       2.7492      0.00000
     15       2.8614      0.00000
     16       2.8837      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.001   0.009  -0.000
 -4.036  -6.870  -0.001   0.018  -0.000
 -0.001  -0.001  -0.339  -0.001   0.000
  0.009   0.018  -0.001  -0.319  -0.000
 -0.000  -0.000   0.000  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.024  -0.371   0.006
 -0.410   0.058  -0.003   0.052  -0.001
  0.024  -0.003   0.000  -0.003   0.000
 -0.371   0.052  -0.003   0.048  -0.001
  0.006  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1467: real time      0.1468
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1219: real time      0.1219
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72719    -2.65031    16.42303     0.02044    -1.24733    -0.31236
  Hartree     8.39548     8.40450    10.64134     0.00235    -0.14365    -0.03597
  E(xc)      -5.97838    -5.97750    -5.75939     0.00023    -0.01433    -0.00359
  Local     -15.52711   -15.58147   -29.06883    -0.01437     0.87692     0.21960
  n-local    -5.35702    -5.36081    -6.30035    -0.00101     0.06176     0.01547
  augment     0.27787     0.27753     0.20708    -0.00008     0.00463     0.00116
  Kinetic    20.87961    20.85123    13.81045    -0.00758     0.46267     0.11586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02699    -0.02709    -0.03692    -0.00001     0.00067     0.00016
  in kB      -0.04324    -0.04341    -0.05915    -0.00002     0.00107     0.00026
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.059       0.020       0.007       0.002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.335E+00 0.134E+01 -.205E+02   -.418E+00 -.167E+01 0.255E+02   0.827E-01 0.330E+00 -.505E+01   -.135E-05 -.514E-05 0.651E-04
   -.335E+00 -.134E+01 0.205E+02   0.418E+00 0.167E+01 -.255E+02   -.827E-01 -.330E+00 0.505E+01   0.138E-05 0.456E-05 -.522E-04
 -----------------------------------------------------------------------------------------------
   0.747E-06 0.110E-05 -.184E-04   0.000E+00 0.000E+00 0.000E+00   0.145E-06 -.538E-07 -.192E-05   0.363E-07 -.573E-06 0.129E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99387      4.97552      5.37415         0.000074      0.000231     -0.003328
      5.00613      5.02448      4.62585        -0.000073     -0.000230      0.003321
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.000007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242985 eV

  energy  without entropy=       -6.77242985  energy(sigma->0) =       -6.77242985
 d Force =-0.1364069E-07[-0.251E-06, 0.224E-06]  d Energy = 0.1988443E-05-0.200E-05
 d Force =-0.2211495E-05[ 0.399E-02,-0.399E-02]  d Ewald  =-0.2211898E-05 0.403E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1552


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.024274
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.69 K)
  nose potential ES     =         0.000008
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0747: real time      0.0748
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3614: real time      1.3631


--------------------------------------- Ionic step      148  -------------------------------------------




--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1256: real time      0.1256
    MIXING:  cpu time      0.1205: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4391: real time      0.4392

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1926448E-05  (-0.7451578E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.29156E-04    rms(broyden)= 0.29061E-04
  rms(prec ) = 0.45269E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552458
  -Hartree energ DENC   =       -27.44161261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30259605
  PAW double counting   =        23.33067158      -23.38206542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61122851
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242790 eV

  energy without entropy =       -6.77242790  energy(sigma->0) =       -6.77242790


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1727: real time      0.1728

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3495659E-06  (-0.2517957E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552458
  -Hartree energ DENC   =       -27.44144978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257250
  PAW double counting   =        23.33020141      -23.38159371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61136968
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242825 eV

  energy without entropy =       -6.77242825  energy(sigma->0) =       -6.77242825


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3815     alpha+bet : -0.0552

 val. band max:      -10.3056848385   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1703727460   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1353120925
 Fermi energy:       -10.2277406860

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1704      0.00000
      3       0.3801      0.00000
      4       0.9518      0.00000
      5       0.9556      0.00000
      6       1.3471      0.00000
      7       1.3732      0.00000
      8       1.3890      0.00000
      9       1.9254      0.00000
     10       2.2582      0.00000
     11       2.2770      0.00000
     12       2.7132      0.00000
     13       2.7179      0.00000
     14       2.7439      0.00000
     15       2.8434      0.00000
     16       2.8680      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.000   0.009  -0.000
 -4.036  -6.870  -0.001   0.018  -0.000
 -0.000  -0.001  -0.339  -0.001   0.000
  0.009   0.018  -0.001  -0.319  -0.000
 -0.000  -0.000   0.000  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.017  -0.372   0.004
 -0.410   0.058  -0.002   0.053  -0.001
  0.017  -0.002   0.000  -0.002   0.000
 -0.372   0.053  -0.002   0.048  -0.001
  0.004  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1383: real time      0.1384
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1114: real time      0.1115
    FORHAR:  cpu time      0.0162: real time      0.0163
    MIXING:  cpu time      0.1233: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73002    -2.69224    16.46779     0.00958    -0.87307    -0.20963
  Hartree     8.39510     8.39953    10.64653     0.00110    -0.10055    -0.02414
  E(xc)      -5.97848    -5.97805    -5.75894     0.00011    -0.01004    -0.00241
  Local     -15.52508   -15.55179   -29.10037    -0.00673     0.61380     0.14738
  n-local    -5.35685    -5.35871    -6.30252    -0.00047     0.04323     0.01038
  augment     0.27789     0.27769     0.20693    -0.00004     0.00324     0.00078
  Kinetic    20.88049    20.86656    13.79381    -0.00355     0.32384     0.07776
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02720    -0.02727    -0.03703    -0.00001     0.00046     0.00011
  in kB      -0.04359    -0.04368    -0.05933    -0.00001     0.00074     0.00017
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.028      -0.059       0.020       0.005       0.001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.225E+00 0.936E+00 -.205E+02   -.280E+00 -.117E+01 0.255E+02   0.554E-01 0.231E+00 -.505E+01   0.181E-05 0.514E-05 -.544E-04
   -.225E+00 -.936E+00 0.205E+02   0.280E+00 0.117E+01 -.255E+02   -.555E-01 -.231E+00 0.505E+01   -.294E-06 -.360E-05 0.350E-04
 -----------------------------------------------------------------------------------------------
   -.121E-05 -.124E-05 0.243E-04   0.000E+00 0.000E+00 0.000E+00   -.341E-06 -.142E-06 0.265E-05   0.151E-05 0.154E-05 -.194E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99589      4.98288      5.37459         0.000046      0.000167     -0.003199
      5.00411      5.01712      4.62541        -0.000046     -0.000167      0.003207
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242825 eV

  energy  without entropy=       -6.77242825  energy(sigma->0) =       -6.77242825
 d Force = 0.3158793E-06[-0.158E-06, 0.789E-06]  d Energy =-0.1595467E-05 0.191E-05
 d Force =-0.1640518E-05[ 0.399E-02,-0.399E-02]  d Ewald  =-0.1640816E-05 0.298E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1558


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772428  see above
  kinetic energy EKIN   =         0.024268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.62 K)
  nose potential ES     =         0.000015
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0796: real time      0.0796
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3614: real time      1.3629


--------------------------------------- Ionic step      149  -------------------------------------------




--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1238: real time      0.1238
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4315: real time      0.4317

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1222929E-05  (-0.3555043E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.17947E-04    rms(broyden)= 0.17793E-04
  rms(prec ) = 0.43843E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552564
  -Hartree energ DENC   =       -27.44110435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252334
  PAW double counting   =        23.32860803      -23.37999667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61166910
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242668 eV

  energy without entropy =       -6.77242668  energy(sigma->0) =       -6.77242668


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0579: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1805: real time      0.1807

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5779007E-06  (-0.7020695E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552564
  -Hartree energ DENC   =       -27.44118159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253455
  PAW double counting   =        23.32887574      -23.38026524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61160279
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242726 eV

  energy without entropy =       -6.77242726  energy(sigma->0) =       -6.77242726


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5945
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3845     alpha+bet : -0.0552

 val. band max:      -10.3058013930   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1733636623   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1324377307
 Fermi energy:       -10.2278947548

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1734      0.00000
      3       0.3792      0.00000
      4       0.9505      0.00000
      5       0.9557      0.00000
      6       1.3429      0.00000
      7       1.3695      0.00000
      8       1.3863      0.00000
      9       1.9237      0.00000
     10       2.2535      0.00000
     11       2.2739      0.00000
     12       2.7106      0.00000
     13       2.7174      0.00000
     14       2.7434      0.00000
     15       2.8379      0.00000
     16       2.8615      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.000   0.009  -0.000
 -4.036  -6.870  -0.000   0.018  -0.000
 -0.000  -0.000  -0.339  -0.001   0.000
  0.009   0.018  -0.001  -0.319  -0.000
 -0.000  -0.000   0.000  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.010  -0.372   0.002
 -0.410   0.058  -0.001   0.053  -0.000
  0.010  -0.001   0.000  -0.001   0.000
 -0.372   0.053  -0.001   0.048  -0.000
  0.002  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1389: real time      0.1389
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1124: real time      0.1125
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1213: real time      0.1213
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73174    -2.71935    16.49661     0.00277    -0.49731    -0.10651
  Hartree     8.39494     8.39638    10.64996     0.00032    -0.05727    -0.01227
  E(xc)      -5.97845    -5.97831    -5.75857     0.00003    -0.00572    -0.00122
  Local     -15.52389   -15.53264   -29.12084    -0.00195     0.34963     0.07488
  n-local    -5.35679    -5.35740    -6.30397    -0.00014     0.02462     0.00527
  augment     0.27791     0.27784     0.20684    -0.00001     0.00185     0.00040
  Kinetic    20.88125    20.87670    13.78324    -0.00102     0.18447     0.03951
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02702    -0.02704    -0.03698    -0.00000     0.00026     0.00006
  in kB      -0.04329    -0.04332    -0.05925    -0.00000     0.00042     0.00009
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.059       0.020       0.003       0.001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.114E+00 0.533E+00 -.205E+02   -.142E+00 -.664E+00 0.255E+02   0.282E-01 0.131E+00 -.506E+01   0.116E-05 0.132E-05 0.518E-04
   -.114E+00 -.533E+00 0.205E+02   0.142E+00 0.664E+00 -.255E+02   -.282E-01 -.131E+00 0.506E+01   0.307E-06 -.126E-05 -.370E-04
 -----------------------------------------------------------------------------------------------
   -.116E-05 0.665E-07 -.208E-04   0.000E+00 0.000E+00 0.000E+00   -.366E-06 -.789E-07 -.215E-05   0.146E-05 0.666E-07 0.148E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99791      4.99026      5.37487         0.000024      0.000099     -0.003296
      5.00209      5.00974      4.62513        -0.000024     -0.000099      0.003288
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242726 eV

  energy  without entropy=       -6.77242726  energy(sigma->0) =       -6.77242726
 d Force = 0.2771129E-06[-0.290E-06, 0.844E-06]  d Energy =-0.9945939E-06 0.127E-05
 d Force =-0.1059564E-05[ 0.399E-02,-0.399E-02]  d Ewald  =-0.1059757E-05 0.193E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772427  see above
  kinetic energy EKIN   =         0.024286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.83 K)
  nose potential ES     =        -0.000004
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748144 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0748: real time      0.0748
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0093
     LOOP+:  cpu time      1.3587: real time      1.3603


--------------------------------------- Ionic step      150  -------------------------------------------




--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0749
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0584: real time      0.0584
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1284: real time      0.1284
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4502: real time      0.4504

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3577430E-05  (-0.2655650E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.35483E-04    rms(broyden)= 0.35407E-04
  rms(prec ) = 0.43540E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552611
  -Hartree energ DENC   =       -27.44163863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30260297
  PAW double counting   =        23.33015181      -23.38154672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61121223
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243026 eV

  energy without entropy =       -6.77243026  energy(sigma->0) =       -6.77243026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0570
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1738: real time      0.1740

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6655729E-07  (-0.4970531E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552611
  -Hartree energ DENC   =       -27.44145146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257556
  PAW double counting   =        23.32957961      -23.38097254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137402
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243032 eV

  energy without entropy =       -6.77243032  energy(sigma->0) =       -6.77243032


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3786     alpha+bet : -0.0552

 val. band max:      -10.3056870109   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1665346651   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1391523458
 Fermi energy:       -10.2277752776

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1665      0.00000
      3       0.3817      0.00000
      4       0.9524      0.00000
      5       0.9566      0.00000
      6       1.3622      0.00000
      7       1.3693      0.00000
      8       1.3881      0.00000
      9       1.9142      0.00000
     10       2.2770      0.00000
     11       2.2865      0.00000
     12       2.7109      0.00000
     13       2.7179      0.00000
     14       2.7489      0.00000
     15       2.8520      0.00000
     16       2.8625      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.000   0.009  -0.000
 -4.036  -6.870  -0.000   0.018  -0.000
 -0.000  -0.000  -0.339  -0.000   0.000
  0.009   0.018  -0.000  -0.319  -0.000
 -0.000  -0.000   0.000  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.002  -0.372   0.000
 -0.410   0.058  -0.000   0.053  -0.000
  0.002  -0.000   0.000  -0.000   0.000
 -0.372   0.053  -0.000   0.048  -0.000
  0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1376: real time      0.1376
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1131: real time      0.1131
    FORHAR:  cpu time      0.0163: real time      0.0164
    MIXING:  cpu time      0.1203: real time      0.1204
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73233    -2.73157    16.50943     0.00002    -0.12049    -0.00313
  Hartree     8.39483     8.39492    10.65141     0.00000    -0.01388    -0.00036
  E(xc)      -5.97851    -5.97851    -5.75847     0.00000    -0.00138    -0.00004
  Local     -15.52344   -15.52398   -29.12981    -0.00001     0.08471     0.00220
  n-local    -5.35674    -5.35677    -6.30457    -0.00000     0.00597     0.00015
  augment     0.27792     0.27792     0.20680    -0.00000     0.00045     0.00001
  Kinetic    20.88134    20.88106    13.77845    -0.00001     0.04469     0.00116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02719    -0.02720    -0.03701    -0.00000     0.00006     0.00000
  in kB      -0.04356    -0.04357    -0.05930    -0.00000     0.00010     0.00000
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.059       0.020       0.001       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.335E-02 0.129E+00 -.205E+02   -.417E-02 -.161E+00 0.256E+02   0.826E-03 0.318E-01 -.506E+01   -.186E-06 -.609E-06 -.881E-04
   -.335E-02 -.129E+00 0.205E+02   0.417E-02 0.161E+00 -.256E+02   -.826E-03 -.318E-01 0.506E+01   0.872E-06 0.179E-05 0.458E-04
 -----------------------------------------------------------------------------------------------
   -.230E-06 -.821E-07 0.565E-04   -.173E-17 0.000E+00 0.000E+00   -.181E-07 0.160E-06 0.592E-05   0.686E-06 0.118E-05 -.423E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99994      4.99764      5.37499         0.000001      0.000028     -0.003192
      5.00006      5.00236      4.62501        -0.000000     -0.000027      0.003212
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243032 eV

  energy  without entropy=       -6.77243032  energy(sigma->0) =       -6.77243032
 d Force = 0.1740880E-06[-0.391E-06, 0.740E-06]  d Energy = 0.3066087E-05-0.289E-05
 d Force =-0.4725275E-06[ 0.399E-02,-0.400E-02]  d Ewald  =-0.4726182E-06 0.907E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1557: real time      0.1558


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.024329
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.32 K)
  nose potential ES     =        -0.000049
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
    WAVPRE:  cpu time      0.0735: real time      0.0735
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3650: real time      1.3667


--------------------------------------- Ionic step      151  -------------------------------------------




--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0500: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1268: real time      0.1268
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4393: real time      0.4398

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3910550E-05  (-0.4446220E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.34171E-04    rms(broyden)= 0.34094E-04
  rms(prec ) = 0.54861E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552600
  -Hartree energ DENC   =       -27.44081607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30249050
  PAW double counting   =        23.32792837      -23.37931512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61192644
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242635 eV

  energy without entropy =       -6.77242635  energy(sigma->0) =       -6.77242635


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6380643E-06  (-0.1645862E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552600
  -Hartree energ DENC   =       -27.44099667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251568
  PAW double counting   =        23.32845903      -23.37984757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61176987
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242698 eV

  energy without entropy =       -6.77242698  energy(sigma->0) =       -6.77242698


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5946
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3911     alpha+bet : -0.0552

 val. band max:      -10.3058849328   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1766877417   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1291971911
 Fermi energy:       -10.2279352072

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3059      2.00000
      2      -0.1767      0.00000
      3       0.3849      0.00000
      4       0.9479      0.00000
      5       0.9515      0.00000
      6       1.3274      0.00000
      7       1.3684      0.00000
      8       1.3811      0.00000
      9       1.8782      0.00000
     10       2.2636      0.00000
     11       2.2850      0.00000
     12       2.7072      0.00000
     13       2.7147      0.00000
     14       2.7412      0.00000
     15       2.8213      0.00000
     16       2.8687      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.000   0.009   0.000
 -4.036  -6.870   0.000   0.018   0.000
  0.000   0.000  -0.339   0.000   0.000
  0.009   0.018   0.000  -0.319   0.000
  0.000   0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.005  -0.372  -0.002
 -0.410   0.058   0.001   0.053   0.000
 -0.005   0.001   0.000   0.001   0.000
 -0.372   0.053   0.001   0.048   0.000
 -0.002   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1430: real time      0.1431
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1132: real time      0.1133
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1200: real time      0.1200
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73181    -2.72887    16.50620     0.00135     0.25694     0.10040
  Hartree     8.39495     8.39531    10.65110     0.00016     0.02959     0.01156
  E(xc)      -5.97843    -5.97840    -5.75844     0.00002     0.00295     0.00115
  Local     -15.52386   -15.52594   -29.12766    -0.00095    -0.18063    -0.07058
  n-local    -5.35680    -5.35694    -6.30446    -0.00007    -0.01272    -0.00497
  augment     0.27792     0.27790     0.20681    -0.00001    -0.00095    -0.00037
  Kinetic    20.88134    20.88024    13.77980    -0.00050    -0.09529    -0.03724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02693    -0.02696    -0.03689    -0.00000    -0.00013    -0.00005
  in kB      -0.04314    -0.04320    -0.05911    -0.00001    -0.00021    -0.00008
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.059       0.020      -0.001      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.107E+00 -.275E+00 -.205E+02   0.134E+00 0.343E+00 0.256E+02   -.265E-01 -.679E-01 -.506E+01   -.849E-06 -.459E-06 0.819E-04
   0.107E+00 0.275E+00 0.205E+02   -.134E+00 -.343E+00 -.256E+02   0.265E-01 0.679E-01 0.506E+01   -.126E-05 -.158E-05 -.298E-04
 -----------------------------------------------------------------------------------------------
   0.675E-07 0.367E-05 -.682E-04   0.000E+00 0.000E+00 0.000E+00   0.114E-06 0.120E-05 -.750E-05   -.211E-05 -.204E-05 0.521E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00197      5.00503      5.37496        -0.000023     -0.000049     -0.003370
      4.99803      4.99497      4.62504         0.000021      0.000052      0.003346
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000003     -0.000024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242698 eV

  energy  without entropy=       -6.77242698  energy(sigma->0) =       -6.77242698
 d Force =-0.4964591E-08[-0.621E-06, 0.611E-06]  d Energy =-0.3339043E-05 0.333E-05
 d Force = 0.1195743E-06[ 0.400E-02,-0.400E-02]  d Ewald  = 0.1195956E-06-0.213E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1582: real time      0.1586


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772427  see above
  kinetic energy EKIN   =         0.024395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.09 K)
  nose potential ES     =        -0.000119
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748143 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0005: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3572: real time      1.3595


--------------------------------------- Ionic step      152  -------------------------------------------




--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1271: real time      0.1271
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4502: real time      0.4504

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1672772E-05  (-0.3411186E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.33372E-04    rms(broyden)= 0.33287E-04
  rms(prec ) = 0.61777E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552528
  -Hartree energ DENC   =       -27.44155661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30259950
  PAW double counting   =        23.33044367      -23.38183803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61128491
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242467 eV

  energy without entropy =       -6.77242467  energy(sigma->0) =       -6.77242467


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1662

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8190015E-06  (-0.1615053E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552528
  -Hartree energ DENC   =       -27.44140231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257571
  PAW double counting   =        23.32994749      -23.38134017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141791
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242549 eV

  energy without entropy =       -6.77242549  energy(sigma->0) =       -6.77242549


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3934     alpha+bet : -0.0552

 val. band max:      -10.3057089560   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1787430261   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1269659299
 Fermi energy:       -10.2277515758

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1787      0.00000
      3       0.3855      0.00000
      4       0.9478      0.00000
      5       0.9495      0.00000
      6       1.3202      0.00000
      7       1.3693      0.00000
      8       1.3790      0.00000
      9       1.8728      0.00000
     10       2.2613      0.00000
     11       2.2831      0.00000
     12       2.7100      0.00000
     13       2.7124      0.00000
     14       2.7383      0.00000
     15       2.8159      0.00000
     16       2.8702      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.000   0.009   0.000
 -4.036  -6.870   0.001   0.018   0.000
  0.000   0.001  -0.339   0.001   0.000
  0.009   0.018   0.001  -0.319   0.000
  0.000   0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.012  -0.372  -0.004
 -0.410   0.058   0.002   0.053   0.001
 -0.012   0.002   0.000   0.002   0.000
 -0.372   0.053   0.002   0.048   0.001
 -0.004   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1427: real time      0.1427
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0196
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1227: real time      0.1227
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73015    -2.71118    16.48685     0.00677     0.63453     0.20395
  Hartree     8.39510     8.39733    10.64877     0.00078     0.07307     0.02349
  E(xc)      -5.97849    -5.97827    -5.75872     0.00008     0.00729     0.00234
  Local     -15.52500   -15.53842   -29.11385    -0.00476    -0.44610    -0.14338
  n-local    -5.35685    -5.35778    -6.30346    -0.00033    -0.03142    -0.01010
  augment     0.27790     0.27779     0.20687    -0.00003    -0.00236    -0.00076
  Kinetic    20.88056    20.87353    13.78683    -0.00251    -0.23536    -0.07565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02719    -0.02726    -0.03698    -0.00001    -0.00033    -0.00011
  in kB      -0.04356    -0.04367    -0.05925    -0.00002    -0.00052    -0.00017
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.059       0.020      -0.002      -0.001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.218E+00 -.680E+00 -.205E+02   0.272E+00 0.847E+00 0.255E+02   -.539E-01 -.168E+00 -.506E+01   -.198E-05 -.592E-06 -.106E-03
   0.218E+00 0.680E+00 0.205E+02   -.272E+00 -.847E+00 -.255E+02   0.539E-01 0.168E+00 0.506E+01   -.142E-05 0.351E-06 0.390E-04
 -----------------------------------------------------------------------------------------------
   0.250E-05 0.101E-05 0.890E-04   0.000E+00 0.000E+00 0.000E+00   0.642E-06 -.300E-06 0.970E-05   -.340E-05 -.241E-06 -.672E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00400      5.01243      5.37477        -0.000040     -0.000111     -0.003213
      4.99600      4.98757      4.62523         0.000040      0.000111      0.003244
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242549 eV

  energy  without entropy=       -6.77242549  energy(sigma->0) =       -6.77242549
 d Force =-0.7764287E-07[-0.588E-06, 0.433E-06]  d Energy =-0.1491835E-05 0.141E-05
 d Force = 0.7125988E-06[ 0.402E-02,-0.402E-02]  d Ewald  = 0.7127258E-06-0.127E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1560: real time      0.1560


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772425  see above
  kinetic energy EKIN   =         0.024484
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.12 K)
  nose potential ES     =        -0.000213
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748142 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3654: real time      1.3670


--------------------------------------- Ionic step      153  -------------------------------------------




--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0763
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0500: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1294: real time      0.1294
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4422: real time      0.4424

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3855393E-05  (-0.3033975E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.42576E-04    rms(broyden)= 0.42509E-04
  rms(prec ) = 0.55312E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552398
  -Hartree energ DENC   =       -27.44080821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30248286
  PAW double counting   =        23.32877160      -23.38015754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61192766
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242853 eV

  energy without entropy =       -6.77242853  energy(sigma->0) =       -6.77242853


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2240748E-06  (-0.5266010E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552398
  -Hartree energ DENC   =       -27.44100893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251186
  PAW double counting   =        23.32940006      -23.38078814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61175401
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242875 eV

  energy without entropy =       -6.77242875  energy(sigma->0) =       -6.77242875


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5946
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3836     alpha+bet : -0.0552

 val. band max:      -10.3058770043   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1700713882   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1358056160
 Fermi energy:       -10.2278390897

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3059      2.00000
      2      -0.1701      0.00000
      3       0.3836      0.00000
      4       0.9515      0.00000
      5       0.9541      0.00000
      6       1.3287      0.00000
      7       1.3846      0.00000
      8       1.3885      0.00000
      9       1.8908      0.00000
     10       2.2754      0.00000
     11       2.2888      0.00000
     12       2.7116      0.00000
     13       2.7162      0.00000
     14       2.7460      0.00000
     15       2.8273      0.00000
     16       2.8836      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.000   0.009   0.000
 -4.036  -6.870   0.001   0.018   0.000
  0.000   0.001  -0.339   0.001   0.000
  0.009   0.018   0.001  -0.319   0.000
  0.000   0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.020  -0.372  -0.006
 -0.410   0.058   0.003   0.053   0.001
 -0.020   0.003   0.000   0.003   0.000
 -0.372   0.053   0.003   0.048   0.001
 -0.006   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1415: real time      0.1415
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1114: real time      0.1114
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1237: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72736    -2.67844    16.45132     0.01629     1.01183     0.30739
  Hartree     8.39547     8.40121    10.64467     0.00188     0.11653     0.03540
  E(xc)      -5.97837    -5.97782    -5.75906     0.00019     0.01163     0.00353
  Local     -15.52700   -15.56159   -29.08885    -0.01145    -0.71136    -0.21610
  n-local    -5.35702    -5.35943    -6.30176    -0.00081    -0.05010    -0.01522
  augment     0.27787     0.27764     0.20699    -0.00007    -0.00376    -0.00114
  Kinetic    20.87970    20.86164    13.80004    -0.00604    -0.37531    -0.11402
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02695    -0.02705    -0.03691    -0.00001    -0.00054    -0.00016
  in kB      -0.04319    -0.04333    -0.05913    -0.00002    -0.00087    -0.00026
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.030      -0.059       0.020      -0.004      -0.001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.330E+00 -.108E+01 -.205E+02   0.411E+00 0.135E+01 0.255E+02   -.813E-01 -.268E+00 -.505E+01   0.145E-05 0.467E-05 0.126E-03
   0.330E+00 0.108E+01 0.205E+02   -.411E+00 -.135E+01 -.255E+02   0.813E-01 0.268E+00 0.505E+01   -.107E-05 -.434E-05 -.137E-04
 -----------------------------------------------------------------------------------------------
   -.151E-05 -.379E-05 -.150E-03   0.000E+00 0.000E+00 0.000E+00   -.859E-07 0.245E-06 -.162E-04   0.384E-06 0.330E-06 0.113E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00603      5.01985      5.37443        -0.000071     -0.000193     -0.003380
      4.99397      4.98015      4.62557         0.000070      0.000190      0.003326
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000003     -0.000054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242875 eV

  energy  without entropy=       -6.77242875  energy(sigma->0) =       -6.77242875
 d Force =-0.1860393E-06[-0.801E-06, 0.429E-06]  d Energy = 0.3260466E-05-0.345E-05
 d Force = 0.1305631E-05[ 0.403E-02,-0.403E-02]  d Ewald  = 0.1305870E-05-0.239E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1534: real time      0.1534


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772429  see above
  kinetic energy EKIN   =         0.024594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.40 K)
  nose potential ES     =        -0.000329
  nose kinetic   EPS    =         0.000019
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3541: real time      1.3559


--------------------------------------- Ionic step      154  -------------------------------------------




--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0661: real time      0.0666
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1325: real time      0.1325
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4460: real time      0.4465

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7626434E-06  (-0.4147459E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.40706E-04    rms(broyden)= 0.40635E-04
  rms(prec ) = 0.56855E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552208
  -Hartree energ DENC   =       -27.44168456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30260582
  PAW double counting   =        23.33243815      -23.38383288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61116281
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242777 eV

  energy without entropy =       -6.77242777  energy(sigma->0) =       -6.77242777


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1651: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3161887E-06  (-0.9371561E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552208
  -Hartree energ DENC   =       -27.44149820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257894
  PAW double counting   =        23.33186978      -23.38326261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61132450
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242808 eV

  energy without entropy =       -6.77242808  energy(sigma->0) =       -6.77242808


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3797     alpha+bet : -0.0552

 val. band max:      -10.3056622516   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688635474   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1367987042
 Fermi energy:       -10.2277108805

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1689      0.00000
      3       0.3799      0.00000
      4       0.9519      0.00000
      5       0.9574      0.00000
      6       1.3477      0.00000
      7       1.3768      0.00000
      8       1.3906      0.00000
      9       1.9252      0.00000
     10       2.2636      0.00000
     11       2.2804      0.00000
     12       2.7123      0.00000
     13       2.7186      0.00000
     14       2.7473      0.00000
     15       2.8451      0.00000
     16       2.8692      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.001   0.009   0.000
 -4.036  -6.870   0.001   0.018   0.000
  0.001   0.001  -0.339   0.001   0.000
  0.009   0.018   0.001  -0.319   0.000
  0.000   0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.027  -0.371  -0.008
 -0.410   0.058   0.004   0.052   0.001
 -0.027   0.004   0.000   0.003   0.000
 -0.371   0.052   0.003   0.047   0.001
 -0.008   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1472: real time      0.1472
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1302: real time      0.1303
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72344    -2.63060    16.39955     0.02994     1.38833     0.41058
  Hartree     8.39587     8.40675    10.63852     0.00345     0.15989     0.04728
  E(xc)      -5.97842    -5.97735    -5.75973     0.00034     0.01595     0.00472
  Local     -15.52973   -15.59537   -29.05211    -0.02105    -0.97605    -0.28865
  n-local    -5.35717    -5.36175    -6.29915    -0.00148    -0.06874    -0.02033
  augment     0.27785     0.27746     0.20717    -0.00011    -0.00516    -0.00152
  Kinetic    20.87804    20.84379    13.81898    -0.01110    -0.51496    -0.15229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02724    -0.02733    -0.03702    -0.00001    -0.00073    -0.00021
  in kB      -0.04365    -0.04379    -0.05931    -0.00002    -0.00118    -0.00034
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.059       0.020      -0.006      -0.002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.441E+00 -.149E+01 -.204E+02   0.550E+00 0.186E+01 0.255E+02   -.109E+00 -.368E+00 -.504E+01   -.105E-05 -.700E-05 -.127E-03
   0.441E+00 0.149E+01 0.204E+02   -.550E+00 -.186E+01 -.255E+02   0.109E+00 0.368E+00 0.504E+01   0.141E-05 0.210E-05 -.928E-05
 -----------------------------------------------------------------------------------------------
   0.899E-06 0.696E-05 0.180E-03   0.000E+00 0.000E+00 0.000E+00   -.418E-06 -.573E-06 0.197E-04   0.362E-06 -.490E-05 -.137E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00806      5.02727      5.37392        -0.000090     -0.000224     -0.003147
      4.99194      4.97273      4.62608         0.000091      0.000225      0.003210
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242808 eV

  energy  without entropy=       -6.77242808  energy(sigma->0) =       -6.77242808
 d Force =-0.1146231E-06[-0.490E-06, 0.261E-06]  d Energy =-0.6705294E-06 0.556E-06
 d Force = 0.1893800E-05[ 0.406E-02,-0.405E-02]  d Ewald  = 0.1894145E-05-0.346E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1833: real time      0.1833


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772428  see above
  kinetic energy EKIN   =         0.024724
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.91 K)
  nose potential ES     =        -0.000466
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0785: real time      0.0785
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.4032: real time      1.4052


--------------------------------------- Ionic step      155  -------------------------------------------




--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1326: real time      0.1326
    MIXING:  cpu time      0.1191: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4445: real time      0.4447

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3861831E-05  (-0.4932239E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.36590E-04    rms(broyden)= 0.36502E-04
  rms(prec ) = 0.73567E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551961
  -Hartree energ DENC   =       -27.44103306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251295
  PAW double counting   =        23.33212309      -23.38351064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61172228
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242390 eV

  energy without entropy =       -6.77242390  energy(sigma->0) =       -6.77242390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1720: real time      0.1721

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9468545E-06  (-0.2343075E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551961
  -Hartree energ DENC   =       -27.44115544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253066
  PAW double counting   =        23.33253580      -23.38392471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61161719
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242485 eV

  energy without entropy =       -6.77242485  energy(sigma->0) =       -6.77242485


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5945
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3892     alpha+bet : -0.0552

 val. band max:      -10.3058085968   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1782192905   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1275893063
 Fermi energy:       -10.2279405970

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1782      0.00000
      3       0.3775      0.00000
      4       0.9491      0.00000
      5       0.9549      0.00000
      6       1.3375      0.00000
      7       1.3614      0.00000
      8       1.3829      0.00000
      9       1.9198      0.00000
     10       2.2471      0.00000
     11       2.2692      0.00000
     12       2.7081      0.00000
     13       2.7132      0.00000
     14       2.7422      0.00000
     15       2.8291      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
 -2.342  -4.036   0.001   0.009   0.000
 -4.036  -6.870   0.002   0.018   0.000
  0.001   0.002  -0.339   0.002   0.000
  0.009   0.018   0.002  -0.319   0.001
  0.000   0.000   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.034  -0.370  -0.010
 -0.410   0.058   0.005   0.052   0.001
 -0.034   0.005   0.000   0.004   0.000
 -0.370   0.052   0.004   0.047   0.001
 -0.010   0.001   0.000   0.001   0.000


------------------------ 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      0.0195: real time      0.0195
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1206: real time      0.1206
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71837    -2.56759    16.33148     0.04773     1.76354     0.51339
  Hartree     8.39651     8.41418    10.63060     0.00550     0.20310     0.05912
  E(xc)      -5.97829    -5.97657    -5.76045     0.00055     0.02026     0.00590
  Local     -15.53333   -15.63996   -29.00408    -0.03355    -1.23984    -0.36093
  n-local    -5.35744    -5.36488    -6.29583    -0.00236    -0.08731    -0.02542
  augment     0.27783     0.27723     0.20743    -0.00017    -0.00656    -0.00190
  Kinetic    20.87633    20.82070    13.84420    -0.01770    -0.65414    -0.19043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02703    -0.02715    -0.03692    -0.00002    -0.00094    -0.00027
  in kB      -0.04331    -0.04349    -0.05915    -0.00002    -0.00151    -0.00043
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.030      -0.059       0.020      -0.008      -0.002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.552E+00 -.190E+01 -.204E+02   0.688E+00 0.236E+01 0.254E+02   -.136E+00 -.468E+00 -.503E+01   0.438E-05 0.810E-05 0.140E-03
   0.552E+00 0.190E+01 0.204E+02   -.688E+00 -.236E+01 -.254E+02   0.136E+00 0.468E+00 0.503E+01   0.151E-05 0.107E-05 0.123E-04
 -----------------------------------------------------------------------------------------------
   -.630E-05 -.146E-04 -.200E-03   0.000E+00 0.000E+00 0.000E+00   -.997E-06 -.106E-05 -.220E-04   0.590E-05 0.917E-05 0.152E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01010      5.03470      5.37325        -0.000122     -0.000266     -0.003304
      4.98990      4.96530      4.62675         0.000120      0.000260      0.003234
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000006     -0.000070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242485 eV

  energy  without entropy=       -6.77242485  energy(sigma->0) =       -6.77242485
 d Force = 0.2375087E-06[-0.488E-07, 0.524E-06]  d Energy =-0.3231166E-05 0.347E-05
 d Force = 0.2476182E-05[ 0.408E-02,-0.407E-02]  d Ewald  = 0.2476638E-05-0.457E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1553


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772425  see above
  kinetic energy EKIN   =         0.024874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.65 K)
  nose potential ES     =        -0.000622
  nose kinetic   EPS    =         0.000032
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748141 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0778: real time      0.0778
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      1.3767: real time      1.3783


--------------------------------------- Ionic step      156  -------------------------------------------




--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1276: real time      0.1276
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4413: real time      0.4414

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3444854E-05  (-0.9981170E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.57253E-04    rms(broyden)= 0.57195E-04
  rms(prec ) = 0.80412E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551656
  -Hartree energ DENC   =       -27.44165917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30260583
  PAW double counting   =        23.33648134      -23.38787590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61118244
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242735 eV

  energy without entropy =       -6.77242735  energy(sigma->0) =       -6.77242735


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5104194E-06  (-0.1715566E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551656
  -Hartree energ DENC   =       -27.44147802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257923
  PAW double counting   =        23.33592795      -23.38732064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61133936
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242786 eV

  energy without entropy =       -6.77242786  energy(sigma->0) =       -6.77242786


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5941
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3873     alpha+bet : -0.0552

 val. band max:      -10.3056696816   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1755610041   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1301086775
 Fermi energy:       -10.2278038936

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1756      0.00000
      3       0.3791      0.00000
      4       0.9501      0.00000
      5       0.9541      0.00000
      6       1.3462      0.00000
      7       1.3614      0.00000
      8       1.3815      0.00000
      9       1.9206      0.00000
     10       2.2491      0.00000
     11       2.2716      0.00000
     12       2.7100      0.00000
     13       2.7150      0.00000
     14       2.7417      0.00000
     15       2.8339      0.00000
     16       2.8547      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.001   0.009   0.000
 -4.036  -6.870   0.002   0.018   0.001
  0.001   0.002  -0.339   0.002   0.000
  0.009   0.018   0.002  -0.319   0.001
  0.000   0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.042  -0.370  -0.012
 -0.410   0.058   0.006   0.052   0.002
 -0.042   0.006   0.001   0.005   0.000
 -0.370   0.052   0.005   0.047   0.002
 -0.012   0.002   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1492: real time      0.1492
    FORLOC:  cpu time      0.0094: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1225: real time      0.1226
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71217    -2.48936    16.24705     0.06966     2.13693     0.61567
  Hartree     8.39719     8.42332    10.62064     0.00802     0.24610     0.07090
  E(xc)      -5.97829    -5.97574    -5.76147     0.00080     0.02456     0.00707
  Local     -15.53770   -15.69525   -28.94427    -0.04898    -1.50234    -0.43284
  n-local    -5.35772    -5.36871    -6.29163    -0.00344    -0.10580    -0.03048
  augment     0.27780     0.27694     0.20774    -0.00025    -0.00795    -0.00228
  Kinetic    20.87389    20.79166    13.87528    -0.02584    -0.79263    -0.22837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02725    -0.02741    -0.03692    -0.00002    -0.00113    -0.00032
  in kB      -0.04366    -0.04391    -0.05915    -0.00004    -0.00181    -0.00051
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.030      -0.058       0.020      -0.010      -0.003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.664E+00 -.230E+01 -.204E+02   0.827E+00 0.287E+01 0.254E+02   -.164E+00 -.568E+00 -.502E+01   -.431E-05 -.192E-04 -.190E-03
   0.664E+00 0.230E+01 0.204E+02   -.827E+00 -.287E+01 -.254E+02   0.164E+00 0.568E+00 0.502E+01   0.316E-06 -.850E-06 -.805E-04
 -----------------------------------------------------------------------------------------------
   0.936E-05 0.339E-04 0.358E-03   0.000E+00 0.000E+00 0.000E+00   0.558E-06 0.232E-05 0.384E-04   -.399E-05 -.201E-04 -.271E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01214      5.04214      5.37243        -0.000135     -0.000285     -0.003075
      4.98786      4.95786      4.62757         0.000141      0.000301      0.003201
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000016      0.000126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242786 eV

  energy  without entropy=       -6.77242786  energy(sigma->0) =       -6.77242786
 d Force = 0.6381598E-06[ 0.273E-06, 0.100E-05]  d Energy = 0.3008419E-05-0.237E-05
 d Force = 0.3047497E-05[ 0.411E-02,-0.410E-02]  d Ewald  = 0.3048064E-05-0.567E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1555: real time      0.1555


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772428  see above
  kinetic energy EKIN   =         0.025040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.58 K)
  nose potential ES     =        -0.000794
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748144 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0780: real time      0.0785
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3663: real time      1.3683


--------------------------------------- Ionic step      157  -------------------------------------------




--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1283: real time      0.1283
    MIXING:  cpu time      0.1230: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4439: real time      0.4447

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3248542E-05  (-0.1978469E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.66421E-04    rms(broyden)= 0.66367E-04
  rms(prec ) = 0.84364E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551295
  -Hartree energ DENC   =       -27.44084339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30249122
  PAW double counting   =        23.33706861      -23.38845529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61189113
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243060 eV

  energy without entropy =       -6.77243060  energy(sigma->0) =       -6.77243060


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0429: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1666774E-06  (-0.1680050E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551295
  -Hartree energ DENC   =       -27.44101666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251583
  PAW double counting   =        23.33759504      -23.38898350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61174085
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243076 eV

  energy without entropy =       -6.77243076  energy(sigma->0) =       -6.77243076


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5947
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3851     alpha+bet : -0.0552

 val. band max:      -10.3058704270   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1710288020   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1348416250
 Fermi energy:       -10.2278998127

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3059      2.00000
      2      -0.1710      0.00000
      3       0.3833      0.00000
      4       0.9496      0.00000
      5       0.9552      0.00000
      6       1.3418      0.00000
      7       1.3736      0.00000
      8       1.3819      0.00000
      9       1.8973      0.00000
     10       2.2666      0.00000
     11       2.2814      0.00000
     12       2.7083      0.00000
     13       2.7181      0.00000
     14       2.7442      0.00000
     15       2.8372      0.00000
     16       2.8723      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.001   0.009   0.000
 -4.036  -6.870   0.002   0.018   0.001
  0.001   0.002  -0.338   0.003   0.000
  0.009   0.018   0.003  -0.319   0.001
  0.000   0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.049  -0.369  -0.014
 -0.410   0.058   0.007   0.052   0.002
 -0.049   0.007   0.001   0.006   0.000
 -0.369   0.052   0.006   0.047   0.002
 -0.014   0.002   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1468: real time      0.1469
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1231: real time      0.1231
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70482    -2.39589    16.14622     0.09576     2.50793     0.71727
  Hartree     8.39811     8.43435    10.60888     0.01103     0.28883     0.08260
  E(xc)      -5.97812    -5.97459    -5.76255     0.00110     0.02882     0.00824
  Local     -15.54293   -15.76140   -28.87309    -0.06732    -1.76318    -0.50427
  n-local    -5.35812    -5.37336    -6.28671    -0.00473    -0.12417    -0.03551
  augment     0.27776     0.27662     0.20812    -0.00034    -0.00933    -0.00266
  Kinetic    20.87137    20.75732    13.91266    -0.03552    -0.93025    -0.26605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02699    -0.02721    -0.03673    -0.00003    -0.00134    -0.00037
  in kB      -0.04325    -0.04359    -0.05885    -0.00005    -0.00215    -0.00060
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.030      -0.058       0.020      -0.012      -0.003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.775E+00 -.271E+01 -.203E+02   0.966E+00 0.338E+01 0.253E+02   -.191E+00 -.669E+00 -.501E+01   0.650E-05 0.229E-04 0.224E-03
   0.775E+00 0.271E+01 0.203E+02   -.966E+00 -.338E+01 -.253E+02   0.191E+00 0.669E+00 0.501E+01   0.174E-05 0.588E-05 0.107E-03
 -----------------------------------------------------------------------------------------------
   -.129E-04 -.505E-04 -.441E-03   0.000E+00 0.000E+00 0.000E+00   -.769E-06 -.417E-05 -.469E-04   0.824E-05 0.288E-04 0.331E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01418      5.04959      5.37144        -0.000156     -0.000387     -0.003352
      4.98582      4.95041      4.62856         0.000151      0.000361      0.003195
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000026     -0.000157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243076 eV

  energy  without entropy=       -6.77243076  energy(sigma->0) =       -6.77243076
 d Force = 0.7901733E-06[ 0.288E-06, 0.129E-05]  d Energy = 0.2904800E-05-0.211E-05
 d Force = 0.3606354E-05[ 0.413E-02,-0.413E-02]  d Ewald  = 0.3607024E-05-0.670E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1589: real time      0.1589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.025221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.67 K)
  nose potential ES     =        -0.000978
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0855: real time      0.0855
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3771: real time      1.3794


--------------------------------------- Ionic step      158  -------------------------------------------




--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0780
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1228: real time      0.1229
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4389: real time      0.4391

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6112978E-05  (-0.2170164E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.57868E-04    rms(broyden)= 0.57796E-04
  rms(prec ) = 0.94596E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550880
  -Hartree energ DENC   =       -27.44136544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257820
  PAW double counting   =        23.34205338      -23.39344612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143974
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242448 eV

  energy without entropy =       -6.77242448  energy(sigma->0) =       -6.77242448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1217: real time      0.1217
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4156: real time      0.4158

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1148350E-05  (-0.3826301E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.34862E-04    rms(broyden)= 0.34857E-04
  rms(prec ) = 0.68820E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2834
  2.2834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550880
  -Hartree energ DENC   =       -27.44126958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256221
  PAW double counting   =        23.34173896      -23.39313059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152186
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242563 eV

  energy without entropy =       -6.77242563  energy(sigma->0) =       -6.77242563


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1206: real time      0.1206
    MIXING:  cpu time      0.1232: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4159: real time      0.4162

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2474884E-05  (-0.3102659E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.14458E-04    rms(broyden)= 0.14457E-04
  rms(prec ) = 0.42203E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4681
  1.0580  1.8782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550880
  -Hartree energ DENC   =       -27.44117699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254449
  PAW double counting   =        23.34135734      -23.39274763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61160054
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242811 eV

  energy without entropy =       -6.77242811  energy(sigma->0) =       -6.77242811


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1731: real time      0.1732

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7299990E-06  (-0.3337171E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550880
  -Hartree energ DENC   =       -27.44121067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254806
  PAW double counting   =        23.34143053      -23.39282111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157089
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242884 eV

  energy without entropy =       -6.77242884  energy(sigma->0) =       -6.77242884


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3918     alpha+bet : -0.0552

 val. band max:      -10.3057854457   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1772413590   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1285440868
 Fermi energy:       -10.2278183686

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1772      0.00000
      3       0.3845      0.00000
      4       0.9499      0.00000
      5       0.9500      0.00000
      6       1.3225      0.00000
      7       1.3718      0.00000
      8       1.3795      0.00000
      9       1.8771      0.00000
     10       2.2625      0.00000
     11       2.2820      0.00000
     12       2.7099      0.00000
     13       2.7122      0.00000
     14       2.7403      0.00000
     15       2.8186      0.00000
     16       2.8717      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.001   0.009   0.000
 -4.036  -6.870   0.003   0.018   0.001
  0.001   0.003  -0.338   0.003   0.000
  0.009   0.018   0.003  -0.319   0.001
  0.000   0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.057  -0.368  -0.016
 -0.410   0.058   0.008   0.052   0.002
 -0.057   0.008   0.001   0.007   0.000
 -0.368   0.052   0.007   0.047   0.002
 -0.016   0.002   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1485: real time      0.1485
    FORLOC:  cpu time      0.0095: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1236: real time      0.1237
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.69632    -2.28713    16.02896     0.12602     2.87596     0.81802
  Hartree     8.39909     8.44708    10.59510     0.01451     0.33121     0.09421
  E(xc)      -5.97807    -5.97339    -5.76393     0.00145     0.03305     0.00940
  Local     -15.54892   -15.83830   -28.79011    -0.08859    -2.02191    -0.57510
  n-local    -5.35852    -5.37870    -6.28091    -0.00623    -0.14239    -0.04050
  augment     0.27772     0.27625     0.20856    -0.00046    -0.01070    -0.00303
  Kinetic    20.86815    20.71707    13.95590    -0.04674    -1.06676    -0.30342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02713    -0.02737    -0.03669    -0.00004    -0.00154    -0.00042
  in kB      -0.04346    -0.04386    -0.05879    -0.00007    -0.00246    -0.00068
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.030      -0.057       0.020      -0.014      -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
 -----------------------------------------------------------------------------------------------
   -.887E+00 -.312E+01 -.202E+02   0.111E+01 0.389E+01 0.252E+02   -.219E+00 -.769E+00 -.499E+01   -.960E-06 0.212E-05 -.863E-05
   0.887E+00 0.312E+01 0.202E+02   -.111E+01 -.389E+01 -.252E+02   0.219E+00 0.769E+00 0.499E+01   -.113E-05 -.158E-05 0.150E-04
 -----------------------------------------------------------------------------------------------
   0.100E-05 -.194E-05 -.168E-04   0.000E+00 0.000E+00 0.000E+00   0.502E-06 0.291E-07 -.138E-05   -.209E-05 0.540E-06 0.637E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01622      5.05704      5.37028        -0.000162     -0.000433     -0.003200
      4.98378      4.94296      4.62972         0.000162      0.000432      0.003189
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242884 eV

  energy  without entropy=       -6.77242884  energy(sigma->0) =       -6.77242884
 d Force = 0.8160706E-06[ 0.271E-06, 0.136E-05]  d Energy =-0.1926422E-05 0.274E-05
 d Force = 0.4147307E-05[ 0.417E-02,-0.416E-02]  d Ewald  = 0.4148085E-05-0.779E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1565: real time      0.1565


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772429  see above
  kinetic energy EKIN   =         0.025413
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.90 K)
  nose potential ES     =        -0.001174
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748143 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0731: real time      0.0731
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      2.1988: real time      2.2008


--------------------------------------- Ionic step      159  -------------------------------------------




--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1295: real time      0.1295
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4434: real time      0.4435

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8375707E-06  (-0.6409812E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.24365E-04    rms(broyden)= 0.24255E-04
  rms(prec ) = 0.53665E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550413
  -Hartree energ DENC   =       -27.44124074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253979
  PAW double counting   =        23.34434786      -23.39573699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152942
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242894 eV

  energy without entropy =       -6.77242894  energy(sigma->0) =       -6.77242894


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1658: real time      0.1659

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6448729E-06  (-0.2056421E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550413
  -Hartree energ DENC   =       -27.44127937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254581
  PAW double counting   =        23.34453916      -23.39592884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149690
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242959 eV

  energy without entropy =       -6.77242959  energy(sigma->0) =       -6.77242959


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3839     alpha+bet : -0.0552

 val. band max:      -10.3057484498   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732963303   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1324521195
 Fermi energy:       -10.2278300798

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1733      0.00000
      3       0.3779      0.00000
      4       0.9502      0.00000
      5       0.9581      0.00000
      6       1.3413      0.00000
      7       1.3702      0.00000
      8       1.3885      0.00000
      9       1.9214      0.00000
     10       2.2585      0.00000
     11       2.2768      0.00000
     12       2.7081      0.00000
     13       2.7159      0.00000
     14       2.7478      0.00000
     15       2.8368      0.00000
     16       2.8636      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.002   0.009   0.000
 -4.036  -6.870   0.003   0.018   0.001
  0.002   0.003  -0.338   0.003   0.000
  0.009   0.018   0.003  -0.320   0.001
  0.000   0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.064  -0.366  -0.018
 -0.410   0.058   0.009   0.052   0.003
 -0.064   0.009   0.001   0.008   0.000
 -0.366   0.052   0.008   0.046   0.002
 -0.018   0.003   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1417: real time      0.1417
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1224: real time      0.1225
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1233: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68668    -2.16310    15.89528     0.16044     3.24039     0.91775
  Hartree     8.40021     8.46160    10.57943     0.01848     0.37319     0.10569
  E(xc)      -5.97795    -5.97196    -5.76546     0.00184     0.03724     0.01055
  Local     -15.55573   -15.92598   -28.69559    -0.11279    -2.27812    -0.64521
  n-local    -5.35898    -5.38481    -6.27432    -0.00793    -0.16043    -0.04544
  augment     0.27767     0.27579     0.20905    -0.00060    -0.01204    -0.00340
  Kinetic    20.86458    20.67132    14.00519    -0.05950    -1.20195    -0.34042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02714    -0.02740    -0.03668    -0.00006    -0.00173    -0.00048
  in kB      -0.04348    -0.04390    -0.05877    -0.00010    -0.00278    -0.00077
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.030      -0.056       0.020      -0.016      -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
 -----------------------------------------------------------------------------------------------
   -.999E+00 -.353E+01 -.202E+02   0.124E+01 0.440E+01 0.251E+02   -.246E+00 -.870E+00 -.498E+01   0.395E-05 0.844E-05 0.891E-04
   0.999E+00 0.353E+01 0.202E+02   -.124E+01 -.440E+01 -.251E+02   0.246E+00 0.870E+00 0.498E+01   0.326E-05 0.975E-05 0.357E-04
 -----------------------------------------------------------------------------------------------
   -.102E-04 -.242E-04 -.164E-03   0.000E+00 0.000E+00 0.000E+00   -.157E-05 -.249E-05 -.184E-04   0.721E-05 0.182E-04 0.125E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01827      5.06450      5.36896        -0.000186     -0.000522     -0.003176
      4.98173      4.93550      4.63104         0.000182      0.000513      0.003119
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000008     -0.000057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242959 eV

  energy  without entropy=       -6.77242959  energy(sigma->0) =       -6.77242959
 d Force = 0.5863139E-06[-0.156E-06, 0.133E-05]  d Energy = 0.7524445E-06-0.166E-06
 d Force = 0.4668430E-05[ 0.420E-02,-0.419E-02]  d Ewald  = 0.4669311E-05-0.881E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1580: real time      0.1580


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.025613
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.23 K)
  nose potential ES     =        -0.001376
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748143 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0772: real time      0.0773
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3734: real time      1.3751


--------------------------------------- Ionic step      160  -------------------------------------------




--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1195: real time      0.1196
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4340: real time      0.4342

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2424115E-05  (-0.1952514E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.39152E-04    rms(broyden)= 0.39063E-04
  rms(prec ) = 0.79820E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549897
  -Hartree energ DENC   =       -27.44151509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257945
  PAW double counting   =        23.34860211      -23.39999430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61128409
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242652 eV

  energy without entropy =       -6.77242652  energy(sigma->0) =       -6.77242652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1259: real time      0.1260
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4139: real time      0.4140

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1013602E-05  (-0.1039139E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.27168E-04    rms(broyden)= 0.27161E-04
  rms(prec ) = 0.65428E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8373
  2.8373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549897
  -Hartree energ DENC   =       -27.44143727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256855
  PAW double counting   =        23.34832915      -23.39972054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61135282
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242753 eV

  energy without entropy =       -6.77242753  energy(sigma->0) =       -6.77242753


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1259: real time      0.1259
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4224: real time      0.4226

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3006725E-05  (-0.4688136E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.22794E-04    rms(broyden)= 0.22792E-04
  rms(prec ) = 0.43058E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6244
  1.6244  1.6244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549897
  -Hartree energ DENC   =       -27.44122490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253969
  PAW double counting   =        23.34774626      -23.39913569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154130
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243054 eV

  energy without entropy =       -6.77243054  energy(sigma->0) =       -6.77243054


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1729: real time      0.1730

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3920206E-09  (-0.1447624E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549897
  -Hartree energ DENC   =       -27.44126778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254587
  PAW double counting   =        23.34790067      -23.39929059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150410
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243054 eV

  energy without entropy =       -6.77243054  energy(sigma->0) =       -6.77243054


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3837     alpha+bet : -0.0552

 val. band max:      -10.3057520513   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1726964677   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1330555835
 Fermi energy:       -10.2278375264

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1727      0.00000
      3       0.3787      0.00000
      4       0.9514      0.00000
      5       0.9563      0.00000
      6       1.3457      0.00000
      7       1.3674      0.00000
      8       1.3877      0.00000
      9       1.9222      0.00000
     10       2.2568      0.00000
     11       2.2765      0.00000
     12       2.7112      0.00000
     13       2.7157      0.00000
     14       2.7456      0.00000
     15       2.8374      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
 -2.342  -4.036   0.002   0.009   0.000
 -4.036  -6.870   0.003   0.018   0.001
  0.002   0.003  -0.338   0.004   0.000
  0.009   0.018   0.004  -0.320   0.001
  0.000   0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.071  -0.365  -0.020
 -0.410   0.058   0.010   0.052   0.003
 -0.071   0.010   0.002   0.009   0.000
 -0.365   0.052   0.009   0.046   0.003
 -0.020   0.003   0.000   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1390: real time      0.1391
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1121
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1234: real time      0.1235
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67590    -2.02382    15.74521     0.19902     3.60056     1.01628
  Hartree     8.40147     8.47794    10.56182     0.02292     0.41466     0.11704
  E(xc)      -5.97783    -5.97037    -5.76718     0.00229     0.04138     0.01168
  Local     -15.56335   -16.02448   -28.58946    -0.13991    -2.53133    -0.71448
  n-local    -5.35951    -5.39168    -6.26692    -0.00984    -0.17826    -0.05032
  augment     0.27763     0.27526     0.20960    -0.00074    -0.01338    -0.00377
  Kinetic    20.86060    20.61989    14.06059    -0.07381    -1.33554    -0.37696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02714    -0.02751    -0.03659    -0.00009    -0.00191    -0.00053
  in kB      -0.04348    -0.04407    -0.05862    -0.00014    -0.00306    -0.00085
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.030      -0.056       0.020      -0.018      -0.005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.111E+01 -.393E+01 -.201E+02   0.138E+01 0.490E+01 0.250E+02   -.274E+00 -.971E+00 -.496E+01   0.392E-05 0.792E-05 0.668E-04
   0.111E+01 0.393E+01 0.201E+02   -.138E+01 -.490E+01 -.250E+02   0.274E+00 0.971E+00 0.496E+01   0.304E-05 0.857E-05 0.287E-04
 -----------------------------------------------------------------------------------------------
   -.768E-05 -.227E-04 -.129E-03   0.000E+00 0.000E+00 0.000E+00   -.967E-06 -.179E-05 -.130E-04   0.696E-05 0.165E-04 0.955E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02031      5.07196      5.36747        -0.000215     -0.000616     -0.003126
      4.97969      4.92804      4.63253         0.000213      0.000608      0.003079
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000008     -0.000047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243054 eV

  energy  without entropy=       -6.77243054  energy(sigma->0) =       -6.77243054
 d Force = 0.6963648E-07[-0.758E-06, 0.898E-06]  d Energy = 0.9509472E-06-0.881E-06
 d Force = 0.5164361E-05[ 0.423E-02,-0.422E-02]  d Ewald  = 0.5165340E-05-0.979E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1555


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.025818
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.61 K)
  nose potential ES     =        -0.001582
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748144 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0735: real time      0.0735
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      2.1893: real time      2.1916


--------------------------------------- Ionic step      161  -------------------------------------------




--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1216: real time      0.1216
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4443: real time      0.4445

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7187800E-05  (-0.4761720E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.55897E-04    rms(broyden)= 0.55855E-04
  rms(prec ) = 0.96629E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549335
  -Hartree energ DENC   =       -27.44085104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251129
  PAW double counting   =        23.35002429      -23.40141174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61187593
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242335 eV

  energy without entropy =       -6.77242335  energy(sigma->0) =       -6.77242335


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0566
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1219: real time      0.1219
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4095: real time      0.4096

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1372333E-05  (-0.1411447E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.32127E-04    rms(broyden)= 0.32123E-04
  rms(prec ) = 0.71492E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1565
  2.1565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549335
  -Hartree energ DENC   =       -27.44097752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252658
  PAW double counting   =        23.35045589      -23.40184465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61176481
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242473 eV

  energy without entropy =       -6.77242473  energy(sigma->0) =       -6.77242473


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1283: real time      0.1283
    MIXING:  cpu time      0.1209: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4221: real time      0.4222

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2852191E-05  (-0.3009610E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.13647E-04    rms(broyden)= 0.13644E-04
  rms(prec ) = 0.45897E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5628
  1.3741  1.7514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549335
  -Hartree energ DENC   =       -27.44119199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255135
  PAW double counting   =        23.35107751      -23.40246825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157597
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242758 eV

  energy without entropy =       -6.77242758  energy(sigma->0) =       -6.77242758


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1267: real time      0.1267
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4185: real time      0.4187

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2913286E-05  (-0.3757403E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.10109E-04    rms(broyden)= 0.10109E-04
  rms(prec ) = 0.26839E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3911
  4.1949  1.0739  1.9045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549335
  -Hartree energ DENC   =       -27.44117395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254224
  PAW double counting   =        23.35084507      -23.40223520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158842
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243049 eV

  energy without entropy =       -6.77243049  energy(sigma->0) =       -6.77243049


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1260: real time      0.1260
    MIXING:  cpu time      0.1246: real time      0.1247
    --------------------------------------------
      LOOP:  cpu time      0.4233: real time      0.4235

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2148617E-05  (-0.6970719E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.44429E-05    rms(broyden)= 0.44429E-05
  rms(prec ) = 0.62832E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9448
  6.5163  1.0157  2.1235  2.1235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549335
  -Hartree energ DENC   =       -27.44126180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254870
  PAW double counting   =        23.35098202      -23.40237264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150870
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243264 eV

  energy without entropy =       -6.77243264  energy(sigma->0) =       -6.77243264


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0497: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1723: real time      0.1724

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8868106E-07  (-0.1413163E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549335
  -Hartree energ DENC   =       -27.44124749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254645
  PAW double counting   =        23.35092951      -23.40231992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152106
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243273 eV

  energy without entropy =       -6.77243273  energy(sigma->0) =       -6.77243273


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3745     alpha+bet : -0.0552

 val. band max:      -10.3057605295   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1630101503   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1427503792
 Fermi energy:       -10.2277065370

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1630      0.00000
      3       0.3814      0.00000
      4       0.9543      0.00000
      5       0.9585      0.00000
      6       1.3476      0.00000
      7       1.3906      0.00000
      8       1.3955      0.00000
      9       1.9148      0.00000
     10       2.2857      0.00000
     11       2.2926      0.00000
     12       2.7137      0.00000
     13       2.7172      0.00000
     14       2.7521      0.00000
     15       2.8470      0.00000
     16       2.8865      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.002   0.009   0.001
 -4.036  -6.870   0.004   0.018   0.001
  0.002   0.004  -0.338   0.004   0.000
  0.009   0.018   0.004  -0.320   0.001
  0.001   0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.079  -0.363  -0.022
 -0.410   0.058   0.011   0.051   0.003
 -0.079   0.011   0.002   0.010   0.001
 -0.363   0.051   0.010   0.045   0.003
 -0.022   0.003   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1522: real time      0.1522
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0169: real time      0.0169
    MIXING:  cpu time      0.1343: real time      0.1344
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.66397    -1.86935    15.57882     0.24173     3.95578     1.11342
  Hartree     8.40287     8.49606    10.54230     0.02784     0.45557     0.12823
  E(xc)      -5.97769    -5.96861    -5.76908     0.00278     0.04546     0.01279
  Local     -15.57178   -16.13371   -28.47179    -0.16994    -2.78106    -0.78278
  n-local    -5.36009    -5.39928    -6.25872    -0.01195    -0.19584    -0.05513
  augment     0.27759     0.27466     0.21022    -0.00090    -0.01471    -0.00414
  Kinetic    20.85619    20.56284    14.12203    -0.08965    -1.46729    -0.41299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02714    -0.02764    -0.03646    -0.00010    -0.00210    -0.00059
  in kB      -0.04349    -0.04429    -0.05842    -0.00016    -0.00336    -0.00095
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.030      -0.055       0.020      -0.020      -0.005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.122E+01 -.434E+01 -.200E+02   0.152E+01 0.541E+01 0.249E+02   -.302E+00 -.107E+01 -.493E+01   -.868E-06 -.300E-05 -.198E-04
   0.122E+01 0.434E+01 0.200E+02   -.152E+01 -.541E+01 -.249E+02   0.302E+00 0.107E+01 0.493E+01   -.791E-06 -.302E-05 -.129E-04
 -----------------------------------------------------------------------------------------------
   0.213E-05 0.809E-05 0.394E-04   0.000E+00 0.000E+00 0.000E+00   0.218E-06 0.839E-06 0.428E-05   -.166E-05 -.602E-05 -.327E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02235      5.07942      5.36581        -0.000240     -0.000684     -0.003027
      4.97765      4.92058      4.63419         0.000241      0.000687      0.003038
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003      0.000011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243273 eV

  energy  without entropy=       -6.77243273  energy(sigma->0) =       -6.77243273
 d Force =-0.4290020E-06[-0.115E-05, 0.293E-06]  d Energy = 0.2187701E-05-0.262E-05
 d Force = 0.5631436E-05[ 0.427E-02,-0.426E-02]  d Ewald  = 0.5622636E-05 0.880E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1833: real time      0.1833


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772433  see above
  kinetic energy EKIN   =         0.026025
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.01 K)
  nose potential ES     =        -0.001789
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748147 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0752: real time      0.0752
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      3.0908: real time      3.0929


--------------------------------------- Ionic step      162  -------------------------------------------




--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1249: real time      0.1249
    MIXING:  cpu time      0.1211: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4382: real time      0.4384

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2101748E-05  (-0.1629310E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.32069E-04    rms(broyden)= 0.31976E-04
  rms(prec ) = 0.44461E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548728
  -Hartree energ DENC   =       -27.44142339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256819
  PAW double counting   =        23.35365401      -23.40504598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61135708
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243054 eV

  energy without entropy =       -6.77243054  energy(sigma->0) =       -6.77243054


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2543780E-06  (-0.5357855E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548728
  -Hartree energ DENC   =       -27.44136730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256058
  PAW double counting   =        23.35341332      -23.40480457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140653
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243079 eV

  energy without entropy =       -6.77243079  energy(sigma->0) =       -6.77243079


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3767     alpha+bet : -0.0552

 val. band max:      -10.3057032630   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1660735225   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1396297406
 Fermi energy:       -10.2277359149

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1661      0.00000
      3       0.3792      0.00000
      4       0.9528      0.00000
      5       0.9615      0.00000
      6       1.3512      0.00000
      7       1.3812      0.00000
      8       1.3924      0.00000
      9       1.9226      0.00000
     10       2.2722      0.00000
     11       2.2855      0.00000
     12       2.7096      0.00000
     13       2.7182      0.00000
     14       2.7551      0.00000
     15       2.8500      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
 -2.342  -4.036   0.002   0.009   0.001
 -4.036  -6.870   0.004   0.018   0.001
  0.002   0.004  -0.338   0.004   0.000
  0.009   0.018   0.004  -0.320   0.001
  0.001   0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.086  -0.361  -0.024
 -0.410   0.058   0.012   0.051   0.003
 -0.086   0.012   0.003   0.011   0.001
 -0.361   0.051   0.011   0.045   0.003
 -0.024   0.003   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1498: real time      0.1498
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1113: real time      0.1113
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1340: real time      0.1340
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65092    -1.69981    15.39622     0.28854     4.30533     1.20898
  Hartree     8.40438     8.51592    10.52087     0.03323     0.49582     0.13923
  E(xc)      -5.97756    -5.96669    -5.77118     0.00331     0.04947     0.01389
  Local     -15.58099   -16.25359   -28.34263    -0.20285    -3.02679    -0.84996
  n-local    -5.36072    -5.40763    -6.24971    -0.01427    -0.21314    -0.05986
  augment     0.27754     0.27402     0.21090    -0.00107    -0.01601    -0.00450
  Kinetic    20.85133    20.50023    14.18938    -0.10701    -1.59693    -0.44843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02720    -0.02780    -0.03641    -0.00011    -0.00226    -0.00064
  in kB      -0.04358    -0.04454    -0.05833    -0.00018    -0.00362    -0.00103
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.054       0.020      -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
 -----------------------------------------------------------------------------------------------
   -.133E+01 -.475E+01 -.199E+02   0.166E+01 0.592E+01 0.248E+02   -.329E+00 -.117E+01 -.491E+01   -.173E-05 -.977E-05 -.877E-04
   0.133E+01 0.475E+01 0.199E+02   -.166E+01 -.592E+01 -.248E+02   0.329E+00 0.117E+01 0.491E+01   0.151E-06 -.174E-05 -.414E-04
 -----------------------------------------------------------------------------------------------
   0.606E-05 0.272E-04 0.165E-03   0.000E+00 0.000E+00 0.000E+00   0.681E-07 0.143E-05 0.166E-04   -.158E-05 -.115E-04 -.129E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02439      5.08687      5.36398        -0.000259     -0.000700     -0.002907
      4.97561      4.91313      4.63602         0.000264      0.000717      0.002959
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000017      0.000052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243079 eV

  energy  without entropy=       -6.77243079  energy(sigma->0) =       -6.77243079
 d Force =-0.5017809E-06[-0.894E-06,-0.110E-06]  d Energy =-0.1936051E-05 0.143E-05
 d Force = 0.6065661E-05[ 0.430E-02,-0.429E-02]  d Ewald  = 0.6066823E-05-0.116E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1695: real time      0.1696


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.026231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.40 K)
  nose potential ES     =        -0.001993
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0808: real time      0.0808
    FEWALD:  cpu time      0.0014: real time      0.0015
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3903: real time      1.3920


--------------------------------------- Ionic step      163  -------------------------------------------




--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0809
    SETDIJ:  cpu time      0.0718: real time      0.0718
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1270: real time      0.1270
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4525: real time      0.4527

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2301954E-05  (-0.2210552E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.17409E-04    rms(broyden)= 0.17170E-04
  rms(prec ) = 0.46647E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548081
  -Hartree energ DENC   =       -27.44127369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254473
  PAW double counting   =        23.35426510      -23.40565463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147697
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242824 eV

  energy without entropy =       -6.77242824  energy(sigma->0) =       -6.77242824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1662: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5741546E-06  (-0.4708795E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548081
  -Hartree energ DENC   =       -27.44127054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254479
  PAW double counting   =        23.35433567      -23.40572540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148056
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242881 eV

  energy without entropy =       -6.77242881  energy(sigma->0) =       -6.77242881


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3826     alpha+bet : -0.0552

 val. band max:      -10.3057402800   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720317420   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1337085380
 Fermi energy:       -10.2278163072

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1720      0.00000
      3       0.3776      0.00000
      4       0.9508      0.00000
      5       0.9598      0.00000
      6       1.3435      0.00000
      7       1.3711      0.00000
      8       1.3893      0.00000
      9       1.9204      0.00000
     10       2.2620      0.00000
     11       2.2783      0.00000
     12       2.7074      0.00000
     13       2.7160      0.00000
     14       2.7508      0.00000
     15       2.8388      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
 -2.342  -4.036   0.002   0.009   0.001
 -4.036  -6.870   0.005   0.017   0.001
  0.002   0.005  -0.338   0.005   0.000
  0.009   0.017   0.005  -0.320   0.001
  0.001   0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.094  -0.359  -0.026
 -0.410   0.058   0.013   0.051   0.004
 -0.094   0.013   0.003   0.012   0.001
 -0.359   0.051   0.012   0.045   0.003
 -0.026   0.004   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1431: real time      0.1431
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1112: real time      0.1113
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1239: real time      0.1240
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.63676    -1.51532    15.19756     0.33942     4.64847     1.30275
  Hartree     8.40606     8.53757    10.49759     0.03909     0.53534     0.15003
  E(xc)      -5.97738    -5.96456    -5.77344     0.00390     0.05341     0.01497
  Local     -15.59101   -16.38405   -28.20218    -0.23862    -3.26804    -0.91588
  n-local    -5.36142    -5.41673    -6.23993    -0.01679    -0.23013    -0.06450
  augment     0.27748     0.27333     0.21162    -0.00126    -0.01727    -0.00485
  Kinetic    20.84614    20.43217    14.26273    -0.12588    -1.72422    -0.48322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02715    -0.02784    -0.03629    -0.00014    -0.00244    -0.00069
  in kB      -0.04350    -0.04461    -0.05815    -0.00022    -0.00391    -0.00111
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.029      -0.053       0.020      -0.024      -0.007

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.144E+01 -.516E+01 -.198E+02   0.180E+01 0.643E+01 0.247E+02   -.357E+00 -.127E+01 -.488E+01   0.475E-05 0.111E-04 0.590E-04
   0.144E+01 0.516E+01 0.198E+02   -.180E+01 -.643E+01 -.247E+02   0.357E+00 0.127E+01 0.488E+01   0.264E-05 0.826E-05 0.173E-04
 -----------------------------------------------------------------------------------------------
   -.878E-05 -.257E-04 -.101E-03   0.000E+00 0.000E+00 0.000E+00   -.115E-05 -.290E-05 -.109E-04   0.739E-05 0.194E-04 0.764E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02643      5.09431      5.36198        -0.000275     -0.000718     -0.002932
      4.97357      4.90569      4.63802         0.000272      0.000708      0.002897
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000009     -0.000035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242881 eV

  energy  without entropy=       -6.77242881  energy(sigma->0) =       -6.77242881
 d Force = 0.2834641E-07[-0.702E-07, 0.127E-06]  d Energy =-0.1982177E-05 0.201E-05
 d Force = 0.6463065E-05[ 0.434E-02,-0.432E-02]  d Ewald  = 0.6464309E-05-0.124E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1563: real time      0.1563


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772429  see above
  kinetic energy EKIN   =         0.026432
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.73 K)
  nose potential ES     =        -0.002191
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748143 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0762: real time      0.0763
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3724: real time      1.3742


--------------------------------------- Ionic step      164  -------------------------------------------




--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1299: real time      0.1300
    MIXING:  cpu time      0.1237: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4470: real time      0.4471

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3603078E-05  (-0.3589533E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.46633E-04    rms(broyden)= 0.46557E-04
  rms(prec ) = 0.60177E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547398
  -Hartree energ DENC   =       -27.44139521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256849
  PAW double counting   =        23.35558823      -23.40697974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137402
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243184 eV

  energy without entropy =       -6.77243184  energy(sigma->0) =       -6.77243184


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1648: real time      0.1648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2005607E-06  (-0.8314665E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547398
  -Hartree energ DENC   =       -27.44133368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255938
  PAW double counting   =        23.35534607      -23.40673698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142725
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243204 eV

  energy without entropy =       -6.77243204  energy(sigma->0) =       -6.77243204


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5941
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3802     alpha+bet : -0.0552

 val. band max:      -10.3057136249   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1683877841   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1373258408
 Fermi energy:       -10.2277847028

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1684      0.00000
      3       0.3814      0.00000
      4       0.9506      0.00000
      5       0.9567      0.00000
      6       1.3595      0.00000
      7       1.3665      0.00000
      8       1.3870      0.00000
      9       1.9260      0.00000
     10       2.2599      0.00000
     11       2.2830      0.00000
     12       2.7115      0.00000
     13       2.7219      0.00000
     14       2.7433      0.00000
     15       2.8442      0.00000
     16       2.8654      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.002   0.009   0.001
 -4.036  -6.870   0.005   0.017   0.001
  0.002   0.005  -0.337   0.005   0.000
  0.009   0.017   0.005  -0.320   0.001
  0.001   0.001   0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.101  -0.357  -0.028
 -0.410   0.058   0.014   0.050   0.004
 -0.101   0.014   0.004   0.012   0.001
 -0.357   0.050   0.012   0.044   0.003
 -0.028   0.004   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1470: real time      0.1471
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1135: real time      0.1135
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1240: real time      0.1240
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.62149    -1.31610    14.98306     0.39431     4.98445     1.39453
  Hartree     8.40784     8.56093    10.47242     0.04542     0.57404     0.16060
  E(xc)      -5.97722    -5.96230    -5.77591     0.00453     0.05728     0.01603
  Local     -15.60180   -16.52493   -28.05047    -0.27722    -3.50425    -0.98040
  n-local    -5.36216    -5.42654    -6.22934    -0.01950    -0.24676    -0.06904
  augment     0.27742     0.27260     0.21240    -0.00146    -0.01851    -0.00519
  Kinetic    20.84047    20.35857    14.34192    -0.14625    -1.84885    -0.51726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02721    -0.02801    -0.03618    -0.00017    -0.00260    -0.00074
  in kB      -0.04359    -0.04488    -0.05797    -0.00028    -0.00417    -0.00118
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.028      -0.052       0.020      -0.026      -0.007

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.156E+01 -.556E+01 -.197E+02   0.194E+01 0.693E+01 0.245E+02   -.384E+00 -.137E+01 -.485E+01   -.103E-04 -.424E-04 -.141E-03
   0.156E+01 0.556E+01 0.197E+02   -.194E+01 -.693E+01 -.245E+02   0.384E+00 0.137E+01 0.485E+01   -.369E-05 -.158E-04 -.933E-04
 -----------------------------------------------------------------------------------------------
   0.204E-04 0.860E-04 0.320E-03   0.000E+00 0.000E+00 0.000E+00   0.993E-06 0.808E-05 0.342E-04   -.140E-04 -.582E-04 -.234E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02846      5.10174      5.35981        -0.000274     -0.000687     -0.002808
      4.97154      4.89826      4.64019         0.000282      0.000723      0.002929
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000036      0.000120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243204 eV

  energy  without entropy=       -6.77243204  energy(sigma->0) =       -6.77243204
 d Force = 0.9032346E-06[ 0.851E-06, 0.956E-06]  d Energy = 0.3229484E-05-0.233E-05
 d Force = 0.6819252E-05[ 0.437E-02,-0.435E-02]  d Ewald  = 0.6830338E-05-0.111E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1551: real time      0.1551


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772432  see above
  kinetic energy EKIN   =         0.026626
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.98 K)
  nose potential ES     =        -0.002379
  nose kinetic   EPS    =         0.000039
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0803: real time      0.0803
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3725: real time      1.3740


--------------------------------------- Ionic step      165  -------------------------------------------




--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0498: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1280: real time      0.1281
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4437: real time      0.4440

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1349936E-05  (-0.4675265E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.54983E-04    rms(broyden)= 0.54919E-04
  rms(prec ) = 0.71183E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546692
  -Hartree energ DENC   =       -27.44103403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252239
  PAW double counting   =        23.35410916      -23.40549783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61168622
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243319 eV

  energy without entropy =       -6.77243319  energy(sigma->0) =       -6.77243319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1650: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3071988E-06  (-0.1859117E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546692
  -Hartree energ DENC   =       -27.44110578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253209
  PAW double counting   =        23.35434414      -23.40573348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61162382
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243350 eV

  energy without entropy =       -6.77243350  energy(sigma->0) =       -6.77243350


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5945
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3867     alpha+bet : -0.0552

 val. band max:      -10.3058119097   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723528375   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1334590722
 Fermi energy:       -10.2278699739

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1724      0.00000
      3       0.3836      0.00000
      4       0.9472      0.00000
      5       0.9555      0.00000
      6       1.3441      0.00000
      7       1.3689      0.00000
      8       1.3784      0.00000
      9       1.9039      0.00000
     10       2.2584      0.00000
     11       2.2742      0.00000
     12       2.7069      0.00000
     13       2.7206      0.00000
     14       2.7409      0.00000
     15       2.8398      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
 -2.342  -4.036   0.003   0.009   0.001
 -4.036  -6.870   0.005   0.017   0.001
  0.003   0.005  -0.337   0.006   0.000
  0.009   0.017   0.006  -0.321   0.002
  0.001   0.001   0.000   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.108  -0.355  -0.030
 -0.410   0.058   0.015   0.050   0.004
 -0.108   0.015   0.004   0.013   0.001
 -0.355   0.050   0.013   0.043   0.004
 -0.030   0.004   0.001   0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1507: real time      0.1507
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1315: real time      0.1316
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.60515    -1.10237    14.75299     0.45314     5.31250     1.48409
  Hartree     8.40978     8.58603    10.44547     0.05219     0.61182     0.17092
  E(xc)      -5.97700    -5.95982    -5.77850     0.00521     0.06104     0.01705
  Local     -15.61338   -16.67609   -27.88783    -0.31857    -3.73488    -1.04337
  n-local    -5.36298    -5.43708    -6.21803    -0.02241    -0.26300    -0.07347
  augment     0.27736     0.27184     0.21323    -0.00168    -0.01973    -0.00552
  Kinetic    20.83452    20.27975    14.42692    -0.16807    -1.97052    -0.55048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02709    -0.02800    -0.03601    -0.00020    -0.00277    -0.00078
  in kB      -0.04341    -0.04487    -0.05769    -0.00032    -0.00443    -0.00125
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.028      -0.050       0.020      -0.027      -0.008

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.167E+01 -.597E+01 -.195E+02   0.208E+01 0.744E+01 0.244E+02   -.411E+00 -.147E+01 -.482E+01   0.121E-04 0.454E-04 0.163E-03
   0.167E+01 0.597E+01 0.195E+02   -.208E+01 -.744E+01 -.244E+02   0.411E+00 0.147E+01 0.482E+01   0.785E-05 0.293E-04 0.124E-03
 -----------------------------------------------------------------------------------------------
   -.291E-04 -.100E-03 -.383E-03   0.000E+00 0.000E+00 0.000E+00   -.274E-05 -.823E-05 -.420E-04   0.199E-04 0.747E-04 0.287E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03049      5.10914      5.35747        -0.000287     -0.000736     -0.003009
      4.96951      4.89086      4.64253         0.000275      0.000703      0.002871
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000033     -0.000138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243350 eV

  energy  without entropy=       -6.77243350  energy(sigma->0) =       -6.77243350
 d Force = 0.1928766E-05[ 0.199E-05, 0.187E-05]  d Energy = 0.1456574E-05 0.472E-06
 d Force = 0.7066822E-05[ 0.440E-02,-0.439E-02]  d Ewald  = 0.7068181E-05-0.136E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1576: real time      0.1577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772433  see above
  kinetic energy EKIN   =         0.026809
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.11 K)
  nose potential ES     =        -0.002554
  nose kinetic   EPS    =         0.000033
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0800: real time      0.0800
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3827: real time      1.3843


--------------------------------------- Ionic step      166  -------------------------------------------




--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0774
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1314: real time      0.1314
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4462: real time      0.4463

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9648101E-07  (-0.4588088E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.47339E-04    rms(broyden)= 0.47237E-04
  rms(prec ) = 0.69938E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545952
  -Hartree energ DENC   =       -27.44120819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255446
  PAW double counting   =        23.35367173      -23.40506268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153436
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243309 eV

  energy without entropy =       -6.77243309  energy(sigma->0) =       -6.77243309


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1654: real time      0.1655

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6548455E-06  (-0.3136581E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545952
  -Hartree energ DENC   =       -27.44117144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254756
  PAW double counting   =        23.35356272      -23.40495320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156535
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243375 eV

  energy without entropy =       -6.77243375  energy(sigma->0) =       -6.77243375


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3934     alpha+bet : -0.0552

 val. band max:      -10.3057826728   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1782906133   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1274920596
 Fermi energy:       -10.2278461271

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1783      0.00000
      3       0.3833      0.00000
      4       0.9500      0.00000
      5       0.9522      0.00000
      6       1.3250      0.00000
      7       1.3690      0.00000
      8       1.3736      0.00000
      9       1.8810      0.00000
     10       2.2563      0.00000
     11       2.2725      0.00000
     12       2.7059      0.00000
     13       2.7141      0.00000
     14       2.7406      0.00000
     15       2.8201      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
 -2.342  -4.036   0.003   0.009   0.001
 -4.036  -6.870   0.006   0.017   0.002
  0.003   0.006  -0.337   0.006   0.001
  0.009   0.017   0.006  -0.321   0.002
  0.001   0.002   0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.116  -0.352  -0.032
 -0.410   0.058   0.016   0.050   0.005
 -0.116   0.016   0.005   0.014   0.001
 -0.352   0.050   0.014   0.043   0.004
 -0.032   0.005   0.001   0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1506: real time      0.1506
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1130: real time      0.1131
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1221: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.58774    -0.87446    14.50766     0.51582     5.63184     1.57123
  Hartree     8.41182     8.61275    10.41668     0.05941     0.64859     0.18095
  E(xc)      -5.97682    -5.95723    -5.78133     0.00593     0.06471     0.01805
  Local     -15.62568   -16.83725   -27.71433    -0.36264    -3.95938    -1.10463
  n-local    -5.36383    -5.44831    -6.20593    -0.02552    -0.27880    -0.07779
  augment     0.27731     0.27103     0.21412    -0.00191    -0.02092    -0.00584
  Kinetic    20.82806    20.19557    14.51747    -0.19131    -2.08896    -0.58280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02715    -0.02816    -0.03591    -0.00022    -0.00291    -0.00082
  in kB      -0.04349    -0.04511    -0.05754    -0.00036    -0.00466    -0.00131
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.027      -0.049       0.019      -0.029      -0.008

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.178E+01 -.637E+01 -.194E+02   0.222E+01 0.794E+01 0.242E+02   -.439E+00 -.157E+01 -.479E+01   -.112E-04 -.326E-04 -.141E-03
   0.178E+01 0.637E+01 0.194E+02   -.222E+01 -.794E+01 -.242E+02   0.439E+00 0.157E+01 0.479E+01   -.124E-04 -.425E-04 -.110E-03
 -----------------------------------------------------------------------------------------------
   0.319E-04 0.103E-03 0.333E-03   0.000E+00 0.000E+00 0.000E+00   0.370E-05 0.952E-05 0.362E-04   -.236E-04 -.751E-04 -.252E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03251      5.11652      5.35495        -0.000274     -0.000769     -0.002857
      4.96749      4.88348      4.64505         0.000286      0.000806      0.002975
 -----------------------------------------------------------------------------------
    total drift:                                0.000012      0.000037      0.000118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243375 eV

  energy  without entropy=       -6.77243375  energy(sigma->0) =       -6.77243375
 d Force = 0.2483550E-05[ 0.193E-05, 0.304E-05]  d Energy = 0.2511657E-06 0.223E-05
 d Force = 0.7393692E-05[ 0.443E-02,-0.441E-02]  d Ewald  = 0.7395126E-05-0.143E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1571


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772434  see above
  kinetic energy EKIN   =         0.026978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.06 K)
  nose potential ES     =        -0.002714
  nose kinetic   EPS    =         0.000027
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748143 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0805: real time      0.0806
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3759: real time      1.3775


--------------------------------------- Ionic step      167  -------------------------------------------




--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1338: real time      0.1339
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4486: real time      0.4488

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2336344E-05  (-0.4200737E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.45613E-04    rms(broyden)= 0.45521E-04
  rms(prec ) = 0.67156E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545191
  -Hartree energ DENC   =       -27.44113368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254209
  PAW double counting   =        23.35172418      -23.40311392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159244
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243543 eV

  energy without entropy =       -6.77243543  energy(sigma->0) =       -6.77243543


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6321018E-06  (-0.2108926E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545191
  -Hartree energ DENC   =       -27.44117779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254713
  PAW double counting   =        23.35179364      -23.40318364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155374
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243606 eV

  energy without entropy =       -6.77243606  energy(sigma->0) =       -6.77243606


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3918     alpha+bet : -0.0552

 val. band max:      -10.3057768681   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1770282926   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1287485755
 Fermi energy:       -10.2278065488

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1770      0.00000
      3       0.3815      0.00000
      4       0.9496      0.00000
      5       0.9568      0.00000
      6       1.3223      0.00000
      7       1.3743      0.00000
      8       1.3769      0.00000
      9       1.8777      0.00000
     10       2.2608      0.00000
     11       2.2775      0.00000
     12       2.7031      0.00000
     13       2.7110      0.00000
     14       2.7485      0.00000
     15       2.8174      0.00000
     16       2.8723      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.003   0.008   0.001
 -4.036  -6.870   0.006   0.017   0.002
  0.003   0.006  -0.337   0.006   0.001
  0.008   0.017   0.006  -0.321   0.002
  0.001   0.002   0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.123  -0.350  -0.034
 -0.410   0.058   0.017   0.049   0.005
 -0.123   0.017   0.005   0.015   0.001
 -0.350   0.049   0.015   0.042   0.004
 -0.034   0.005   0.001   0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1495: real time      0.1495
    FORLOC:  cpu time      0.0094: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1123: real time      0.1124
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1237: real time      0.1237
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.56931    -0.63272    14.24748     0.58226     5.94169     1.65574
  Hartree     8.41398     8.64110    10.38618     0.06706     0.68428     0.19069
  E(xc)      -5.97661    -5.95447    -5.78430     0.00669     0.06828     0.01903
  Local     -15.63871   -17.00819   -27.53036    -0.40935    -4.17721    -1.16405
  n-local    -5.36474    -5.46022    -6.19311    -0.02880    -0.29414    -0.08197
  augment     0.27724     0.27014     0.21506    -0.00216    -0.02208    -0.00615
  Kinetic    20.82127    20.10635    14.61351    -0.21595    -2.20390    -0.61415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02713    -0.02826    -0.03580    -0.00026    -0.00310    -0.00086
  in kB      -0.04347    -0.04527    -0.05735    -0.00041    -0.00496    -0.00138
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.026      -0.048       0.019      -0.031      -0.009

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.189E+01 -.677E+01 -.193E+02   0.235E+01 0.844E+01 0.240E+02   -.466E+00 -.167E+01 -.475E+01   0.107E-04 0.446E-04 0.116E-03
   0.189E+01 0.677E+01 0.193E+02   -.235E+01 -.844E+01 -.240E+02   0.466E+00 0.167E+01 0.475E+01   0.947E-05 0.331E-04 0.128E-03
 -----------------------------------------------------------------------------------------------
   -.283E-04 -.110E-03 -.325E-03   0.000E+00 0.000E+00 0.000E+00   -.228E-05 -.111E-04 -.359E-04   0.202E-04 0.777E-04 0.244E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03452      5.12387      5.35226        -0.000295     -0.000953     -0.002984
      4.96548      4.87613      4.64774         0.000284      0.000910      0.002867
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000043     -0.000117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243606 eV

  energy  without entropy=       -6.77243606  energy(sigma->0) =       -6.77243606
 d Force = 0.1926781E-05[ 0.869E-06, 0.298E-05]  d Energy = 0.2313601E-05-0.387E-06
 d Force = 0.7605485E-05[ 0.446E-02,-0.444E-02]  d Ewald  = 0.7606960E-05-0.147E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1574: real time      0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772436  see above
  kinetic energy EKIN   =         0.027127
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.79 K)
  nose potential ES     =        -0.002854
  nose kinetic   EPS    =         0.000020
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748143 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
    WAVPRE:  cpu time      0.0772: real time      0.0773
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3759: real time      1.3774


--------------------------------------- Ionic step      168  -------------------------------------------




--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0771
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1281: real time      0.1281
    MIXING:  cpu time      0.1227: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4448: real time      0.4450

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3915063E-05  (-0.3642245E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.45038E-04    rms(broyden)= 0.44945E-04
  rms(prec ) = 0.58011E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544414
  -Hartree energ DENC   =       -27.44127253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255205
  PAW double counting   =        23.34977358      -23.40116381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145921
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243934 eV

  energy without entropy =       -6.77243934  energy(sigma->0) =       -6.77243934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1807: real time      0.1808

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1717871E-06  (-0.2318636E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544414
  -Hartree energ DENC   =       -27.44123234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254601
  PAW double counting   =        23.34970643      -23.40109645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149374
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243952 eV

  energy without entropy =       -6.77243952  energy(sigma->0) =       -6.77243952


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3798     alpha+bet : -0.0552

 val. band max:      -10.3057468705   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1672852778   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1384615928
 Fermi energy:       -10.2276893287

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1673      0.00000
      3       0.3793      0.00000
      4       0.9513      0.00000
      5       0.9636      0.00000
      6       1.3319      0.00000
      7       1.3900      0.00000
      8       1.3944      0.00000
      9       1.8985      0.00000
     10       2.2783      0.00000
     11       2.2903      0.00000
     12       2.7032      0.00000
     13       2.7139      0.00000
     14       2.7587      0.00000
     15       2.8301      0.00000
     16       2.8871      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.003   0.008   0.001
 -4.036  -6.870   0.006   0.017   0.002
  0.003   0.006  -0.336   0.006   0.001
  0.008   0.017   0.006  -0.322   0.002
  0.001   0.002   0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.130  -0.347  -0.036
 -0.410   0.058   0.018   0.049   0.005
 -0.130   0.018   0.006   0.016   0.002
 -0.347   0.049   0.016   0.041   0.004
 -0.036   0.005   0.002   0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1446: real time      0.1447
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -2.54988    -0.37760    13.97293     0.65233     6.24124     1.73741
  Hartree     8.41625     8.67100    10.35397     0.07513     0.71878     0.20009
  E(xc)      -5.97639    -5.95155    -5.78744     0.00750     0.07172     0.01996
  Local     -15.65244   -17.18858   -27.33619    -0.45861    -4.38781    -1.22146
  n-local    -5.36569    -5.47278    -6.17958    -0.03227    -0.30896    -0.08601
  augment     0.27717     0.26919     0.21606    -0.00243    -0.02321    -0.00645
  Kinetic    20.81406    20.01216    14.71482    -0.24194    -2.31502    -0.64444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02717    -0.02842    -0.03569    -0.00030    -0.00325    -0.00090
  in kB      -0.04354    -0.04553    -0.05719    -0.00047    -0.00521    -0.00144
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.025      -0.046       0.019      -0.033      -0.009

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.200E+01 -.717E+01 -.191E+02   0.249E+01 0.894E+01 0.238E+02   -.493E+00 -.177E+01 -.471E+01   -.113E-04 -.399E-04 -.121E-03
   0.200E+01 0.717E+01 0.191E+02   -.249E+01 -.894E+01 -.238E+02   0.493E+00 0.177E+01 0.471E+01   -.102E-04 -.387E-04 -.117E-03
 -----------------------------------------------------------------------------------------------
   0.326E-04 0.116E-03 0.320E-03   0.000E+00 0.000E+00 0.000E+00   0.367E-05 0.123E-04 0.344E-04   -.216E-04 -.785E-04 -.239E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03652      5.13118      5.34940        -0.000286     -0.001048     -0.002829
      4.96348      4.86882      4.65060         0.000301      0.001098      0.002944
 -----------------------------------------------------------------------------------
    total drift:                                0.000015      0.000050      0.000115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243952 eV

  energy  without entropy=       -6.77243952  energy(sigma->0) =       -6.77243952
 d Force = 0.7983055E-06[-0.352E-06, 0.195E-05]  d Energy = 0.3454748E-05-0.266E-05
 d Force = 0.7762420E-05[ 0.448E-02,-0.446E-02]  d Ewald  = 0.7773746E-05-0.113E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1571


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772440  see above
  kinetic energy EKIN   =         0.027254
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.26 K)
  nose potential ES     =        -0.002974
  nose kinetic   EPS    =         0.000014
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
    WAVPRE:  cpu time      0.0797: real time      0.0797
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3849: real time      1.3865


--------------------------------------- Ionic step      169  -------------------------------------------




--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1273: real time      0.1273
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4417: real time      0.4418

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1896732E-05  (-0.3896313E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.38733E-04    rms(broyden)= 0.38624E-04
  rms(prec ) = 0.59108E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543628
  -Hartree energ DENC   =       -27.44127184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254525
  PAW double counting   =        23.34754314      -23.39893278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144392
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243745 eV

  energy without entropy =       -6.77243745  energy(sigma->0) =       -6.77243745


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0561
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0580: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1806: real time      0.1808

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3984190E-06  (-0.8585456E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543628
  -Hartree energ DENC   =       -27.44135183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255773
  PAW double counting   =        23.34768766      -23.39907783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137628
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243785 eV

  energy without entropy =       -6.77243785  energy(sigma->0) =       -6.77243785


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5941       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3804     alpha+bet : -0.0552

 val. band max:      -10.3056881385   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1696641006   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1360240379
 Fermi energy:       -10.2277509543

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1697      0.00000
      3       0.3780      0.00000
      4       0.9522      0.00000
      5       0.9604      0.00000
      6       1.3491      0.00000
      7       1.3715      0.00000
      8       1.3910      0.00000
      9       1.9220      0.00000
     10       2.2661      0.00000
     11       2.2813      0.00000
     12       2.7095      0.00000
     13       2.7173      0.00000
     14       2.7509      0.00000
     15       2.8425      0.00000
     16       2.8668      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.003   0.008   0.001
 -4.036  -6.870   0.007   0.017   0.002
  0.003   0.007  -0.336   0.007   0.001
  0.008   0.017   0.007  -0.322   0.002
  0.001   0.002   0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.137  -0.344  -0.038
 -0.410   0.058   0.019   0.049   0.005
 -0.137   0.019   0.007   0.016   0.002
 -0.344   0.049   0.016   0.041   0.005
 -0.038   0.005   0.002   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1473: real time      0.1474
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.52950    -0.10960    13.68453     0.72589     6.52974     1.81602
  Hartree     8.41863     8.70242    10.32014     0.08360     0.75200     0.20914
  E(xc)      -5.97617    -5.94850    -5.79075     0.00834     0.07503     0.02087
  Local     -15.66684   -17.37807   -27.13224    -0.51033    -4.59063    -1.27673
  n-local    -5.36668    -5.48597    -6.16536    -0.03591    -0.32324    -0.08990
  augment     0.27709     0.26816     0.21710    -0.00270    -0.02428    -0.00675
  Kinetic    20.80652    19.91323    14.82124    -0.26923    -2.42203    -0.67359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02721    -0.02860    -0.03560    -0.00034    -0.00340    -0.00094
  in kB      -0.04360    -0.04582    -0.05704    -0.00054    -0.00544    -0.00151
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.024      -0.045       0.019      -0.035      -0.009

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.210E+01 -.757E+01 -.189E+02   0.262E+01 0.943E+01 0.236E+02   -.519E+00 -.187E+01 -.467E+01   0.103E-04 0.311E-04 0.927E-04
   0.210E+01 0.757E+01 0.189E+02   -.262E+01 -.943E+01 -.236E+02   0.519E+00 0.187E+01 0.467E+01   0.138E-04 0.498E-04 0.103E-03
 -----------------------------------------------------------------------------------------------
   -.296E-04 -.105E-03 -.262E-03   0.000E+00 0.000E+00 0.000E+00   -.339E-05 -.113E-04 -.281E-04   0.241E-04 0.810E-04 0.195E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03850      5.13845      5.34637        -0.000293     -0.001197     -0.002918
      4.96150      4.86155      4.65363         0.000285      0.001161      0.002824
 -----------------------------------------------------------------------------------
    total drift:                               -0.000009     -0.000036     -0.000095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243785 eV

  energy  without entropy=       -6.77243785  energy(sigma->0) =       -6.77243785
 d Force =-0.7658389E-07[-0.886E-06, 0.733E-06]  d Energy =-0.1670100E-05 0.159E-05
 d Force = 0.7862540E-05[ 0.450E-02,-0.448E-02]  d Ewald  = 0.7864058E-05-0.152E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1553: real time      0.1553


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772438  see above
  kinetic energy EKIN   =         0.027356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.45 K)
  nose potential ES     =        -0.003071
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0016
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0795: real time      0.0796
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.3811: real time      1.3838


--------------------------------------- Ionic step      170  -------------------------------------------




--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1267: real time      0.1267
    MIXING:  cpu time      0.1216: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4480: real time      0.4481

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3225934E-05  (-0.5254670E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.23241E-04    rms(broyden)= 0.23067E-04
  rms(prec ) = 0.65520E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542836
  -Hartree energ DENC   =       -27.44141965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256564
  PAW double counting   =        23.34560146      -23.39699162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61130485
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243422 eV

  energy without entropy =       -6.77243422  energy(sigma->0) =       -6.77243422


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1651: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8892572E-06  (-0.1494304E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542836
  -Hartree energ DENC   =       -27.44130725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254982
  PAW double counting   =        23.34545651      -23.39684617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140281
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243511 eV

  energy without entropy =       -6.77243511  energy(sigma->0) =       -6.77243511


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5941
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3878     alpha+bet : -0.0552

 val. band max:      -10.3057014044   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1768082960   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1288931084
 Fermi energy:       -10.2278155941

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1768      0.00000
      3       0.3772      0.00000
      4       0.9495      0.00000
      5       0.9565      0.00000
      6       1.3419      0.00000
      7       1.3582      0.00000
      8       1.3858      0.00000
      9       1.9190      0.00000
     10       2.2510      0.00000
     11       2.2736      0.00000
     12       2.7057      0.00000
     13       2.7159      0.00000
     14       2.7433      0.00000
     15       2.8277      0.00000
     16       2.8581      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.003   0.008   0.001
 -4.036  -6.870   0.007   0.017   0.002
  0.003   0.007  -0.336   0.007   0.001
  0.008   0.017   0.007  -0.322   0.002
  0.001   0.002   0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.145  -0.341  -0.040
 -0.410   0.058   0.020   0.048   0.006
 -0.145   0.020   0.007   0.017   0.002
 -0.341   0.048   0.017   0.040   0.005
 -0.040   0.006   0.002   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1455: real time      0.1458
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1221: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.50820     0.17072    13.38290     0.80280     6.80644     1.89138
  Hartree     8.42112     8.73529    10.28476     0.09246     0.78386     0.21782
  E(xc)      -5.97592    -5.94529    -5.79419     0.00922     0.07821     0.02173
  Local     -15.68191   -17.57629   -26.91894    -0.56440    -4.78514    -1.32971
  n-local    -5.36773    -5.49978    -6.15050    -0.03972    -0.33693    -0.09363
  augment     0.27701     0.26709     0.21819    -0.00299    -0.02530    -0.00703
  Kinetic    20.79864    19.80975    14.93257    -0.29775    -2.52464    -0.70154
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02723    -0.02877    -0.03546    -0.00038    -0.00351    -0.00097
  in kB      -0.04363    -0.04610    -0.05681    -0.00061    -0.00562    -0.00156
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038       0.023      -0.043       0.018      -0.036      -0.010

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.221E+01 -.796E+01 -.188E+02   0.276E+01 0.993E+01 0.234E+02   -.546E+00 -.196E+01 -.463E+01   -.261E-05 -.244E-04 -.316E-04
   0.221E+01 0.796E+01 0.188E+02   -.276E+01 -.993E+01 -.234E+02   0.546E+00 0.196E+01 0.463E+01   -.287E-05 -.120E-04 -.613E-04
 -----------------------------------------------------------------------------------------------
   0.107E-04 0.453E-04 0.119E-03   0.000E+00 0.000E+00 0.000E+00   0.668E-06 0.444E-05 0.143E-04   -.547E-05 -.364E-04 -.929E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04047      5.14566      5.34318        -0.000277     -0.001191     -0.002829
      4.95953      4.85434      4.65682         0.000283      0.001204      0.002870
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000013      0.000041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243511 eV

  energy  without entropy=       -6.77243511  energy(sigma->0) =       -6.77243511
 d Force = 0.2672249E-07[-0.157E-06, 0.210E-06]  d Energy =-0.2735096E-05 0.276E-05
 d Force = 0.7904220E-05[ 0.451E-02,-0.450E-02]  d Ewald  = 0.7915536E-05-0.113E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1583: real time      0.1583


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772435  see above
  kinetic energy EKIN   =         0.027432
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.33 K)
  nose potential ES     =        -0.003143
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748142 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
    WAVPRE:  cpu time      0.0769: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3708: real time      1.3727


--------------------------------------- Ionic step      171  -------------------------------------------




--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1192: real time      0.1192
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4324: real time      0.4325

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2464473E-05  (-0.6077668E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.16084E-04    rms(broyden)= 0.15843E-04
  rms(prec ) = 0.50803E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542047
  -Hartree energ DENC   =       -27.44121158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253967
  PAW double counting   =        23.34374635      -23.39513562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148240
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243669 eV

  energy without entropy =       -6.77243669  energy(sigma->0) =       -6.77243669


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1662: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6787183E-06  (-0.3029697E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542047
  -Hartree energ DENC   =       -27.44127098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254878
  PAW double counting   =        23.34384783      -23.39523755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143234
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243736 eV

  energy without entropy =       -6.77243736  energy(sigma->0) =       -6.77243736


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3874     alpha+bet : -0.0552

 val. band max:      -10.3057161718   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1757976656   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1299185062
 Fermi energy:       -10.2278303003

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1758      0.00000
      3       0.3783      0.00000
      4       0.9495      0.00000
      5       0.9563      0.00000
      6       1.3468      0.00000
      7       1.3568      0.00000
      8       1.3842      0.00000
      9       1.9199      0.00000
     10       2.2486      0.00000
     11       2.2742      0.00000
     12       2.7052      0.00000
     13       2.7189      0.00000
     14       2.7416      0.00000
     15       2.8287      0.00000
     16       2.8581      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.004   0.008   0.001
 -4.036  -6.870   0.007   0.016   0.002
  0.004   0.007  -0.335   0.007   0.001
  0.008   0.016   0.007  -0.322   0.002
  0.001   0.002   0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.152  -0.337  -0.042
 -0.410   0.058   0.021   0.048   0.006
 -0.152   0.021   0.008   0.018   0.002
 -0.337   0.048   0.018   0.039   0.005
 -0.042   0.006   0.002   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1425: real time      0.1426
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1226: real time      0.1227
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.48602     0.46275    13.06869     0.88288     7.07062     1.96330
  Hartree     8.42373     8.76954    10.24792     0.10168     0.81429     0.22611
  E(xc)      -5.97566    -5.94194    -5.79779     0.01014     0.08125     0.02256
  Local     -15.69759   -17.78280   -26.69677    -0.62070    -4.97088    -1.38027
  n-local    -5.36883    -5.51417    -6.13502    -0.04369    -0.35001    -0.09719
  augment     0.27693     0.26600     0.21935    -0.00328    -0.02628    -0.00730
  Kinetic    20.79048    19.70196    15.04858    -0.32746    -2.62264    -0.72822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02720    -0.02891    -0.03528    -0.00042    -0.00364    -0.00101
  in kB      -0.04358    -0.04633    -0.05652    -0.00067    -0.00583    -0.00162
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.022      -0.042       0.018      -0.038      -0.010

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.232E+01 -.835E+01 -.186E+02   0.289E+01 0.104E+02 0.232E+02   -.572E+00 -.206E+01 -.458E+01   0.459E-05 0.167E-05 0.274E-04
   0.232E+01 0.835E+01 0.186E+02   -.289E+01 -.104E+02 -.232E+02   0.572E+00 0.206E+01 0.458E+01   0.362E-05 0.105E-04 0.119E-05
 -----------------------------------------------------------------------------------------------
   -.688E-05 -.149E-04 -.350E-04   0.000E+00 0.000E+00 0.000E+00   -.141E-05 -.158E-05 -.478E-05   0.821E-05 0.122E-04 0.286E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04243      5.15281      5.33982        -0.000280     -0.001192     -0.002883
      4.95757      4.84719      4.66018         0.000280      0.001188      0.002872
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000004     -0.000011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243736 eV

  energy  without entropy=       -6.77243736  energy(sigma->0) =       -6.77243736
 d Force = 0.1084382E-05[ 0.123E-05, 0.939E-06]  d Energy = 0.2253934E-05-0.117E-05
 d Force = 0.7886858E-05[ 0.452E-02,-0.451E-02]  d Ewald  = 0.7888363E-05-0.150E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772437  see above
  kinetic energy EKIN   =         0.027482
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.91 K)
  nose potential ES     =        -0.003189
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748143 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0766: real time      0.0772
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3533: real time      1.3557


--------------------------------------- Ionic step      172  -------------------------------------------




--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1249: real time      0.1249
    MIXING:  cpu time      0.1208: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4385: real time      0.4386

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5983739E-05  (-0.8572480E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.77757E-05    rms(broyden)= 0.72845E-05
  rms(prec ) = 0.13374E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541266
  -Hartree energ DENC   =       -27.44122407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255247
  PAW double counting   =        23.34244937      -23.39383976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147977
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244267 eV

  energy without entropy =       -6.77244267  energy(sigma->0) =       -6.77244267


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1795: real time      0.1797

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1235497E-06  (-0.1653429E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541266
  -Hartree energ DENC   =       -27.44120547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254896
  PAW double counting   =        23.34241697      -23.39380715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149520
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244279 eV

  energy without entropy =       -6.77244279  energy(sigma->0) =       -6.77244279


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3872     alpha+bet : -0.0552

 val. band max:      -10.3057475980   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1725348617   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1332127363
 Fermi energy:       -10.2277893150

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1725      0.00000
      3       0.3807      0.00000
      4       0.9519      0.00000
      5       0.9559      0.00000
      6       1.3418      0.00000
      7       1.3740      0.00000
      8       1.3763      0.00000
      9       1.8986      0.00000
     10       2.2599      0.00000
     11       2.2699      0.00000
     12       2.7033      0.00000
     13       2.7170      0.00000
     14       2.7430      0.00000
     15       2.8399      0.00000
     16       2.8703      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.004   0.008   0.001
 -4.036  -6.870   0.008   0.016   0.002
  0.004   0.008  -0.335   0.008   0.001
  0.008   0.016   0.008  -0.323   0.002
  0.001   0.002   0.001   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.159  -0.334  -0.044
 -0.410   0.058   0.022   0.047   0.006
 -0.159   0.022   0.009   0.018   0.002
 -0.334   0.047   0.018   0.038   0.005
 -0.044   0.006   0.002   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1423: real time      0.1424
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.1209: real time      0.1210
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.46303     0.76582    12.74262     0.96596     7.32164     2.03159
  Hartree     8.42643     8.80510    10.20968     0.11125     0.84320     0.23397
  E(xc)      -5.97540    -5.93848    -5.80151     0.01110     0.08414     0.02335
  Local     -15.71385   -17.99713   -26.46619    -0.67911    -5.14735    -1.42828
  n-local    -5.36996    -5.52909    -6.11895    -0.04780    -0.36243    -0.10057
  augment     0.27686     0.26488     0.22056    -0.00358    -0.02721    -0.00755
  Kinetic    20.78200    19.59006    15.16898    -0.35827    -2.71575    -0.75355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02720    -0.02909    -0.03507    -0.00046    -0.00376    -0.00105
  in kB      -0.04358    -0.04660    -0.05618    -0.00073    -0.00603    -0.00168
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.020      -0.040       0.017      -0.039      -0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.243E+01 -.874E+01 -.184E+02   0.302E+01 0.109E+02 0.229E+02   -.598E+00 -.216E+01 -.454E+01   -.307E-05 -.880E-05 -.236E-04
   0.243E+01 0.874E+01 0.184E+02   -.302E+01 -.109E+02 -.229E+02   0.598E+00 0.216E+01 0.454E+01   -.947E-06 -.237E-05 -.178E-05
 -----------------------------------------------------------------------------------------------
   0.537E-05 0.148E-04 0.317E-04   0.000E+00 0.000E+00 0.000E+00   0.814E-06 0.169E-05 0.386E-05   -.402E-05 -.112E-04 -.254E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04437      5.15989      5.33629        -0.000291     -0.001158     -0.002863
      4.95563      4.84011      4.66371         0.000293      0.001163      0.002873
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000005      0.000010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244279 eV

  energy  without entropy=       -6.77244279  energy(sigma->0) =       -6.77244279
 d Force = 0.2494415E-05[ 0.265E-05, 0.234E-05]  d Energy = 0.5428571E-05-0.293E-05
 d Force = 0.7810369E-05[ 0.453E-02,-0.451E-02]  d Ewald  = 0.7811838E-05-0.147E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1567: real time      0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772443  see above
  kinetic energy EKIN   =         0.027505
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.18 K)
  nose potential ES     =        -0.003208
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
    WAVPRE:  cpu time      0.0768: real time      0.0768
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      1.3726: real time      1.3745


--------------------------------------- Ionic step      173  -------------------------------------------




--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0777
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1256: real time      0.1256
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4429: real time      0.4430

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4957167E-05  (-0.8712311E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.17288E-04    rms(broyden)= 0.17079E-04
  rms(prec ) = 0.67913E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540498
  -Hartree energ DENC   =       -27.44100942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254025
  PAW double counting   =        23.34114417      -23.39253372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61167041
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243771 eV

  energy without entropy =       -6.77243771  energy(sigma->0) =       -6.77243771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1241: real time      0.1241
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4175: real time      0.4176

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1382033E-05  (-0.5794522E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.14576E-04    rms(broyden)= 0.14564E-04
  rms(prec ) = 0.59965E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6943
  2.6943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540498
  -Hartree energ DENC   =       -27.44104437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254213
  PAW double counting   =        23.34117834      -23.39256803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61163858
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243909 eV

  energy without entropy =       -6.77243909  energy(sigma->0) =       -6.77243909


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0434: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1240: real time      0.1240
    MIXING:  cpu time      0.1236: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4141: real time      0.4143

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7245720E-05  (-0.1612665E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.13964E-04    rms(broyden)= 0.13963E-04
  rms(prec ) = 0.19502E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9243
  0.8672  2.9814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540498
  -Hartree energ DENC   =       -27.44129391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255975
  PAW double counting   =        23.34133185      -23.39272257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141287
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244634 eV

  energy without entropy =       -6.77244634  energy(sigma->0) =       -6.77244634


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1800: real time      0.1800

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2681161E-06  (-0.1474305E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540498
  -Hartree energ DENC   =       -27.44127547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255604
  PAW double counting   =        23.34126802      -23.39265851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142810
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244661 eV

  energy without entropy =       -6.77244661  energy(sigma->0) =       -6.77244661


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3808     alpha+bet : -0.0552

 val. band max:      -10.3057140520   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1676317647   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1380822873
 Fermi energy:       -10.2277209468

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1676      0.00000
      3       0.3805      0.00000
      4       0.9541      0.00000
      5       0.9578      0.00000
      6       1.3497      0.00000
      7       1.3777      0.00000
      8       1.3848      0.00000
      9       1.9099      0.00000
     10       2.2703      0.00000
     11       2.2790      0.00000
     12       2.7076      0.00000
     13       2.7195      0.00000
     14       2.7471      0.00000
     15       2.8446      0.00000
     16       2.8762      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.004   0.008   0.001
 -4.036  -6.870   0.008   0.016   0.002
  0.004   0.008  -0.335   0.008   0.001
  0.008   0.016   0.008  -0.323   0.002
  0.001   0.002   0.001   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.166  -0.330  -0.046
 -0.410   0.058   0.023   0.047   0.006
 -0.166   0.023   0.009   0.019   0.003
 -0.330   0.047   0.019   0.038   0.005
 -0.046   0.006   0.003   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1430: real time      0.1430
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1235: real time      0.1236
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.43927     1.07923    12.40544     1.05183     7.55887     2.09610
  Hartree     8.42921     8.84185    10.17013     0.12114     0.87052     0.24140
  E(xc)      -5.97513    -5.93490    -5.80538     0.01209     0.08686     0.02409
  Local     -15.73065   -18.21874   -26.22774    -0.73948    -5.31413    -1.47363
  n-local    -5.37113    -5.54453    -6.10234    -0.05205    -0.37416    -0.10376
  augment     0.27679     0.26375     0.22183    -0.00390    -0.02810    -0.00780
  Kinetic    20.77320    19.47434    15.29344    -0.39013    -2.80375    -0.77747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02723    -0.02925    -0.03489    -0.00049    -0.00388    -0.00108
  in kB      -0.04364    -0.04686    -0.05589    -0.00079    -0.00621    -0.00173
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.018      -0.038       0.017      -0.041      -0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.253E+01 -.912E+01 -.182E+02   0.315E+01 0.114E+02 0.227E+02   -.624E+00 -.225E+01 -.449E+01   -.772E-05 -.242E-04 -.550E-04
   0.253E+01 0.912E+01 0.182E+02   -.315E+01 -.114E+02 -.227E+02   0.624E+00 0.225E+01 0.449E+01   -.266E-05 -.732E-05 -.129E-04
 -----------------------------------------------------------------------------------------------
   0.129E-04 0.417E-04 0.874E-04   0.000E+00 0.000E+00 0.000E+00   0.158E-05 0.403E-05 0.959E-05   -.104E-04 -.315E-04 -.679E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04628      5.16690      5.33261        -0.000325     -0.001155     -0.002800
      4.95372      4.83310      4.66739         0.000329      0.001169      0.002829
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000014      0.000029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244661 eV

  energy  without entropy=       -6.77244661  energy(sigma->0) =       -6.77244661
 d Force = 0.3474521E-05[ 0.320E-05, 0.375E-05]  d Energy = 0.3815153E-05-0.341E-06
 d Force = 0.7675447E-05[ 0.453E-02,-0.451E-02]  d Ewald  = 0.7676876E-05-0.143E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1558


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772447  see above
  kinetic energy EKIN   =         0.027500
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.12 K)
  nose potential ES     =        -0.003200
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0752: real time      0.0752
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      2.2055: real time      2.2074


--------------------------------------- Ionic step      174  -------------------------------------------




--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0765
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1245: real time      0.1245
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4337: real time      0.4339

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5336844E-06  (-0.5065819E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.11761E-04    rms(broyden)= 0.11523E-04
  rms(prec ) = 0.48259E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539750
  -Hartree energ DENC   =       -27.44136108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255473
  PAW double counting   =        23.34010742      -23.39149696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61133491
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244687 eV

  energy without entropy =       -6.77244687  energy(sigma->0) =       -6.77244687


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1665: real time      0.1666

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5781310E-06  (-0.6805578E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539750
  -Hartree energ DENC   =       -27.44134001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255283
  PAW double counting   =        23.34011182      -23.39150140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61135462
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244745 eV

  energy without entropy =       -6.77244745  energy(sigma->0) =       -6.77244745


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3844     alpha+bet : -0.0552

 val. band max:      -10.3056773100   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1735431072   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1321342028
 Fermi energy:       -10.2277648214

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1735      0.00000
      3       0.3772      0.00000
      4       0.9510      0.00000
      5       0.9583      0.00000
      6       1.3468      0.00000
      7       1.3612      0.00000
      8       1.3891      0.00000
      9       1.9202      0.00000
     10       2.2585      0.00000
     11       2.2788      0.00000
     12       2.7058      0.00000
     13       2.7186      0.00000
     14       2.7465      0.00000
     15       2.8328      0.00000
     16       2.8626      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.004   0.008   0.001
 -4.036  -6.870   0.008   0.016   0.002
  0.004   0.008  -0.335   0.008   0.001
  0.008   0.016   0.008  -0.324   0.002
  0.001   0.002   0.001   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.172  -0.326  -0.048
 -0.410   0.058   0.024   0.046   0.007
 -0.172   0.024   0.010   0.019   0.003
 -0.326   0.046   0.019   0.037   0.005
 -0.048   0.007   0.003   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1431: real time      0.1431
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0195
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1222: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.41481     1.40222    12.05798     1.14030     7.78175     2.15665
  Hartree     8.43208     8.87971    10.12938     0.13133     0.89619     0.24837
  E(xc)      -5.97485    -5.93120    -5.80935     0.01310     0.08942     0.02478
  Local     -15.74794   -18.44712   -25.98205    -0.80168    -5.47082    -1.51620
  n-local    -5.37234    -5.56044    -6.08522    -0.05643    -0.38519    -0.10676
  augment     0.27670     0.26259     0.22313    -0.00423    -0.02892    -0.00802
  Kinetic    20.76417    19.35514    15.42166    -0.42294    -2.88641    -0.79993
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02725    -0.02936    -0.03472    -0.00055    -0.00398    -0.00110
  in kB      -0.04365    -0.04703    -0.05563    -0.00088    -0.00638    -0.00177
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.017      -0.036       0.017      -0.042      -0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.263E+01 -.950E+01 -.180E+02   0.328E+01 0.118E+02 0.224E+02   -.650E+00 -.234E+01 -.443E+01   0.287E-05 -.220E-05 0.151E-04
   0.263E+01 0.950E+01 0.180E+02   -.328E+01 -.118E+02 -.224E+02   0.650E+00 0.234E+01 0.443E+01   0.354E-05 0.126E-04 -.322E-05
 -----------------------------------------------------------------------------------------------
   -.554E-05 -.123E-04 -.177E-04   0.000E+00 0.000E+00 0.000E+00   -.104E-05 -.177E-05 -.165E-05   0.641E-05 0.104E-04 0.118E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04817      5.17383      5.32877        -0.000379     -0.001220     -0.002746
      4.95183      4.82617      4.67123         0.000379      0.001216      0.002739
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000004     -0.000008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244745 eV

  energy  without entropy=       -6.77244745  energy(sigma->0) =       -6.77244745
 d Force = 0.3512852E-05[ 0.275E-05, 0.428E-05]  d Energy = 0.8436993E-06 0.267E-05
 d Force = 0.7483251E-05[ 0.453E-02,-0.451E-02]  d Ewald  = 0.7484621E-05-0.137E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772447  see above
  kinetic energy EKIN   =         0.027466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.72 K)
  nose potential ES     =        -0.003165
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748144 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      0.0751: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3534: real time      1.3551


--------------------------------------- Ionic step      175  -------------------------------------------




--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0766
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0498: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1271: real time      0.1271
    MIXING:  cpu time      0.1223: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4424: real time      0.4426

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5402529E-05  (-0.8205865E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.22605E-04    rms(broyden)= 0.22413E-04
  rms(prec ) = 0.32220E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539026
  -Hartree energ DENC   =       -27.44135065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256389
  PAW double counting   =        23.33999298      -23.39138354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61135165
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245228 eV

  energy without entropy =       -6.77245228  energy(sigma->0) =       -6.77245228


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2189594E-06  (-0.1280894E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539026
  -Hartree energ DENC   =       -27.44130468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255727
  PAW double counting   =        23.33984840      -23.39123863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139155
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245250 eV

  energy without entropy =       -6.77245250  energy(sigma->0) =       -6.77245250


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3775     alpha+bet : -0.0552

 val. band max:      -10.3056957756   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1661216151   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1395741606
 Fermi energy:       -10.2277289093

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1661      0.00000
      3       0.3780      0.00000
      4       0.9537      0.00000
      5       0.9645      0.00000
      6       1.3574      0.00000
      7       1.3756      0.00000
      8       1.3914      0.00000
      9       1.9108      0.00000
     10       2.2756      0.00000
     11       2.2847      0.00000
     12       2.7042      0.00000
     13       2.7166      0.00000
     14       2.7573      0.00000
     15       2.8532      0.00000
     16       2.8718      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.004   0.008   0.001
 -4.036  -6.870   0.009   0.016   0.002
  0.004   0.009  -0.334   0.008   0.001
  0.008   0.016   0.008  -0.324   0.002
  0.001   0.002   0.001   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.179  -0.322  -0.050
 -0.410   0.058   0.025   0.046   0.007
 -0.179   0.025   0.011   0.020   0.003
 -0.322   0.046   0.020   0.036   0.006
 -0.050   0.007   0.003   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1452: real time      0.1453
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1220: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.38970     1.73400    11.70109     1.23114     7.98977     2.21310
  Hartree     8.43503     8.91863    10.08753     0.14179     0.92015     0.25488
  E(xc)      -5.97457    -5.92742    -5.81344     0.01415     0.09181     0.02543
  Local     -15.76570   -18.68173   -25.72968    -0.86554    -5.61706    -1.55589
  n-local    -5.37358    -5.57677    -6.06764    -0.06093    -0.39548    -0.10955
  augment     0.27660     0.26138     0.22448    -0.00458    -0.02969    -0.00821
  Kinetic    20.75490    19.23267    15.55341    -0.45663    -2.96357    -0.82087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02727    -0.02950    -0.03451    -0.00060    -0.00407    -0.00112
  in kB      -0.04369    -0.04727    -0.05529    -0.00096    -0.00651    -0.00179
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.015      -0.034       0.016      -0.043      -0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.274E+01 -.988E+01 -.178E+02   0.341E+01 0.123E+02 0.221E+02   -.675E+00 -.244E+01 -.438E+01   -.947E-05 -.393E-04 -.584E-04
   0.274E+01 0.988E+01 0.178E+02   -.341E+01 -.123E+02 -.221E+02   0.675E+00 0.244E+01 0.438E+01   -.402E-05 -.173E-04 -.337E-04
 -----------------------------------------------------------------------------------------------
   0.185E-04 0.722E-04 0.127E-03   0.000E+00 0.000E+00 0.000E+00   0.188E-05 0.862E-05 0.129E-04   -.135E-04 -.566E-04 -.920E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05004      5.18067      5.32478        -0.000428     -0.001291     -0.002636
      4.94996      4.81933      4.67522         0.000435      0.001316      0.002684
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000024      0.000048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245250 eV

  energy  without entropy=       -6.77245250  energy(sigma->0) =       -6.77245250
 d Force = 0.2800704E-05[ 0.179E-05, 0.381E-05]  d Energy = 0.5043357E-05-0.224E-05
 d Force = 0.7235762E-05[ 0.452E-02,-0.450E-02]  d Ewald  = 0.7237059E-05-0.130E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772452  see above
  kinetic energy EKIN   =         0.027403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.99 K)
  nose potential ES     =        -0.003103
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 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=-0.997
    WAVPRE:  cpu time      0.0731: real time      0.0731
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3603: real time      1.3618


--------------------------------------- Ionic step      176  -------------------------------------------




--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0750
    SETDIJ:  cpu time      0.0666: real time      0.0672
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1281: real time      0.1281
    MIXING:  cpu time      0.1210: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4410: real time      0.4420

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2286851E-05  (-0.8346152E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.31723E-04    rms(broyden)= 0.31616E-04
  rms(prec ) = 0.39949E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538333
  -Hartree energ DENC   =       -27.44109788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253066
  PAW double counting   =        23.33919748      -23.39058629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156829
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245456 eV

  energy without entropy =       -6.77245456  energy(sigma->0) =       -6.77245456


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1652: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1293994E-06  (-0.7121233E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538333
  -Hartree energ DENC   =       -27.44116130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253973
  PAW double counting   =        23.33938283      -23.39077217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151354
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245469 eV

  energy without entropy =       -6.77245469  energy(sigma->0) =       -6.77245469


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5945
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3799     alpha+bet : -0.0552

 val. band max:      -10.3057567719   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674461178   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1383106542
 Fermi energy:       -10.2278109934

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1674      0.00000
      3       0.3785      0.00000
      4       0.9535      0.00000
      5       0.9633      0.00000
      6       1.3606      0.00000
      7       1.3686      0.00000
      8       1.3856      0.00000
      9       1.9117      0.00000
     10       2.2681      0.00000
     11       2.2783      0.00000
     12       2.7058      0.00000
     13       2.7164      0.00000
     14       2.7535      0.00000
     15       2.8546      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
 -2.342  -4.036   0.004   0.008   0.001
 -4.036  -6.870   0.009   0.015   0.003
  0.004   0.009  -0.334   0.008   0.001
  0.008   0.015   0.008  -0.324   0.002
  0.001   0.003   0.001   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.186  -0.318  -0.052
 -0.410   0.058   0.026   0.045   0.007
 -0.186   0.026   0.012   0.020   0.003
 -0.318   0.045   0.020   0.035   0.006
 -0.052   0.007   0.003   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1494: real time      0.1494
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1119: real time      0.1120
    FORHAR:  cpu time      0.0162: real time      0.0163
    MIXING:  cpu time      0.1201: real time      0.1202
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.36401     2.07373    11.33566     1.32411     8.18248     2.26534
  Hartree     8.43806     8.95849    10.04470     0.15250     0.94234     0.26089
  E(xc)      -5.97425    -5.92351    -5.81759     0.01521     0.09403     0.02603
  Local     -15.78388   -18.92198   -25.47131    -0.93091    -5.75255    -1.59262
  n-local    -5.37486    -5.59352    -6.04965    -0.06553    -0.40502    -0.11214
  augment     0.27652     0.26014     0.22586    -0.00492    -0.03041    -0.00841
  Kinetic    20.74547    19.10731    15.68835    -0.49111    -3.03505    -0.84025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02720    -0.02959    -0.03424    -0.00065    -0.00418    -0.00115
  in kB      -0.04358    -0.04741    -0.05486    -0.00104    -0.00669    -0.00184
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.013      -0.032       0.015      -0.044      -0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.284E+01 -.102E+02 -.175E+02   0.354E+01 0.128E+02 0.218E+02   -.700E+00 -.253E+01 -.432E+01   0.133E-04 0.467E-04 0.835E-04
   0.284E+01 0.102E+02 0.175E+02   -.354E+01 -.128E+02 -.218E+02   0.700E+00 0.253E+01 0.432E+01   0.907E-05 0.337E-04 0.504E-04
 -----------------------------------------------------------------------------------------------
   -.303E-04 -.106E-03 -.177E-03   0.000E+00 0.000E+00 0.000E+00   -.371E-05 -.125E-04 -.183E-04   0.224E-04 0.804E-04 0.134E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05188      5.18741      5.32064        -0.000478     -0.001414     -0.002653
      4.94812      4.81259      4.67936         0.000466      0.001376      0.002591
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000038     -0.000062


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245469 eV

  energy  without entropy=       -6.77245469  energy(sigma->0) =       -6.77245469
 d Force = 0.1993661E-05[ 0.115E-05, 0.284E-05]  d Energy = 0.2197291E-05-0.204E-06
 d Force = 0.6935746E-05[ 0.451E-02,-0.449E-02]  d Ewald  = 0.6927157E-05 0.859E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1570: real time      0.1570


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772455  see above
  kinetic energy EKIN   =         0.027312
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.94 K)
  nose potential ES     =        -0.003015
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0726: real time      0.0726
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3582: real time      1.3607


--------------------------------------- Ionic step      177  -------------------------------------------




--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1239: real time      0.1239
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4374: real time      0.4375

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1468005E-05  (-0.9520449E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.28231E-04    rms(broyden)= 0.28098E-04
  rms(prec ) = 0.36211E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537675
  -Hartree energ DENC   =       -27.44123522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255511
  PAW double counting   =        23.34016273      -23.39155327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144856
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245603 eV

  energy without entropy =       -6.77245603  energy(sigma->0) =       -6.77245603


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1649

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9610851E-07  (-0.1389310E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537675
  -Hartree energ DENC   =       -27.44122617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255310
  PAW double counting   =        23.34008699      -23.39147728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145594
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245613 eV

  energy without entropy =       -6.77245613  energy(sigma->0) =       -6.77245613


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3876     alpha+bet : -0.0552

 val. band max:      -10.3057279703   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1727980529   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1329299175
 Fermi energy:       -10.2278024482

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1728      0.00000
      3       0.3796      0.00000
      4       0.9523      0.00000
      5       0.9556      0.00000
      6       1.3460      0.00000
      7       1.3707      0.00000
      8       1.3748      0.00000
      9       1.9083      0.00000
     10       2.2520      0.00000
     11       2.2644      0.00000
     12       2.7041      0.00000
     13       2.7162      0.00000
     14       2.7406      0.00000
     15       2.8438      0.00000
     16       2.8648      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.005   0.008   0.001
 -4.036  -6.870   0.009   0.015   0.003
  0.005   0.009  -0.333   0.009   0.001
  0.008   0.015   0.009  -0.325   0.002
  0.001   0.003   0.001   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.193  -0.314  -0.053
 -0.410   0.058   0.027   0.044   0.008
 -0.193   0.027   0.013   0.021   0.004
 -0.314   0.044   0.021   0.034   0.006
 -0.053   0.008   0.004   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1512: real time      0.1512
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0162: real time      0.0163
    MIXING:  cpu time      0.1211: real time      0.1211
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.33780     2.42058    10.96260     1.41900     8.35950     2.31326
  Hartree     8.44112     8.99916    10.00093     0.16343     0.96273     0.26641
  E(xc)      -5.97397    -5.91956    -5.82187     0.01630     0.09606     0.02658
  Local     -15.80241   -19.16724   -25.20748    -0.99762    -5.87699    -1.62631
  n-local    -5.37614    -5.61059    -6.03126    -0.07023    -0.41378    -0.11451
  augment     0.27643     0.25884     0.22728    -0.00527    -0.03107    -0.00859
  Kinetic    20.73576    18.97923    15.82605    -0.52631    -3.10071    -0.85802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02726    -0.02983    -0.03403    -0.00069    -0.00425    -0.00117
  in kB      -0.04368    -0.04780    -0.05452    -0.00111    -0.00681    -0.00188
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.011      -0.030       0.015      -0.045      -0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.294E+01 -.106E+02 -.173E+02   0.366E+01 0.132E+02 0.216E+02   -.724E+00 -.262E+01 -.427E+01   -.134E-04 -.470E-04 -.829E-04
   0.294E+01 0.106E+02 0.173E+02   -.366E+01 -.132E+02 -.216E+02   0.724E+00 0.262E+01 0.427E+01   -.100E-04 -.347E-04 -.565E-04
 -----------------------------------------------------------------------------------------------
   0.319E-04 0.111E-03 0.185E-03   0.000E+00 0.000E+00 0.000E+00   0.353E-05 0.114E-04 0.204E-04   -.234E-04 -.817E-04 -.139E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05370      5.19406      5.31636        -0.000484     -0.001435     -0.002494
      4.94630      4.80594      4.68364         0.000496      0.001475      0.002561
 -----------------------------------------------------------------------------------
    total drift:                                0.000012      0.000040      0.000066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245613 eV

  energy  without entropy=       -6.77245613  energy(sigma->0) =       -6.77245613
 d Force = 0.1358361E-05[ 0.517E-06, 0.220E-05]  d Energy = 0.1434715E-05-0.764E-07
 d Force = 0.6586744E-05[ 0.449E-02,-0.447E-02]  d Ewald  = 0.6587862E-05-0.112E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1562: real time      0.1562


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772456  see above
  kinetic energy EKIN   =         0.027196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.59 K)
  nose potential ES     =        -0.002904
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0756: real time      0.0758
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.3595: real time      1.3613


--------------------------------------- Ionic step      178  -------------------------------------------




--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0751
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1289: real time      0.1290
    MIXING:  cpu time      0.1207: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4418: real time      0.4420

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3913471E-06  (-0.9355726E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.25360E-04    rms(broyden)= 0.25220E-04
  rms(prec ) = 0.36846E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537055
  -Hartree energ DENC   =       -27.44111758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254020
  PAW double counting   =        23.34072318      -23.39211253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154589
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245564 eV

  energy without entropy =       -6.77245564  energy(sigma->0) =       -6.77245564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0666: real time      0.0665
     EDDAV:  cpu time      0.0431: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1651: real time      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2827786E-06  (-0.2399783E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537055
  -Hartree energ DENC   =       -27.44111265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253840
  PAW double counting   =        23.34073452      -23.39212389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154929
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245592 eV

  energy without entropy =       -6.77245592  energy(sigma->0) =       -6.77245592


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5945
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3891     alpha+bet : -0.0552

 val. band max:      -10.3057746450   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1744691520   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1313054930
 Fermi energy:       -10.2278422100

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1745      0.00000
      3       0.3803      0.00000
      4       0.9515      0.00000
      5       0.9559      0.00000
      6       1.3411      0.00000
      7       1.3677      0.00000
      8       1.3752      0.00000
      9       1.9029      0.00000
     10       2.2521      0.00000
     11       2.2658      0.00000
     12       2.7031      0.00000
     13       2.7191      0.00000
     14       2.7408      0.00000
     15       2.8372      0.00000
     16       2.8659      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.005   0.007   0.001
 -4.036  -6.870   0.010   0.015   0.003
  0.005   0.010  -0.333   0.009   0.002
  0.007   0.015   0.009  -0.325   0.002
  0.001   0.003   0.002   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.199  -0.310  -0.055
 -0.410   0.058   0.028   0.044   0.008
 -0.199   0.028   0.014   0.021   0.004
 -0.310   0.044   0.021   0.033   0.006
 -0.055   0.008   0.004   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1414: real time      0.1414
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.1222: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.31113     2.77368    10.58282     1.51556     8.52052     2.35678
  Hartree     8.44426     9.04059     9.95640     0.17455     0.98127     0.27142
  E(xc)      -5.97365    -5.91551    -5.82620     0.01741     0.09791     0.02708
  Local     -15.82128   -19.41694   -24.93895    -1.06551    -5.99020    -1.65690
  n-local    -5.37747    -5.62798    -6.01256    -0.07501    -0.42174    -0.11666
  augment     0.27634     0.25750     0.22869    -0.00562    -0.03166    -0.00876
  Kinetic    20.72595    18.84890    15.96628    -0.56213    -3.16044    -0.87416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02723    -0.03001    -0.03378    -0.00074    -0.00433    -0.00120
  in kB      -0.04363    -0.04808    -0.05411    -0.00119    -0.00693    -0.00192
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.039       0.009      -0.028       0.014      -0.045      -0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.303E+01 -.110E+02 -.171E+02   0.378E+01 0.137E+02 0.213E+02   -.748E+00 -.271E+01 -.421E+01   0.132E-04 0.528E-04 0.776E-04
   0.303E+01 0.110E+02 0.171E+02   -.378E+01 -.137E+02 -.213E+02   0.748E+00 0.271E+01 0.421E+01   0.807E-05 0.304E-04 0.627E-04
 -----------------------------------------------------------------------------------------------
   -.285E-04 -.111E-03 -.181E-03   0.000E+00 0.000E+00 0.000E+00   -.262E-05 -.114E-04 -.204E-04   0.213E-04 0.832E-04 0.140E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05548      5.20060      5.31194        -0.000513     -0.001542     -0.002507
      4.94452      4.79940      4.68806         0.000503      0.001502      0.002446
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000040     -0.000061


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245592 eV

  energy  without entropy=       -6.77245592  energy(sigma->0) =       -6.77245592
 d Force = 0.8541455E-06[ 0.159E-06, 0.155E-05]  d Energy =-0.2046770E-06 0.106E-05
 d Force = 0.6192970E-05[ 0.447E-02,-0.445E-02]  d Ewald  = 0.6193987E-05-0.102E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772456  see above
  kinetic energy EKIN   =         0.027056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.98 K)
  nose potential ES     =        -0.002770
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
    WAVPRE:  cpu time      0.0775: real time      0.0775
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3596: real time      1.3612


--------------------------------------- Ionic step      179  -------------------------------------------




--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0752
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1310: real time      0.1311
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4391: real time      0.4393

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4326137E-06  (-0.8827330E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.28565E-04    rms(broyden)= 0.28437E-04
  rms(prec ) = 0.40736E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536479
  -Hartree energ DENC   =       -27.44120321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254926
  PAW double counting   =        23.34232764      -23.39371757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146342
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245607 eV

  energy without entropy =       -6.77245607  energy(sigma->0) =       -6.77245607


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1650: real time      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2566164E-06  (-0.5758700E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536479
  -Hartree energ DENC   =       -27.44120400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254886
  PAW double counting   =        23.34228611      -23.39367595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146257
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245633 eV

  energy without entropy =       -6.77245633  energy(sigma->0) =       -6.77245633


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3856     alpha+bet : -0.0552

 val. band max:      -10.3057312855   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720295762   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1337017093
 Fermi energy:       -10.2277758071

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1720      0.00000
      3       0.3797      0.00000
      4       0.9526      0.00000
      5       0.9584      0.00000
      6       1.3444      0.00000
      7       1.3697      0.00000
      8       1.3812      0.00000
      9       1.9016      0.00000
     10       2.2644      0.00000
     11       2.2737      0.00000
     12       2.7031      0.00000
     13       2.7194      0.00000
     14       2.7462      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
 -2.342  -4.036   0.005   0.007   0.001
 -4.036  -6.870   0.010   0.015   0.003
  0.005   0.010  -0.333   0.009   0.002
  0.007   0.015   0.009  -0.325   0.002
  0.001   0.003   0.002   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.205  -0.305  -0.057
 -0.410   0.058   0.029   0.043   0.008
 -0.205   0.029   0.015   0.022   0.004
 -0.305   0.043   0.022   0.032   0.006
 -0.057   0.008   0.004   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1477: real time      0.1477
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1222: real time      0.1222
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1222: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.28408     3.13219    10.19725     1.61357     8.66529     2.39582
  Hartree     8.44742     9.08262     9.91117     0.18584     0.99795     0.27592
  E(xc)      -5.97335    -5.91142    -5.83062     0.01854     0.09957     0.02753
  Local     -15.84040   -19.67044   -24.66628    -1.13441    -6.09197    -1.68435
  n-local    -5.37880    -5.64563    -5.99356    -0.07987    -0.42891    -0.11859
  augment     0.27624     0.25615     0.23011    -0.00599    -0.03219    -0.00891
  Kinetic    20.71593    18.71654    16.10858    -0.59848    -3.21413    -0.88864
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02729    -0.03024    -0.03361    -0.00080    -0.00438    -0.00122
  in kB      -0.04372    -0.04845    -0.05385    -0.00128    -0.00701    -0.00195
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040       0.006      -0.026       0.014      -0.046      -0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.313E+01 -.113E+02 -.168E+02   0.390E+01 0.141E+02 0.209E+02   -.772E+00 -.279E+01 -.415E+01   -.123E-04 -.398E-04 -.731E-04
   0.313E+01 0.113E+02 0.168E+02   -.390E+01 -.141E+02 -.209E+02   0.772E+00 0.279E+01 0.415E+01   -.118E-04 -.431E-04 -.564E-04
 -----------------------------------------------------------------------------------------------
   0.328E-04 0.114E-03 0.174E-03   0.000E+00 0.000E+00 0.000E+00   0.376E-05 0.120E-04 0.192E-04   -.241E-04 -.829E-04 -.130E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05724      5.20702      5.30739        -0.000512     -0.001556     -0.002360
      4.94276      4.79298      4.69261         0.000524      0.001599      0.002425
 -----------------------------------------------------------------------------------
    total drift:                                0.000013      0.000043      0.000064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245633 eV

  energy  without entropy=       -6.77245633  energy(sigma->0) =       -6.77245633
 d Force = 0.4306209E-06[-0.323E-06, 0.118E-05]  d Energy = 0.4064514E-06 0.242E-07
 d Force = 0.5758663E-05[ 0.444E-02,-0.443E-02]  d Ewald  = 0.5759563E-05-0.900E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1564: real time      0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772456  see above
  kinetic energy EKIN   =         0.026897
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.12 K)
  nose potential ES     =        -0.002616
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
    WAVPRE:  cpu time      0.0765: real time      0.0765
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3706: real time      1.3723


--------------------------------------- Ionic step      180  -------------------------------------------




--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0501: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1230: real time      0.1230
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4388: real time      0.4393

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1299571E-05  (-0.8134080E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.28242E-04    rms(broyden)= 0.28113E-04
  rms(prec ) = 0.36398E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535950
  -Hartree energ DENC   =       -27.44123930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254747
  PAW double counting   =        23.34386247      -23.39525195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142200
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245737 eV

  energy without entropy =       -6.77245737  energy(sigma->0) =       -6.77245737


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1808: real time      0.1809

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5898966E-07  (-0.6523173E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535950
  -Hartree energ DENC   =       -27.44123242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254681
  PAW double counting   =        23.34388714      -23.39527665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142824
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245743 eV

  energy without entropy =       -6.77245743  energy(sigma->0) =       -6.77245743


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3745     alpha+bet : -0.0552

 val. band max:      -10.3057141177   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1632360610   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1424780567
 Fermi energy:       -10.2276940687

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1632      0.00000
      3       0.3786      0.00000
      4       0.9558      0.00000
      5       0.9645      0.00000
      6       1.3556      0.00000
      7       1.3794      0.00000
      8       1.3966      0.00000
      9       1.9125      0.00000
     10       2.2864      0.00000
     11       2.2902      0.00000
     12       2.7061      0.00000
     13       2.7214      0.00000
     14       2.7578      0.00000
     15       2.8457      0.00000
     16       2.8808      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.005   0.007   0.001
 -4.036  -6.870   0.010   0.015   0.003
  0.005   0.010  -0.332   0.009   0.002
  0.007   0.015   0.009  -0.326   0.003
  0.001   0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.212  -0.300  -0.059
 -0.410   0.058   0.030   0.042   0.008
 -0.212   0.030   0.015   0.022   0.004
 -0.300   0.042   0.022   0.031   0.006
 -0.059   0.008   0.004   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1440: real time      0.1440
    FORLOC:  cpu time      0.0098: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1142: real time      0.1142
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1210: real time      0.1211
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.25671     3.49527     9.80680     1.71279     8.79364     2.43034
  Hartree     8.45063     9.12519     9.86538     0.19726     1.01273     0.27990
  E(xc)      -5.97303    -5.90727    -5.83509     0.01968     0.10105     0.02793
  Local     -15.85975   -19.92716   -24.39018    -1.20416    -6.18220    -1.70862
  n-local    -5.38015    -5.66350    -5.97433    -0.08478    -0.43525    -0.12030
  augment     0.27614     0.25481     0.23154    -0.00636    -0.03267    -0.00903
  Kinetic    20.70582    18.58251    16.25269    -0.63528    -3.26173    -0.90144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02732    -0.03041    -0.03344    -0.00085    -0.00444    -0.00123
  in kB      -0.04377    -0.04872    -0.05357    -0.00137    -0.00711    -0.00197
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040       0.004      -0.025       0.013      -0.046      -0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.322E+01 -.117E+02 -.165E+02   0.402E+01 0.145E+02 0.206E+02   -.795E+00 -.288E+01 -.408E+01   0.114E-04 0.434E-04 0.625E-04
   0.322E+01 0.117E+02 0.165E+02   -.402E+01 -.145E+02 -.206E+02   0.795E+00 0.288E+01 0.408E+01   0.112E-04 0.399E-04 0.660E-04
 -----------------------------------------------------------------------------------------------
   -.328E-04 -.118E-03 -.173E-03   0.000E+00 0.000E+00 0.000E+00   -.336E-05 -.121E-04 -.189E-04   0.226E-04 0.833E-04 0.129E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05896      5.21334      5.30272        -0.000538     -0.001631     -0.002350
      4.94104      4.78666      4.69728         0.000524      0.001584      0.002287
 -----------------------------------------------------------------------------------
    total drift:                               -0.000014     -0.000046     -0.000063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245743 eV

  energy  without entropy=       -6.77245743  energy(sigma->0) =       -6.77245743
 d Force = 0.1258260E-06[-0.432E-06, 0.684E-06]  d Energy = 0.1101944E-05-0.976E-06
 d Force = 0.5288757E-05[ 0.441E-02,-0.440E-02]  d Ewald  = 0.5289540E-05-0.784E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1568: real time      0.1568


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772457  see above
  kinetic energy EKIN   =         0.026720
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.07 K)
  nose potential ES     =        -0.002446
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748146 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      0.0740: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3716: real time      1.3736


--------------------------------------- Ionic step      181  -------------------------------------------




--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1275: real time      0.1276
    MIXING:  cpu time      0.1207: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4338: real time      0.4340

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2968958E-06  (-0.7651506E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.25340E-04    rms(broyden)= 0.25199E-04
  rms(prec ) = 0.35453E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535471
  -Hartree energ DENC   =       -27.44127994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254923
  PAW double counting   =        23.34593617      -23.39732569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137799
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245708 eV

  energy without entropy =       -6.77245708  energy(sigma->0) =       -6.77245708


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0574
    SETDIJ:  cpu time      0.0668: real time      0.0669
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1814: real time      0.1816

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1153896E-06  (-0.1046260E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535471
  -Hartree energ DENC   =       -27.44127944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254997
  PAW double counting   =        23.34594736      -23.39733695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137927
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245719 eV

  energy without entropy =       -6.77245719  energy(sigma->0) =       -6.77245719


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3716     alpha+bet : -0.0552

 val. band max:      -10.3056896371   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1613634524   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1443261846
 Fermi energy:       -10.2276977224

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1614      0.00000
      3       0.3780      0.00000
      4       0.9556      0.00000
      5       0.9668      0.00000
      6       1.3626      0.00000
      7       1.3817      0.00000
      8       1.3961      0.00000
      9       1.9234      0.00000
     10       2.2847      0.00000
     11       2.2918      0.00000
     12       2.7079      0.00000
     13       2.7224      0.00000
     14       2.7604      0.00000
     15       2.8603      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
 -2.342  -4.036   0.005   0.007   0.001
 -4.036  -6.870   0.011   0.014   0.003
  0.005   0.011  -0.332   0.009   0.002
  0.007   0.014   0.009  -0.326   0.003
  0.001   0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.218  -0.296  -0.060
 -0.410   0.058   0.031   0.042   0.009
 -0.218   0.031   0.016   0.022   0.005
 -0.296   0.042   0.022   0.030   0.006
 -0.060   0.009   0.005   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1521: real time      0.1521
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1223: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.22907     3.86207     9.41235     1.81298     8.90544     2.46032
  Hartree     8.45387     9.16820     9.81912     0.20880     1.02560     0.28335
  E(xc)      -5.97272    -5.90307    -5.83960     0.02083     0.10233     0.02827
  Local     -15.87929   -20.18652   -24.11125    -1.27461    -6.26079    -1.72970
  n-local    -5.38151    -5.68156    -5.95489    -0.08974    -0.44079    -0.12178
  augment     0.27604     0.25346     0.23298    -0.00674    -0.03309    -0.00914
  Kinetic    20.69560    18.44712    16.39827    -0.67244    -3.30320    -0.91256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02735    -0.03057    -0.03328    -0.00090    -0.00449    -0.00124
  in kB      -0.04382    -0.04898    -0.05332    -0.00145    -0.00719    -0.00199
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040       0.002      -0.023       0.012      -0.047      -0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.332E+01 -.120E+02 -.163E+02   0.413E+01 0.150E+02 0.203E+02   -.818E+00 -.296E+01 -.402E+01   -.114E-04 -.449E-04 -.576E-04
   0.332E+01 0.120E+02 0.163E+02   -.413E+01 -.150E+02 -.203E+02   0.818E+00 0.296E+01 0.402E+01   -.971E-05 -.360E-04 -.578E-04
 -----------------------------------------------------------------------------------------------
   0.281E-04 0.108E-03 0.156E-03   0.000E+00 0.000E+00 0.000E+00   0.267E-05 0.109E-04 0.177E-04   -.211E-04 -.808E-04 -.115E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06065      5.21953      5.29792        -0.000545     -0.001606     -0.002223
      4.93935      4.78047      4.70208         0.000555      0.001644      0.002282
 -----------------------------------------------------------------------------------
    total drift:                                0.000010      0.000038      0.000058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245719 eV

  energy  without entropy=       -6.77245719  energy(sigma->0) =       -6.77245719
 d Force = 0.9801125E-07[-0.358E-06, 0.554E-06]  d Energy =-0.2404959E-06 0.339E-06
 d Force = 0.4788174E-05[ 0.438E-02,-0.437E-02]  d Ewald  = 0.4788832E-05-0.658E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1563: real time      0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772457  see above
  kinetic energy EKIN   =         0.026529
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.86 K)
  nose potential ES     =        -0.002261
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0728: real time      0.0728
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3744: real time      1.3761


--------------------------------------- Ionic step      182  -------------------------------------------




--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1289: real time      0.1289
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4434: real time      0.4435

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1102221E-05  (-0.8724369E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.23864E-04    rms(broyden)= 0.23721E-04
  rms(prec ) = 0.40461E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535039
  -Hartree energ DENC   =       -27.44127646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255118
  PAW double counting   =        23.34806186      -23.39945140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137797
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245597 eV

  energy without entropy =       -6.77245597  energy(sigma->0) =       -6.77245597


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1659

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3210661E-06  (-0.4015462E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535039
  -Hartree energ DENC   =       -27.44126273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254967
  PAW double counting   =        23.34805198      -23.39944152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139052
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245629 eV

  energy without entropy =       -6.77245629  energy(sigma->0) =       -6.77245629


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3795     alpha+bet : -0.0552

 val. band max:      -10.3056952600   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1682577462   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1374375139
 Fermi energy:       -10.2277477260

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1683      0.00000
      3       0.3777      0.00000
      4       0.9534      0.00000
      5       0.9629      0.00000
      6       1.3553      0.00000
      7       1.3678      0.00000
      8       1.3918      0.00000
      9       1.9182      0.00000
     10       2.2692      0.00000
     11       2.2820      0.00000
     12       2.7058      0.00000
     13       2.7206      0.00000
     14       2.7527      0.00000
     15       2.8429      0.00000
     16       2.8685      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.005   0.007   0.001
 -4.036  -6.870   0.011   0.014   0.003
  0.005   0.011  -0.332   0.009   0.002
  0.007   0.014   0.009  -0.327   0.003
  0.001   0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.224  -0.291  -0.062
 -0.410   0.058   0.032   0.041   0.009
 -0.224   0.032   0.017   0.022   0.005
 -0.291   0.041   0.022   0.029   0.006
 -0.062   0.009   0.005   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1479: real time      0.1479
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1239: real time      0.1240
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.20123     4.23181     9.01477     1.91395     9.00065     2.48574
  Hartree     8.45713     9.21156     9.77249     0.22043     1.03657     0.28628
  E(xc)      -5.97240    -5.89885    -5.84415     0.02199     0.10343     0.02856
  Local     -15.89898   -20.44797   -23.83011    -1.34559    -6.32773    -1.74757
  n-local    -5.38288    -5.69977    -5.93531    -0.09474    -0.44550    -0.12304
  augment     0.27594     0.25210     0.23443    -0.00711    -0.03344    -0.00924
  Kinetic    20.68532    18.31064    16.54503    -0.70989    -3.33852    -0.92199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02737    -0.03073    -0.03310    -0.00096    -0.00453    -0.00126
  in kB      -0.04385    -0.04924    -0.05303    -0.00154    -0.00727    -0.00201
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040      -0.000      -0.021       0.012      -0.047      -0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.341E+01 -.123E+02 -.160E+02   0.425E+01 0.154E+02 0.200E+02   -.840E+00 -.304E+01 -.395E+01   0.121E-04 0.360E-04 0.611E-04
   0.341E+01 0.123E+02 0.160E+02   -.425E+01 -.154E+02 -.200E+02   0.840E+00 0.304E+01 0.395E+01   0.133E-04 0.483E-04 0.515E-04
 -----------------------------------------------------------------------------------------------
   -.317E-04 -.111E-03 -.148E-03   0.000E+00 0.000E+00 0.000E+00   -.347E-05 -.113E-04 -.168E-04   0.254E-04 0.843E-04 0.113E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06230      5.22560      5.29300        -0.000587     -0.001660     -0.002234
      4.93770      4.77440      4.70700         0.000577      0.001622      0.002181
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000038     -0.000053


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245629 eV

  energy  without entropy=       -6.77245629  energy(sigma->0) =       -6.77245629
 d Force = 0.2336378E-06[-0.140E-06, 0.607E-06]  d Energy =-0.8965448E-06 0.113E-05
 d Force = 0.4325754E-05[ 0.435E-02,-0.434E-02]  d Ewald  = 0.4326310E-05-0.556E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1576


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772456  see above
  kinetic energy EKIN   =         0.026329
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.53 K)
  nose potential ES     =        -0.002064
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748144 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0728: real time      0.0728
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3660: real time      1.3676


--------------------------------------- Ionic step      183  -------------------------------------------




--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1268: real time      0.1268
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4349: real time      0.4353

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1152348E-05  (-0.9665884E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.37013E-04    rms(broyden)= 0.36923E-04
  rms(prec ) = 0.50263E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534667
  -Hartree energ DENC   =       -27.44119336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254693
  PAW double counting   =        23.35015154      -23.40154105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145429
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245713 eV

  energy without entropy =       -6.77245713  energy(sigma->0) =       -6.77245713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0568
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1808: real time      0.1810

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2188226E-06  (-0.8482566E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534667
  -Hartree energ DENC   =       -27.44119026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254610
  PAW double counting   =        23.35013114      -23.40152064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145678
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245734 eV

  energy without entropy =       -6.77245734  energy(sigma->0) =       -6.77245734


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3846     alpha+bet : -0.0552

 val. band max:      -10.3057283877   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1715914549   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1341369328
 Fermi energy:       -10.2278116964

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1716      0.00000
      3       0.3785      0.00000
      4       0.9531      0.00000
      5       0.9590      0.00000
      6       1.3530      0.00000
      7       1.3653      0.00000
      8       1.3801      0.00000
      9       1.9157      0.00000
     10       2.2567      0.00000
     11       2.2709      0.00000
     12       2.7044      0.00000
     13       2.7205      0.00000
     14       2.7451      0.00000
     15       2.8395      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
 -2.342  -4.036   0.006   0.007   0.002
 -4.036  -6.870   0.011   0.014   0.003
  0.006   0.011  -0.331   0.009   0.002
  0.007   0.014   0.009  -0.327   0.003
  0.002   0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.230  -0.286  -0.063
 -0.410   0.058   0.032   0.040   0.009
 -0.230   0.032   0.018   0.023   0.005
 -0.286   0.040   0.023   0.028   0.006
 -0.063   0.009   0.005   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1509: real time      0.1510
    FORLOC:  cpu time      0.0106: real time      0.0106
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1242: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.17325     4.60369     8.61490     2.01546     9.07926     2.50659
  Hartree     8.46042     9.25518     9.72560     0.23212     1.04562     0.28868
  E(xc)      -5.97208    -5.89459    -5.84872     0.02316     0.10433     0.02880
  Local     -15.91878   -20.71095   -23.54736    -1.41696    -6.38299    -1.76223
  n-local    -5.38427    -5.71808    -5.91562    -0.09976    -0.44938    -0.12407
  augment     0.27583     0.25074     0.23589    -0.00749    -0.03374    -0.00932
  Kinetic    20.67501    18.17337    16.69266    -0.74755    -3.36767    -0.92972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02737    -0.03089    -0.03289    -0.00102    -0.00457    -0.00127
  in kB      -0.04385    -0.04949    -0.05270    -0.00164    -0.00733    -0.00203
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.040      -0.003      -0.019       0.011      -0.047      -0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.349E+01 -.127E+02 -.157E+02   0.436E+01 0.158E+02 0.196E+02   -.862E+00 -.312E+01 -.388E+01   -.161E-04 -.645E-04 -.771E-04
   0.349E+01 0.127E+02 0.157E+02   -.436E+01 -.158E+02 -.196E+02   0.862E+00 0.312E+01 0.388E+01   -.169E-04 -.602E-04 -.877E-04
 -----------------------------------------------------------------------------------------------
   0.444E-04 0.170E-03 0.225E-03   0.000E+00 0.000E+00 0.000E+00   0.381E-05 0.167E-04 0.257E-04   -.330E-04 -.125E-03 -.165E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06392      5.23154      5.28797        -0.000607     -0.001637     -0.002150
      4.93608      4.76846      4.71203         0.000622      0.001699      0.002236
 -----------------------------------------------------------------------------------
    total drift:                                0.000015      0.000062      0.000086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245734 eV

  energy  without entropy=       -6.77245734  energy(sigma->0) =       -6.77245734
 d Force = 0.5215018E-06[ 0.233E-06, 0.810E-06]  d Energy = 0.1050104E-05-0.529E-06
 d Force = 0.3714865E-05[ 0.431E-02,-0.431E-02]  d Ewald  = 0.3715265E-05-0.401E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1589: real time      0.1589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772457  see above
  kinetic energy EKIN   =         0.026122
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.13 K)
  nose potential ES     =        -0.001860
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0730: real time      0.0730
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3770: real time      1.3790


--------------------------------------- Ionic step      184  -------------------------------------------




--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0770
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1213: real time      0.1213
    MIXING:  cpu time      0.1229: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4380: real time      0.4382

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1283799E-05  (-0.1104612E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418917 magnetization 

 Broyden mixing:
  rms(total) = 0.42311E-04    rms(broyden)= 0.42229E-04
  rms(prec ) = 0.54590E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534352
  -Hartree energ DENC   =       -27.44111733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254355
  PAW double counting   =        23.35194286      -23.40333251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152494
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245841 eV

  energy without entropy =       -6.77245841  energy(sigma->0) =       -6.77245841


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0569
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1664: real time      0.1664

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1710340E-06  (-0.3409209E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534352
  -Hartree energ DENC   =       -27.44116642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254958
  PAW double counting   =        23.35201247      -23.40340228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148188
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245858 eV

  energy without entropy =       -6.77245858  energy(sigma->0) =       -6.77245858


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3926     alpha+bet : -0.0552

 val. band max:      -10.3057409403   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1767243080   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1290166323
 Fermi energy:       -10.2278591820

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1767      0.00000
      3       0.3788      0.00000
      4       0.9504      0.00000
      5       0.9562      0.00000
      6       1.3408      0.00000
      7       1.3570      0.00000
      8       1.3783      0.00000
      9       1.9014      0.00000
     10       2.2405      0.00000
     11       2.2578      0.00000
     12       2.6964      0.00000
     13       2.7185      0.00000
     14       2.7370      0.00000
     15       2.8417      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
 -2.342  -4.036   0.006   0.007   0.002
 -4.036  -6.870   0.011   0.014   0.003
  0.006   0.011  -0.331   0.009   0.002
  0.007   0.014   0.009  -0.327   0.003
  0.002   0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.236  -0.281  -0.065
 -0.410   0.058   0.033   0.040   0.009
 -0.236   0.033   0.019   0.023   0.005
 -0.281   0.040   0.023   0.027   0.006
 -0.065   0.009   0.005   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1514: real time      0.1515
    FORLOC:  cpu time      0.0106: real time      0.0106
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1236: real time      0.1236
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.14519     4.97699     8.21354     2.11731     9.14130     2.52289
  Hartree     8.46372     9.29897     9.67854     0.24385     1.05277     0.29056
  E(xc)      -5.97176    -5.89032    -5.85331     0.02433     0.10504     0.02899
  Local     -15.93863   -20.97493   -23.26356    -1.48856    -6.42661    -1.77369
  n-local    -5.38566    -5.73647    -5.89585    -0.10481    -0.45245    -0.12488
  augment     0.27572     0.24938     0.23736    -0.00787    -0.03396    -0.00938
  Kinetic    20.66467    18.03558    16.84085    -0.78533    -3.39069    -0.93576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02739    -0.03105    -0.03268    -0.00108    -0.00460    -0.00128
  in kB      -0.04388    -0.04975    -0.05236    -0.00173    -0.00738    -0.00205
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.005      -0.017       0.011      -0.047      -0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.358E+01 -.130E+02 -.155E+02   0.446E+01 0.162E+02 0.193E+02   -.884E+00 -.320E+01 -.381E+01   0.182E-04 0.679E-04 0.849E-04
   0.358E+01 0.130E+02 0.155E+02   -.446E+01 -.162E+02 -.193E+02   0.884E+00 0.320E+01 0.381E+01   0.191E-04 0.716E-04 0.953E-04
 -----------------------------------------------------------------------------------------------
   -.520E-04 -.193E-03 -.245E-03   0.000E+00 0.000E+00 0.000E+00   -.484E-05 -.194E-04 -.274E-04   0.374E-04 0.139E-03 0.180E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06551      5.23736      5.28283        -0.000651     -0.001758     -0.002238
      4.93449      4.76264      4.71717         0.000631      0.001684      0.002146
 -----------------------------------------------------------------------------------
    total drift:                               -0.000020     -0.000073     -0.000092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245858 eV

  energy  without entropy=       -6.77245858  energy(sigma->0) =       -6.77245858
 d Force = 0.8218951E-06[ 0.466E-06, 0.118E-05]  d Energy = 0.1236010E-05-0.414E-06
 d Force = 0.3152599E-05[ 0.428E-02,-0.427E-02]  d Ewald  = 0.3152872E-05-0.273E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1569: real time      0.1569


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772459  see above
  kinetic energy EKIN   =         0.025913
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.71 K)
  nose potential ES     =        -0.001651
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0744: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3661: real time      1.3679


--------------------------------------- Ionic step      185  -------------------------------------------




--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1227: real time      0.1227
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4392: real time      0.4393

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1502729E-05  (-0.1112838E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.36892E-04    rms(broyden)= 0.36794E-04
  rms(prec ) = 0.55078E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534094
  -Hartree energ DENC   =       -27.44111959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254897
  PAW double counting   =        23.35338703      -23.40477678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152391
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245691 eV

  energy without entropy =       -6.77245691  energy(sigma->0) =       -6.77245691


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1654: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5500433E-06  (-0.3139213E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534094
  -Hartree energ DENC   =       -27.44096666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252457
  PAW double counting   =        23.35312935      -23.40451819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61165390
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245746 eV

  energy without entropy =       -6.77245746  energy(sigma->0) =       -6.77245746


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5946       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3942     alpha+bet : -0.0552

 val. band max:      -10.3058269495   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1788824000   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1269445496
 Fermi energy:       -10.2279296088

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1789      0.00000
      3       0.3789      0.00000
      4       0.9511      0.00000
      5       0.9582      0.00000
      6       1.3340      0.00000
      7       1.3613      0.00000
      8       1.3709      0.00000
      9       1.8909      0.00000
     10       2.2464      0.00000
     11       2.2564      0.00000
     12       2.6974      0.00000
     13       2.7162      0.00000
     14       2.7426      0.00000
     15       2.8308      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
 -2.342  -4.036   0.006   0.007   0.002
 -4.036  -6.870   0.012   0.013   0.003
  0.006   0.012  -0.330   0.010   0.002
  0.007   0.013   0.010  -0.328   0.003
  0.002   0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.241  -0.275  -0.067
 -0.410   0.058   0.034   0.039   0.009
 -0.241   0.034   0.020   0.023   0.006
 -0.275   0.039   0.023   0.026   0.006
 -0.067   0.009   0.006   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1429: real time      0.1430
    FORLOC:  cpu time      0.0099: real time      0.0100
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1135: real time      0.1135
    FORHAR:  cpu time      0.0161: real time      0.0162
    MIXING:  cpu time      0.1235: real time      0.1236
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.11710     5.35099     7.81145     2.21932     9.18688     2.53466
  Hartree     8.46703     9.34286     9.63140     0.25560     1.05802     0.29192
  E(xc)      -5.97141    -5.88602    -5.85788     0.02550     0.10557     0.02913
  Local     -15.95851   -21.23942   -22.97925    -1.56028    -6.45867    -1.78197
  n-local    -5.38706    -5.75490    -5.87606    -0.10985    -0.45471    -0.12546
  augment     0.27562     0.24801     0.23884    -0.00825    -0.03413    -0.00942
  Kinetic    20.65435    17.89756    16.98933    -0.82316    -3.40760    -0.94013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02734    -0.03117    -0.03243    -0.00113    -0.00464    -0.00129
  in kB      -0.04380    -0.04994    -0.05195    -0.00181    -0.00743    -0.00207
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.007      -0.015       0.010      -0.047      -0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.367E+01 -.133E+02 -.152E+02   0.457E+01 0.166E+02 0.189E+02   -.905E+00 -.328E+01 -.374E+01   -.875E-05 -.238E-04 -.444E-04
   0.367E+01 0.133E+02 0.152E+02   -.457E+01 -.166E+02 -.189E+02   0.905E+00 0.328E+01 0.374E+01   -.239E-04 -.870E-04 -.893E-04
 -----------------------------------------------------------------------------------------------
   0.423E-04 0.147E-03 0.176E-03   0.000E+00 0.000E+00 0.000E+00   0.459E-05 0.150E-04 0.193E-04   -.327E-04 -.111E-03 -.134E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06706      5.24305      5.27759        -0.000649     -0.001773     -0.002162
      4.93294      4.75695      4.72241         0.000663      0.001825      0.002224
 -----------------------------------------------------------------------------------
    total drift:                                0.000014      0.000052      0.000062


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245746 eV

  energy  without entropy=       -6.77245746  energy(sigma->0) =       -6.77245746
 d Force = 0.9526555E-06[ 0.491E-06, 0.141E-05]  d Energy =-0.1123719E-05 0.208E-05
 d Force = 0.2579592E-05[ 0.425E-02,-0.424E-02]  d Ewald  = 0.2579734E-05-0.142E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1578: real time      0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772457  see above
  kinetic energy EKIN   =         0.025705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.29 K)
  nose potential ES     =        -0.001442
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748143 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0772: real time      0.0773
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3616: real time      1.3634


--------------------------------------- Ionic step      186  -------------------------------------------




--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1293: real time      0.1293
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4516: real time      0.4517

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1506277E-05  (-0.1148273E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418925 magnetization 

 Broyden mixing:
  rms(total) = 0.36553E-04    rms(broyden)= 0.36467E-04
  rms(prec ) = 0.64612E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533893
  -Hartree energ DENC   =       -27.44084494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30250968
  PAW double counting   =        23.35402749      -23.40541580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61175718
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245540 eV

  energy without entropy =       -6.77245540  energy(sigma->0) =       -6.77245540


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8707242E-06  (-0.4428039E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533893
  -Hartree energ DENC   =       -27.44111430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254755
  PAW double counting   =        23.35447805      -23.40586774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152520
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245627 eV

  energy without entropy =       -6.77245627  energy(sigma->0) =       -6.77245627


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3959     alpha+bet : -0.0552

 val. band max:      -10.3057625983   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1810371999   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1247253984
 Fermi energy:       -10.2278687019

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1810      0.00000
      3       0.3784      0.00000
      4       0.9498      0.00000
      5       0.9594      0.00000
      6       1.3304      0.00000
      7       1.3580      0.00000
      8       1.3707      0.00000
      9       1.8863      0.00000
     10       2.2486      0.00000
     11       2.2562      0.00000
     12       2.6963      0.00000
     13       2.7148      0.00000
     14       2.7446      0.00000
     15       2.8233      0.00000
     16       2.8594      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.006   0.007   0.002
 -4.036  -6.870   0.012   0.013   0.003
  0.006   0.012  -0.330   0.010   0.002
  0.007   0.013   0.010  -0.328   0.003
  0.002   0.003   0.002   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.247  -0.270  -0.068
 -0.410   0.058   0.035   0.038   0.010
 -0.247   0.035   0.021   0.023   0.006
 -0.270   0.038   0.023   0.025   0.006
 -0.068   0.010   0.006   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1480: real time      0.1481
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1122: real time      0.1123
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.08903     5.72502     7.40935     2.32128     9.21610     2.54193
  Hartree     8.47031     9.38671     9.58423     0.26734     1.06138     0.29275
  E(xc)      -5.97112    -5.88177    -5.86250     0.02667     0.10590     0.02921
  Local     -15.97835   -21.50389   -22.69490    -1.63196    -6.47920    -1.78709
  n-local    -5.38844    -5.77331    -5.85625    -0.11490    -0.45615    -0.12582
  augment     0.27551     0.24663     0.24032    -0.00863    -0.03424    -0.00945
  Kinetic    20.64396    17.75946    17.13775    -0.86098    -3.41844    -0.94283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02741    -0.03139    -0.03226    -0.00117    -0.00465    -0.00130
  in kB      -0.04391    -0.05030    -0.05169    -0.00188    -0.00746    -0.00208
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.009      -0.014       0.009      -0.047      -0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.375E+01 -.136E+02 -.149E+02   0.467E+01 0.169E+02 0.186E+02   -.925E+00 -.335E+01 -.367E+01   -.247E-05 0.583E-05 -.187E-04
   0.375E+01 0.136E+02 0.149E+02   -.467E+01 -.169E+02 -.186E+02   0.925E+00 0.335E+01 0.367E+01   -.528E-05 -.204E-04 -.545E-05
 -----------------------------------------------------------------------------------------------
   0.106E-04 0.237E-04 0.345E-04   0.000E+00 0.000E+00 0.000E+00   0.135E-05 0.945E-06 0.364E-05   -.774E-05 -.146E-04 -.241E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06857      5.24861      5.27224        -0.000666     -0.001860     -0.002162
      4.93143      4.75139      4.72776         0.000670      0.001870      0.002176
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000010      0.000014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245627 eV

  energy  without entropy=       -6.77245627  energy(sigma->0) =       -6.77245627
 d Force = 0.9329634E-06[ 0.417E-06, 0.145E-05]  d Energy =-0.1185596E-05 0.212E-05
 d Force = 0.2000289E-05[ 0.421E-02,-0.421E-02]  d Ewald  = 0.2010163E-05-0.987E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772456  see above
  kinetic energy EKIN   =         0.025500
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.91 K)
  nose potential ES     =        -0.001234
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748141 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      0.0748: real time      0.0748
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3744: real time      1.3759


--------------------------------------- Ionic step      187  -------------------------------------------




--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0786
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1220: real time      0.1221
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4451: real time      0.4453

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1411891E-05  (-0.9368581E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.30788E-04    rms(broyden)= 0.30685E-04
  rms(prec ) = 0.55879E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533751
  -Hartree energ DENC   =       -27.44142868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258726
  PAW double counting   =        23.35537328      -23.40676430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61124832
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245681 eV

  energy without entropy =       -6.77245681  energy(sigma->0) =       -6.77245681


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0428: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1651: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7035737E-06  (-0.6512110E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533751
  -Hartree energ DENC   =       -27.44127539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256339
  PAW double counting   =        23.35503060      -23.40642062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137944
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245752 eV

  energy without entropy =       -6.77245752  energy(sigma->0) =       -6.77245752


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3907     alpha+bet : -0.0552

 val. band max:      -10.3056897184   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1771997650   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1284899534
 Fermi energy:       -10.2277530553

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1772      0.00000
      3       0.3776      0.00000
      4       0.9503      0.00000
      5       0.9615      0.00000
      6       1.3362      0.00000
      7       1.3617      0.00000
      8       1.3798      0.00000
      9       1.8919      0.00000
     10       2.2581      0.00000
     11       2.2658      0.00000
     12       2.6975      0.00000
     13       2.7155      0.00000
     14       2.7486      0.00000
     15       2.8257      0.00000
     16       2.8667      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.006   0.006   0.002
 -4.036  -6.870   0.012   0.013   0.003
  0.006   0.012  -0.330   0.010   0.003
  0.006   0.013   0.010  -0.329   0.003
  0.002   0.003   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.252  -0.265  -0.070
 -0.410   0.058   0.036   0.037   0.010
 -0.252   0.036   0.022   0.023   0.006
 -0.265   0.037   0.023   0.024   0.006
 -0.070   0.010   0.006   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1501: real time      0.1501
    FORLOC:  cpu time      0.0095: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1214: real time      0.1214
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1242: real time      0.1242
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.06103     6.09844     7.00793     2.42305     9.22910     2.54476
  Hartree     8.47357     9.43048     9.53713     0.27906     1.06288     0.29308
  E(xc)      -5.97081    -5.87752    -5.86711     0.02784     0.10605     0.02924
  Local     -15.99814   -21.76790   -22.41101    -1.70350    -6.48832    -1.78907
  n-local    -5.38981    -5.79168    -5.83647    -0.11994    -0.45679    -0.12596
  augment     0.27540     0.24525     0.24182    -0.00901    -0.03430    -0.00947
  Kinetic    20.63354    17.62155    17.28586    -0.89872    -3.42325    -0.94387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02753    -0.03164    -0.03212    -0.00122    -0.00463    -0.00129
  in kB      -0.04410    -0.05070    -0.05146    -0.00195    -0.00741    -0.00207
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.012      -0.012       0.009      -0.047      -0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.383E+01 -.139E+02 -.146E+02   0.477E+01 0.173E+02 0.182E+02   -.945E+00 -.343E+01 -.360E+01   0.115E-05 0.186E-04 0.417E-05
   0.383E+01 0.139E+02 0.146E+02   -.477E+01 -.173E+02 -.182E+02   0.945E+00 0.343E+01 0.360E+01   0.102E-04 0.349E-04 0.581E-04
 -----------------------------------------------------------------------------------------------
   -.194E-04 -.773E-04 -.825E-04   0.000E+00 0.000E+00 0.000E+00   -.152E-05 -.762E-05 -.838E-05   0.114E-04 0.535E-04 0.623E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07005      5.25404      5.26680        -0.000673     -0.001911     -0.002080
      4.92995      4.74596      4.73320         0.000663      0.001879      0.002051
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000031     -0.000029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245752 eV

  energy  without entropy=       -6.77245752  energy(sigma->0) =       -6.77245752
 d Force = 0.6539533E-06[-0.685E-07, 0.138E-05]  d Energy = 0.1244741E-05-0.591E-06
 d Force = 0.1419148E-05[ 0.418E-02,-0.417E-02]  d Ewald  = 0.1419033E-05 0.115E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1553


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772458  see above
  kinetic energy EKIN   =         0.025303
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.62 K)
  nose potential ES     =        -0.001033
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748141 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0776: real time      0.0776
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3822: real time      1.3845


--------------------------------------- Ionic step      188  -------------------------------------------




--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0499: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1212
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4352: real time      0.4355

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4213817E-05  (-0.7416617E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.80189E-05    rms(broyden)= 0.76259E-05
  rms(prec ) = 0.15660E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533667
  -Hartree energ DENC   =       -27.44125024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254358
  PAW double counting   =        23.35461020      -23.40599875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138890
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246103 eV

  energy without entropy =       -6.77246103  energy(sigma->0) =       -6.77246103


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1732: real time      0.1733

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6202543E-07  (-0.1851795E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533667
  -Hartree energ DENC   =       -27.44123093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254178
  PAW double counting   =        23.35466172      -23.40605047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140628
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246109 eV

  energy without entropy =       -6.77246109  energy(sigma->0) =       -6.77246109


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3734     alpha+bet : -0.0552

 val. band max:      -10.3057031411   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1627395947   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1429635464
 Fermi energy:       -10.2276993316

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1627      0.00000
      3       0.3779      0.00000
      4       0.9556      0.00000
      5       0.9661      0.00000
      6       1.3547      0.00000
      7       1.3791      0.00000
      8       1.3970      0.00000
      9       1.9239      0.00000
     10       2.2842      0.00000
     11       2.2932      0.00000
     12       2.7082      0.00000
     13       2.7240      0.00000
     14       2.7592      0.00000
     15       2.8441      0.00000
     16       2.8780      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.006   0.006   0.002
 -4.036  -6.870   0.013   0.013   0.003
  0.006   0.013  -0.329   0.010   0.003
  0.006   0.013   0.010  -0.329   0.003
  0.002   0.003   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.257  -0.259  -0.071
 -0.410   0.058   0.036   0.037   0.010
 -0.257   0.036   0.023   0.023   0.006
 -0.259   0.037   0.023   0.023   0.006
 -0.071   0.010   0.006   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1475: real time      0.1476
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1239: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.03314     6.47065     6.60783     2.52443     9.22606     2.54318
  Hartree     8.47685     9.47413     9.49022     0.29074     1.06253     0.29290
  E(xc)      -5.97047    -5.87323    -5.87166     0.02901     0.10602     0.02922
  Local     -16.01786   -22.03111   -22.12811    -1.77478    -6.48620    -1.78796
  n-local    -5.39119    -5.81002    -5.81677    -0.12496    -0.45664    -0.12589
  augment     0.27530     0.24385     0.24333    -0.00939    -0.03429    -0.00946
  Kinetic    20.62328    17.48420    17.43356    -0.93633    -3.42213    -0.94329
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02749    -0.03179    -0.03187    -0.00128    -0.00465    -0.00130
  in kB      -0.04404    -0.05094    -0.05106    -0.00205    -0.00746    -0.00208
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.014      -0.010       0.008      -0.046      -0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.391E+01 -.142E+02 -.143E+02   0.487E+01 0.177E+02 0.178E+02   -.964E+00 -.350E+01 -.352E+01   -.196E-05 -.364E-05 -.281E-05
   0.391E+01 0.142E+02 0.143E+02   -.487E+01 -.177E+02 -.178E+02   0.964E+00 0.350E+01 0.352E+01   -.671E-05 -.250E-04 -.209E-04
 -----------------------------------------------------------------------------------------------
   0.114E-04 0.363E-04 0.326E-04   0.000E+00 0.000E+00 0.000E+00   0.174E-05 0.440E-05 0.322E-05   -.867E-05 -.286E-04 -.237E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07149      5.25934      5.26126        -0.000688     -0.001987     -0.002016
      4.92851      4.74066      4.73874         0.000692      0.001999      0.002028
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000012      0.000012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246109 eV

  energy  without entropy=       -6.77246109  energy(sigma->0) =       -6.77246109
 d Force = 0.7339000E-07[-0.720E-06, 0.867E-06]  d Energy = 0.3572268E-05-0.350E-05
 d Force = 0.8402775E-06[ 0.414E-02,-0.414E-02]  d Ewald  = 0.8400451E-06 0.232E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1582: real time      0.1584


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772461  see above
  kinetic energy EKIN   =         0.025115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.44 K)
  nose potential ES     =        -0.000840
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0758: real time      0.0758
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3679: real time      1.3699


--------------------------------------- Ionic step      189  -------------------------------------------




--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0771
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1214: real time      0.1215
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4380: real time      0.4381

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3381898E-05  (-0.7118043E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418920 magnetization 

 Broyden mixing:
  rms(total) = 0.23142E-04    rms(broyden)= 0.23022E-04
  rms(prec ) = 0.51468E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533640
  -Hartree energ DENC   =       -27.44128054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253932
  PAW double counting   =        23.35417284      -23.40556138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61135072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245764 eV

  energy without entropy =       -6.77245764  energy(sigma->0) =       -6.77245764


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1650: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5040934E-06  (-0.1296785E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418920 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533640
  -Hartree energ DENC   =       -27.44140179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255934
  PAW double counting   =        23.35445208      -23.40584149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61124912
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245815 eV

  energy without entropy =       -6.77245815  energy(sigma->0) =       -6.77245815


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3808     alpha+bet : -0.0552

 val. band max:      -10.3056245613   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1700162986   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1356082627
 Fermi energy:       -10.2276885774

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3056      2.00000
      2      -0.1700      0.00000
      3       0.3776      0.00000
      4       0.9525      0.00000
      5       0.9609      0.00000
      6       1.3502      0.00000
      7       1.3651      0.00000
      8       1.3926      0.00000
      9       1.9178      0.00000
     10       2.2730      0.00000
     11       2.2833      0.00000
     12       2.7052      0.00000
     13       2.7225      0.00000
     14       2.7505      0.00000
     15       2.8372      0.00000
     16       2.8667      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.006   0.006   0.002
 -4.036  -6.870   0.013   0.012   0.004
  0.006   0.013  -0.329   0.010   0.003
  0.006   0.012   0.010  -0.330   0.003
  0.002   0.004   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.262  -0.254  -0.072
 -0.410   0.058   0.037   0.036   0.010
 -0.262   0.037   0.024   0.023   0.007
 -0.254   0.036   0.023   0.022   0.006
 -0.072   0.010   0.007   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1452: real time      0.1452
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1143: real time      0.1143
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1223: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.00541     6.84108     6.20966     2.62530     9.20716     2.53725
  Hartree     8.48009     9.51755     9.44351     0.30235     1.06035     0.29221
  E(xc)      -5.97018    -5.86902    -5.87624     0.03017     0.10580     0.02916
  Local     -16.03746   -22.29302   -21.84654    -1.84569    -6.47290    -1.78379
  n-local    -5.39255    -5.82825    -5.79716    -0.12995    -0.45571    -0.12559
  augment     0.27519     0.24245     0.24483    -0.00977    -0.03422    -0.00943
  Kinetic    20.61300    17.34744    17.58048    -0.97375    -3.41511    -0.94109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02757    -0.03203    -0.03171    -0.00134    -0.00463    -0.00129
  in kB      -0.04417    -0.05131    -0.05081    -0.00214    -0.00742    -0.00206
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.016      -0.009       0.007      -0.046      -0.013

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.398E+01 -.145E+02 -.140E+02   0.497E+01 0.180E+02 0.174E+02   -.983E+00 -.357E+01 -.345E+01   -.206E-05 -.201E-04 -.493E-05
   0.398E+01 0.145E+02 0.140E+02   -.497E+01 -.180E+02 -.174E+02   0.983E+00 0.357E+01 0.345E+01   0.339E-05 0.139E-04 -.548E-05
 -----------------------------------------------------------------------------------------------
   0.191E-05 0.883E-05 0.154E-04   0.000E+00 0.000E+00 0.000E+00   -.117E-06 -.373E-07 0.227E-05   0.133E-05 -.618E-05 -.104E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07289      5.26451      5.25563        -0.000701     -0.002048     -0.001942
      4.92711      4.73549      4.74437         0.000705      0.002051      0.001949
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000003      0.000007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245815 eV

  energy  without entropy=       -6.77245815  energy(sigma->0) =       -6.77245815
 d Force =-0.5136711E-06[-0.125E-05, 0.224E-06]  d Energy =-0.2939830E-05 0.243E-05
 d Force = 0.2668126E-06[ 0.411E-02,-0.411E-02]  d Ewald  = 0.2664590E-06 0.354E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1562: real time      0.1563


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772458  see above
  kinetic energy EKIN   =         0.024940
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.41 K)
  nose potential ES     =        -0.000660
  nose kinetic   EPS    =         0.000035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748143 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0795: real time      0.0796
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3638: real time      1.3653


--------------------------------------- Ionic step      190  -------------------------------------------




--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1228: real time      0.1228
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4375: real time      0.4377

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5871154E-05  (-0.8331237E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.26679E-04    rms(broyden)= 0.26572E-04
  rms(prec ) = 0.81666E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533670
  -Hartree energ DENC   =       -27.44155197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258273
  PAW double counting   =        23.35398824      -23.40537857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61111534
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245177 eV

  energy without entropy =       -6.77245177  energy(sigma->0) =       -6.77245177


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1322: real time      0.1322
    MIXING:  cpu time      0.1237: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4231: real time      0.4231

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1180927E-05  (-0.1954688E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.16629E-04    rms(broyden)= 0.16621E-04
  rms(prec ) = 0.69158E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1849
  1.1849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533670
  -Hartree energ DENC   =       -27.44139250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256065
  PAW double counting   =        23.35372186      -23.40511134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61125477
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245295 eV

  energy without entropy =       -6.77245295  energy(sigma->0) =       -6.77245295


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1287: real time      0.1288
    MIXING:  cpu time      0.1242: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      0.4265: real time      0.4267

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2086103E-05  (-0.9971295E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.11767E-04    rms(broyden)= 0.11767E-04
  rms(prec ) = 0.52209E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2081
  1.0652  3.3510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533670
  -Hartree energ DENC   =       -27.44133698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255560
  PAW double counting   =        23.35375132      -23.40514055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61130756
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245504 eV

  energy without entropy =       -6.77245504  energy(sigma->0) =       -6.77245504


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0501: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1235: real time      0.1235
    MIXING:  cpu time      0.1241: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      0.4213: real time      0.4216

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4461286E-05  (-0.1410601E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.79309E-05    rms(broyden)= 0.79307E-05
  rms(prec ) = 0.98120E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3192
  6.7908  1.0252  2.1416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533670
  -Hartree energ DENC   =       -27.44120646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254645
  PAW double counting   =        23.35384554      -23.40523458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143359
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245950 eV

  energy without entropy =       -6.77245950  energy(sigma->0) =       -6.77245950


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1723: real time      0.1724

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1738188E-06  (-0.6110135E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533670
  -Hartree energ DENC   =       -27.44120565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254706
  PAW double counting   =        23.35385625      -23.40524562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143484
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245967 eV

  energy without entropy =       -6.77245967  energy(sigma->0) =       -6.77245967


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3759     alpha+bet : -0.0552

 val. band max:      -10.3057174190   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1640300705   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1416873485
 Fermi energy:       -10.2277365052

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1640      0.00000
      3       0.3776      0.00000
      4       0.9555      0.00000
      5       0.9653      0.00000
      6       1.3677      0.00000
      7       1.3738      0.00000
      8       1.3876      0.00000
      9       1.9112      0.00000
     10       2.2808      0.00000
     11       2.2867      0.00000
     12       2.7014      0.00000
     13       2.7215      0.00000
     14       2.7561      0.00000
     15       2.8601      0.00000
     16       2.8742      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.006   0.006   0.002
 -4.036  -6.870   0.013   0.012   0.004
  0.006   0.013  -0.329   0.010   0.003
  0.006   0.012   0.010  -0.330   0.003
  0.002   0.004   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.267  -0.248  -0.074
 -0.410   0.058   0.038   0.035   0.010
 -0.267   0.038   0.025   0.023   0.007
 -0.248   0.035   0.023   0.021   0.006
 -0.074   0.010   0.007   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1505: real time      0.1506
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1121: real time      0.1122
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.97787     7.20921     5.81399     2.72549     9.17258     2.52702
  Hartree     8.48333     9.56075     9.39712     0.31389     1.05637     0.29104
  E(xc)      -5.96984    -5.86479    -5.88075     0.03132     0.10540     0.02904
  Local     -16.05695   -22.55336   -21.56678    -1.91613    -6.44860    -1.77661
  n-local    -5.39392    -5.84639    -5.77768    -0.13491    -0.45400    -0.12509
  augment     0.27508     0.24107     0.24631    -0.01014    -0.03408    -0.00939
  Kinetic    20.60288    17.21157    17.72659    -1.01091    -3.40229    -0.93729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02755    -0.03220    -0.03144    -0.00139    -0.00461    -0.00128
  in kB      -0.04414    -0.05160    -0.05038    -0.00222    -0.00739    -0.00205
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.018      -0.007       0.007      -0.046      -0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.406E+01 -.147E+02 -.137E+02   0.506E+01 0.184E+02 0.170E+02   -.100E+01 -.364E+01 -.337E+01   -.165E-06 -.134E-06 0.918E-06
   0.406E+01 0.147E+02 0.137E+02   -.506E+01 -.184E+02 -.170E+02   0.100E+01 0.364E+01 0.337E+01   0.132E-06 0.785E-06 0.172E-09
 -----------------------------------------------------------------------------------------------
   0.436E-06 0.918E-06 0.264E-06   0.000E+00 0.000E+00 0.000E+00   0.104E-06 0.902E-07 -.474E-07   -.333E-07 0.651E-06 0.918E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07426      5.26954      5.24991        -0.000722     -0.002108     -0.001867
      4.92574      4.73046      4.75009         0.000722      0.002109      0.001868
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245967 eV

  energy  without entropy=       -6.77245967  energy(sigma->0) =       -6.77245967
 d Force =-0.1084179E-05[-0.185E-05,-0.315E-06]  d Energy = 0.1526887E-05-0.261E-05
 d Force =-0.2972577E-06[ 0.409E-02,-0.409E-02]  d Ewald  =-0.2977237E-06 0.466E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1549: real time      0.1551


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772460  see above
  kinetic energy EKIN   =         0.024779
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.55 K)
  nose potential ES     =        -0.000494
  nose kinetic   EPS    =         0.000029
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 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      0.0754: real time      0.0754
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      2.6402: real time      2.6425


--------------------------------------- Ionic step      191  -------------------------------------------




--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1220: real time      0.1220
    MIXING:  cpu time      0.1209: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4341: real time      0.4342

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1808253E-04  (-0.1404471E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.23412E-04    rms(broyden)= 0.23326E-04
  rms(prec ) = 0.10134E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533756
  -Hartree energ DENC   =       -27.44076513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253685
  PAW double counting   =        23.35302346      -23.40441275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61184785
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244142 eV

  energy without entropy =       -6.77244142  energy(sigma->0) =       -6.77244142


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1289: real time      0.1289
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4163: real time      0.4165

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2481828E-05  (-0.8952878E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.20238E-04    rms(broyden)= 0.20233E-04
  rms(prec ) = 0.89616E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1530
  2.1530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533756
  -Hartree energ DENC   =       -27.44085645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254338
  PAW double counting   =        23.35307819      -23.40446774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61176527
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244390 eV

  energy without entropy =       -6.77244390  energy(sigma->0) =       -6.77244390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1307: real time      0.1307
    MIXING:  cpu time      0.1248: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      0.4295: real time      0.4296

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1288033E-04  (-0.3064649E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.84030E-05    rms(broyden)= 0.84022E-05
  rms(prec ) = 0.17477E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1953
  1.1763  5.2144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533756
  -Hartree energ DENC   =       -27.44124926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255883
  PAW double counting   =        23.35297306      -23.40436340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140001
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245678 eV

  energy without entropy =       -6.77245678  energy(sigma->0) =       -6.77245678


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1286: real time      0.1287
    MIXING:  cpu time      0.1247: real time      0.1247
    --------------------------------------------
      LOOP:  cpu time      0.4255: real time      0.4257

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1157805E-05  (-0.3132776E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.53488E-05    rms(broyden)= 0.53486E-05
  rms(prec ) = 0.66814E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.1270
  8.7434  1.0008  2.6369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533756
  -Hartree energ DENC   =       -27.44126325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255483
  PAW double counting   =        23.35287552      -23.40426547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138356
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245794 eV

  energy without entropy =       -6.77245794  energy(sigma->0) =       -6.77245794


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1798: real time      0.1800

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6648374E-07  (-0.9048051E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533756
  -Hartree energ DENC   =       -27.44119631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254504
  PAW double counting   =        23.35280213      -23.40419143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144142
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245800 eV

  energy without entropy =       -6.77245800  energy(sigma->0) =       -6.77245800


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3731     alpha+bet : -0.0552

 val. band max:      -10.3057207101   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1618586198   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1438620902
 Fermi energy:       -10.2277255600

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1619      0.00000
      3       0.3791      0.00000
      4       0.9565      0.00000
      5       0.9610      0.00000
      6       1.3709      0.00000
      7       1.3752      0.00000
      8       1.3928      0.00000
      9       1.9317      0.00000
     10       2.2712      0.00000
     11       2.2888      0.00000
     12       2.7085      0.00000
     13       2.7251      0.00000
     14       2.7494      0.00000
     15       2.8634      0.00000
     16       2.8766      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.007   0.006   0.002
 -4.036  -6.870   0.013   0.012   0.004
  0.007   0.013  -0.328   0.009   0.003
  0.006   0.012   0.009  -0.330   0.003
  0.002   0.004   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.272  -0.242  -0.075
 -0.410   0.058   0.038   0.034   0.011
 -0.272   0.038   0.026   0.023   0.007
 -0.242   0.034   0.023   0.020   0.006
 -0.075   0.011   0.007   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1384: real time      0.1384
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1142: real time      0.1142
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1230: real time      0.1230
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.95057     7.57454     5.42137     2.82488     9.12254     2.51256
  Hartree     8.48654     9.60359     9.35108     0.32534     1.05061     0.28937
  E(xc)      -5.96953    -5.86061    -5.88524     0.03246     0.10483     0.02887
  Local     -16.07626   -22.81169   -21.28914    -1.98600    -6.41342    -1.76644
  n-local    -5.39527    -5.86438    -5.75834    -0.13983    -0.45152    -0.12437
  augment     0.27498     0.23971     0.24776    -0.01050    -0.03390    -0.00934
  Kinetic    20.59280    17.07671    17.87153    -1.04778    -3.38373    -0.93193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02756    -0.03238    -0.03125    -0.00143    -0.00459    -0.00128
  in kB      -0.04416    -0.05188    -0.05007    -0.00229    -0.00735    -0.00205
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.020      -0.005       0.006      -0.045      -0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.413E+01 -.150E+02 -.133E+02   0.515E+01 0.187E+02 0.166E+02   -.102E+01 -.370E+01 -.329E+01   0.892E-06 0.320E-05 0.285E-05
   0.413E+01 0.150E+02 0.133E+02   -.515E+01 -.187E+02 -.166E+02   0.102E+01 0.370E+01 0.329E+01   -.242E-06 -.853E-06 -.477E-06
 -----------------------------------------------------------------------------------------------
   -.730E-06 -.194E-05 -.182E-05   0.000E+00 0.000E+00 0.000E+00   -.103E-06 -.183E-06 -.213E-06   0.650E-06 0.234E-05 0.237E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07559      5.27445      5.24411        -0.000747     -0.002143     -0.001771
      4.92441      4.72555      4.75589         0.000747      0.002143      0.001771
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245800 eV

  energy  without entropy=       -6.77245800  energy(sigma->0) =       -6.77245800
 d Force =-0.1686911E-05[-0.245E-05,-0.923E-06]  d Energy =-0.1669901E-05-0.170E-07
 d Force =-0.8493600E-06[ 0.406E-02,-0.406E-02]  d Ewald  =-0.8597286E-06 0.104E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1574: real time      0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772458  see above
  kinetic energy EKIN   =         0.024636
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.89 K)
  nose potential ES     =        -0.000346
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0737: real time      0.0737
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      2.6338: real time      2.6359


--------------------------------------- Ionic step      192  -------------------------------------------




--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0690: real time      0.0692
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1210: real time      0.1211
    MIXING:  cpu time      0.1166: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time      0.4324: real time      0.4328

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4122788E-05  (-0.7562356E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.10181E-04    rms(broyden)= 0.99180E-05
  rms(prec ) = 0.34301E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533895
  -Hartree energ DENC   =       -27.44139131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255839
  PAW double counting   =        23.35152142      -23.40291093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61125676
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245382 eV

  energy without entropy =       -6.77245382  energy(sigma->0) =       -6.77245382


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1630: real time      0.1631

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3094036E-06  (-0.6897309E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04533895
  -Hartree energ DENC   =       -27.44135675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255509
  PAW double counting   =        23.35152899      -23.40291839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61128845
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245413 eV

  energy without entropy =       -6.77245413  energy(sigma->0) =       -6.77245413


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3789     alpha+bet : -0.0552

 val. band max:      -10.3056442246   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1678903025   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1377539221
 Fermi energy:       -10.2276866645

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3056      2.00000
      2      -0.1679      0.00000
      3       0.3785      0.00000
      4       0.9538      0.00000
      5       0.9596      0.00000
      6       1.3530      0.00000
      7       1.3678      0.00000
      8       1.3939      0.00000
      9       1.9225      0.00000
     10       2.2731      0.00000
     11       2.2855      0.00000
     12       2.7079      0.00000
     13       2.7250      0.00000
     14       2.7483      0.00000
     15       2.8395      0.00000
     16       2.8703      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.007   0.006   0.002
 -4.036  -6.870   0.013   0.011   0.004
  0.007   0.013  -0.328   0.009   0.003
  0.006   0.011   0.009  -0.331   0.003
  0.002   0.004   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.277  -0.236  -0.076
 -0.410   0.058   0.039   0.033   0.011
 -0.277   0.039   0.026   0.023   0.007
 -0.236   0.033   0.023   0.019   0.006
 -0.076   0.011   0.007   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1339: real time      0.1340
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1102: real time      0.1103
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1156: real time      0.1157
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.92353     7.93659     5.03228     2.92333     9.05723     2.49391
  Hartree     8.48969     9.64602     9.30543     0.33668     1.04308     0.28722
  E(xc)      -5.96924    -5.85649    -5.88970     0.03359     0.10408     0.02866
  Local     -16.09536   -23.06767   -21.01400    -2.05521    -6.36750    -1.75333
  n-local    -5.39659    -5.88220    -5.73918    -0.14470    -0.44829    -0.12345
  augment     0.27488     0.23838     0.24919    -0.01087    -0.03365    -0.00928
  Kinetic    20.58277    16.94305    18.01509    -1.08429    -3.35950    -0.92501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02763    -0.03258    -0.03113    -0.00147    -0.00454    -0.00127
  in kB      -0.04427    -0.05219    -0.04988    -0.00236    -0.00728    -0.00204
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.022      -0.004       0.006      -0.045      -0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.420E+01 -.153E+02 -.130E+02   0.524E+01 0.190E+02 0.162E+02   -.104E+01 -.377E+01 -.321E+01   -.135E-05 -.179E-04 -.584E-05
   0.420E+01 0.153E+02 0.130E+02   -.524E+01 -.190E+02 -.162E+02   0.104E+01 0.377E+01 0.321E+01   0.308E-05 0.103E-04 -.122E-05
 -----------------------------------------------------------------------------------------------
   0.245E-06 0.984E-05 0.818E-05   0.000E+00 0.000E+00 0.000E+00   -.439E-06 0.112E-05 0.938E-06   0.173E-05 -.765E-05 -.706E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07688      5.27923      5.23821        -0.000781     -0.002144     -0.001659
      4.92312      4.72077      4.76179         0.000783      0.002147      0.001661
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000003      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245413 eV

  energy  without entropy=       -6.77245413  energy(sigma->0) =       -6.77245413
 d Force =-0.2246245E-05[-0.296E-05,-0.153E-05]  d Energy =-0.3879868E-05 0.163E-05
 d Force =-0.1386443E-05[ 0.404E-02,-0.404E-02]  d Ewald  =-0.1387128E-05 0.685E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1532: real time      0.1534


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772454  see above
  kinetic energy EKIN   =         0.024512
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.45 K)
  nose potential ES     =        -0.000218
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748144 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      0.0718: real time      0.0718
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3187: real time      1.3208


--------------------------------------- Ionic step      193  -------------------------------------------




--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0743
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1240: real time      0.1241
    MIXING:  cpu time      0.1162: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time      0.4288: real time      0.4289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2115167E-05  (-0.8649877E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.19734E-04    rms(broyden)= 0.19574E-04
  rms(prec ) = 0.32988E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534086
  -Hartree energ DENC   =       -27.44119337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253668
  PAW double counting   =        23.35034330      -23.40173152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143407
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245170 eV

  energy without entropy =       -6.77245170  energy(sigma->0) =       -6.77245170


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0427: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1628: real time      0.1630

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2790021E-06  (-0.4528765E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534086
  -Hartree energ DENC   =       -27.44122648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254219
  PAW double counting   =        23.35033282      -23.40172155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140626
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245198 eV

  energy without entropy =       -6.77245198  energy(sigma->0) =       -6.77245198


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3776     alpha+bet : -0.0552

 val. band max:      -10.3057031292   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1664920590   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1392110702
 Fermi energy:       -10.2277254720

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1665      0.00000
      3       0.3778      0.00000
      4       0.9547      0.00000
      5       0.9635      0.00000
      6       1.3556      0.00000
      7       1.3706      0.00000
      8       1.3946      0.00000
      9       1.9082      0.00000
     10       2.2839      0.00000
     11       2.2876      0.00000
     12       2.7003      0.00000
     13       2.7233      0.00000
     14       2.7569      0.00000
     15       2.8429      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
 -2.342  -4.036   0.007   0.006   0.002
 -4.036  -6.870   0.014   0.011   0.004
  0.007   0.014  -0.327   0.009   0.003
  0.006   0.011   0.009  -0.331   0.003
  0.002   0.004   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.282  -0.230  -0.078
 -0.410   0.058   0.040   0.033   0.011
 -0.282   0.040   0.027   0.022   0.008
 -0.230   0.033   0.022   0.018   0.006
 -0.078   0.011   0.008   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1369: real time      0.1369
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1104: real time      0.1104
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1156: real time      0.1156
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.89680     8.29492     4.64722     3.02072     8.97685     2.47113
  Hartree     8.49284     9.68806     9.26029     0.34789     1.03383     0.28460
  E(xc)      -5.96891    -5.85237    -5.89409     0.03471     0.10315     0.02840
  Local     -16.11427   -23.32108   -20.74172    -2.12368    -6.31099    -1.73732
  n-local    -5.39792    -5.89985    -5.72022    -0.14952    -0.44431    -0.12232
  augment     0.27477     0.23705     0.25058    -0.01123    -0.03335    -0.00920
  Kinetic    20.57295    16.81079    18.15728    -1.12042    -3.32968    -0.91656
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02760    -0.03272    -0.03092    -0.00153    -0.00451    -0.00126
  in kB      -0.04422    -0.05242    -0.04954    -0.00246    -0.00722    -0.00202
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.024      -0.002       0.005      -0.044      -0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.427E+01 -.155E+02 -.127E+02   0.533E+01 0.193E+02 0.158E+02   -.105E+01 -.383E+01 -.313E+01   0.588E-05 0.212E-04 0.269E-04
   0.427E+01 0.155E+02 0.127E+02   -.533E+01 -.193E+02 -.158E+02   0.105E+01 0.383E+01 0.313E+01   0.112E-05 0.109E-04 -.212E-05
 -----------------------------------------------------------------------------------------------
   -.954E-05 -.418E-04 -.328E-04   0.000E+00 0.000E+00 0.000E+00   -.489E-06 -.500E-05 -.321E-05   0.700E-05 0.321E-04 0.248E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07814      5.28388      5.23223        -0.000831     -0.002180     -0.001620
      4.92186      4.71612      4.76777         0.000828      0.002166      0.001609
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000015     -0.000011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245198 eV

  energy  without entropy=       -6.77245198  energy(sigma->0) =       -6.77245198
 d Force =-0.2526218E-05[-0.299E-05,-0.206E-05]  d Energy =-0.2145568E-05-0.381E-06
 d Force =-0.1905940E-05[ 0.402E-02,-0.402E-02]  d Ewald  =-0.1906725E-05 0.784E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1538: real time      0.1538


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772452  see above
  kinetic energy EKIN   =         0.024409
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.26 K)
  nose potential ES     =        -0.000112
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748144 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
    WAVPRE:  cpu time      0.0721: real time      0.0721
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3190: real time      1.3207


--------------------------------------- Ionic step      194  -------------------------------------------




--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1229: real time      0.1231
    MIXING:  cpu time      0.1153: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time      0.4277: real time      0.4281

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1709345E-05  (-0.8629434E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.30747E-04    rms(broyden)= 0.30675E-04
  rms(prec ) = 0.39571E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534326
  -Hartree energ DENC   =       -27.44141176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256995
  PAW double counting   =        23.34881257      -23.40020355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61124689
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244999 eV

  energy without entropy =       -6.77244999  energy(sigma->0) =       -6.77244999


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0645: real time      0.0646
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1622: real time      0.1623

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2024838E-06  (-0.1599087E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534326
  -Hartree energ DENC   =       -27.44132591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255834
  PAW double counting   =        23.34874315      -23.40013336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61132211
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245019 eV

  energy without entropy =       -6.77245019  energy(sigma->0) =       -6.77245019


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5941
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3771     alpha+bet : -0.0552

 val. band max:      -10.3056610574   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1657509526   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1399101048
 Fermi energy:       -10.2276809576

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1658      0.00000
      3       0.3784      0.00000
      4       0.9551      0.00000
      5       0.9629      0.00000
      6       1.3559      0.00000
      7       1.3725      0.00000
      8       1.3945      0.00000
      9       1.9140      0.00000
     10       2.2807      0.00000
     11       2.2867      0.00000
     12       2.7039      0.00000
     13       2.7245      0.00000
     14       2.7541      0.00000
     15       2.8436      0.00000
     16       2.8741      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.007   0.005   0.002
 -4.036  -6.870   0.014   0.011   0.004
  0.007   0.014  -0.327   0.009   0.003
  0.005   0.011   0.009  -0.332   0.003
  0.002   0.004   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.286  -0.224  -0.079
 -0.410   0.058   0.040   0.032   0.011
 -0.286   0.040   0.028   0.022   0.008
 -0.224   0.032   0.022   0.017   0.006
 -0.079   0.011   0.008   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1384: real time      0.1384
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1096: real time      0.1096
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1161: real time      0.1162
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.87041     8.64912     4.26663     3.11693     8.88160     2.44428
  Hartree     8.49592     9.72958     9.21564     0.35897     1.02286     0.28151
  E(xc)      -5.96864    -5.84835    -5.89845     0.03581     0.10206     0.02809
  Local     -16.13292   -23.57151   -20.47259    -2.19131    -6.24402    -1.71843
  n-local    -5.39921    -5.91729    -5.70147    -0.15428    -0.43960    -0.12099
  augment     0.27467     0.23576     0.25196    -0.01159    -0.03300    -0.00909
  Kinetic    20.56316    16.68002    18.29771    -1.15610    -3.29435    -0.90660
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02769    -0.03292    -0.03083    -0.00157    -0.00445    -0.00124
  in kB      -0.04437    -0.05274    -0.04939    -0.00252    -0.00713    -0.00199
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.026      -0.000       0.005      -0.044      -0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.434E+01 -.158E+02 -.124E+02   0.541E+01 0.197E+02 0.154E+02   -.107E+01 -.389E+01 -.305E+01   -.111E-04 -.547E-04 -.390E-04
   0.434E+01 0.158E+02 0.124E+02   -.541E+01 -.197E+02 -.154E+02   0.107E+01 0.389E+01 0.305E+01   0.331E-06 -.487E-05 -.107E-04
 -----------------------------------------------------------------------------------------------
   0.167E-04 0.785E-04 0.638E-04   0.000E+00 0.000E+00 0.000E+00   0.553E-06 0.876E-05 0.713E-05   -.108E-04 -.596E-04 -.497E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07937      5.28840      5.22616        -0.000831     -0.002107     -0.001586
      4.92063      4.71160      4.77384         0.000838      0.002135      0.001608
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000028      0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245019 eV

  energy  without entropy=       -6.77245019  energy(sigma->0) =       -6.77245019
 d Force =-0.1973486E-05[-0.185E-05,-0.210E-05]  d Energy =-0.1785864E-05-0.188E-06
 d Force =-0.2405851E-05[ 0.400E-02,-0.401E-02]  d Ewald  =-0.2406736E-05 0.885E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1523: real time      0.1523


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772450  see above
  kinetic energy EKIN   =         0.024330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.33 K)
  nose potential ES     =        -0.000030
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748144 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0718: real time      0.0718
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3163: real time      1.3181


--------------------------------------- Ionic step      195  -------------------------------------------




--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0741
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1198: real time      0.1198
    MIXING:  cpu time      0.1166: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time      0.4248: real time      0.4249

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2344092E-06  (-0.9092743E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.21986E-04    rms(broyden)= 0.21847E-04
  rms(prec ) = 0.27397E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534615
  -Hartree energ DENC   =       -27.44103514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252353
  PAW double counting   =        23.34694616      -23.39833415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158274
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244976 eV

  energy without entropy =       -6.77244976  energy(sigma->0) =       -6.77244976


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    SETDIJ:  cpu time      0.0644: real time      0.0645
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1623: real time      0.1624

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7365757E-07  (-0.7777388E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534615
  -Hartree energ DENC   =       -27.44111327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253469
  PAW double counting   =        23.34711065      -23.39849935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151512
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244983 eV

  energy without entropy =       -6.77244983  energy(sigma->0) =       -6.77244983


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3804     alpha+bet : -0.0552

 val. band max:      -10.3057575600   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1673137124   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1384438475
 Fermi energy:       -10.2277971715

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1673      0.00000
      3       0.3790      0.00000
      4       0.9547      0.00000
      5       0.9588      0.00000
      6       1.3594      0.00000
      7       1.3734      0.00000
      8       1.3811      0.00000
      9       1.9240      0.00000
     10       2.2602      0.00000
     11       2.2743      0.00000
     12       2.7067      0.00000
     13       2.7221      0.00000
     14       2.7453      0.00000
     15       2.8514      0.00000
     16       2.8706      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.007   0.005   0.002
 -4.036  -6.870   0.014   0.011   0.004
  0.007   0.014  -0.327   0.009   0.003
  0.005   0.011   0.009  -0.332   0.003
  0.002   0.004   0.003   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.291  -0.218  -0.080
 -0.410   0.058   0.041   0.031   0.011
 -0.291   0.041   0.029   0.022   0.008
 -0.218   0.031   0.022   0.016   0.006
 -0.080   0.011   0.008   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1378: real time      0.1379
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1099: real time      0.1099
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1172: real time      0.1173
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.84439     8.99879     3.89094     3.21185     8.77165     2.41340
  Hartree     8.49899     9.77063     9.17161     0.36990     1.01020     0.27795
  E(xc)      -5.96830    -5.84431    -5.90272     0.03691     0.10080     0.02773
  Local     -16.15135   -23.81882   -20.20696    -2.25805    -6.16675    -1.69673
  n-local    -5.40051    -5.93453    -5.68299    -0.15898    -0.43416    -0.11946
  augment     0.27456     0.23448     0.25333    -0.01195    -0.03259    -0.00897
  Kinetic    20.55364    16.55100    18.43648    -1.19131    -3.25359    -0.89515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02761    -0.03302    -0.03057    -0.00164    -0.00444    -0.00123
  in kB      -0.04423    -0.05290    -0.04898    -0.00262    -0.00711    -0.00196
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.042      -0.027       0.001       0.004      -0.043      -0.012

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.440E+01 -.160E+02 -.120E+02   0.549E+01 0.200E+02 0.150E+02   -.109E+01 -.395E+01 -.297E+01   0.150E-04 0.566E-04 0.422E-04
   0.440E+01 0.160E+02 0.120E+02   -.549E+01 -.200E+02 -.150E+02   0.109E+01 0.395E+01 0.297E+01   0.406E-05 0.185E-04 0.169E-04
 -----------------------------------------------------------------------------------------------
   -.268E-04 -.991E-04 -.783E-04   0.000E+00 0.000E+00 0.000E+00   -.249E-05 -.105E-04 -.882E-05   0.191E-04 0.750E-04 0.591E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08056      5.29280      5.22001        -0.000857     -0.002195     -0.001652
      4.91944      4.70720      4.77999         0.000846      0.002160      0.001624
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000035     -0.000028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244983 eV

  energy  without entropy=       -6.77244983  energy(sigma->0) =       -6.77244983
 d Force =-0.9990294E-06[-0.102E-05,-0.979E-06]  d Energy =-0.3632354E-06-0.636E-06
 d Force =-0.2883724E-05[ 0.399E-02,-0.400E-02]  d Ewald  =-0.2884696E-05 0.971E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1540: real time      0.1540


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772450  see above
  kinetic energy EKIN   =         0.024275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.70 K)
  nose potential ES     =         0.000028
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 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      0.0715: real time      0.0721
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3161: real time      1.3181


--------------------------------------- Ionic step      196  -------------------------------------------




--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0742
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1155: real time      0.1155
    MIXING:  cpu time      0.1172: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      0.4209: real time      0.4217

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1813201E-05  (-0.9420980E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.17296E-04    rms(broyden)= 0.17158E-04
  rms(prec ) = 0.28553E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534949
  -Hartree energ DENC   =       -27.44118841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255527
  PAW double counting   =        23.34589958      -23.39728991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146039
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244794 eV

  energy without entropy =       -6.77244794  energy(sigma->0) =       -6.77244794


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1635: real time      0.1636

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3101912E-06  (-0.7108234E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534949
  -Hartree energ DENC   =       -27.44114969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254815
  PAW double counting   =        23.34574133      -23.39713122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149274
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244825 eV

  energy without entropy =       -6.77244825  energy(sigma->0) =       -6.77244825


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5942
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3912     alpha+bet : -0.0552

 val. band max:      -10.3057463678   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1762451611   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1295012067
 Fermi energy:       -10.2278519618

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1762      0.00000
      3       0.3784      0.00000
      4       0.9521      0.00000
      5       0.9574      0.00000
      6       1.3422      0.00000
      7       1.3616      0.00000
      8       1.3733      0.00000
      9       1.9079      0.00000
     10       2.2393      0.00000
     11       2.2572      0.00000
     12       2.7012      0.00000
     13       2.7178      0.00000
     14       2.7407      0.00000
     15       2.8394      0.00000
     16       2.8595      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.007   0.005   0.002
 -4.036  -6.870   0.014   0.010   0.004
  0.007   0.014  -0.326   0.009   0.003
  0.005   0.010   0.009  -0.332   0.002
  0.002   0.004   0.003   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.295  -0.212  -0.081
 -0.410   0.058   0.042   0.030   0.011
 -0.295   0.042   0.030   0.022   0.008
 -0.212   0.030   0.022   0.016   0.006
 -0.081   0.011   0.008   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1428: real time      0.1429
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1097: real time      0.1097
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1174: real time      0.1174
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.81877     9.34354     3.52057     3.30537     8.64720     2.37854
  Hartree     8.50199     9.81106     9.12816     0.38067     0.99587     0.27394
  E(xc)      -5.96803    -5.84039    -5.90697     0.03798     0.09937     0.02733
  Local     -16.16946   -24.06260   -19.94506    -2.32380    -6.07925    -1.67222
  n-local    -5.40176    -5.95150    -5.66475    -0.16361    -0.42800    -0.11773
  augment     0.27447     0.23324     0.25470    -0.01229    -0.03214    -0.00884
  Kinetic    20.54415    16.42371    18.57319    -1.22600    -3.20742    -0.88222
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02767    -0.03320    -0.03041    -0.00168    -0.00437    -0.00120
  in kB      -0.04433    -0.05319    -0.04872    -0.00269    -0.00700    -0.00192
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.029       0.003       0.004      -0.042      -0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.447E+01 -.162E+02 -.117E+02   0.557E+01 0.202E+02 0.146E+02   -.110E+01 -.401E+01 -.288E+01   -.113E-04 -.349E-04 -.320E-04
   0.447E+01 0.162E+02 0.117E+02   -.557E+01 -.202E+02 -.146E+02   0.110E+01 0.401E+01 0.288E+01   -.838E-05 -.318E-04 -.189E-04
 -----------------------------------------------------------------------------------------------
   0.252E-04 0.893E-04 0.665E-04   0.000E+00 0.000E+00 0.000E+00   0.291E-05 0.950E-05 0.749E-05   -.197E-04 -.667E-04 -.509E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08171      5.29707      5.21377        -0.000830     -0.002161     -0.001628
      4.91829      4.70293      4.78623         0.000838      0.002193      0.001651
 -----------------------------------------------------------------------------------
    total drift:                                0.000008      0.000032      0.000023


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244825 eV

  energy  without entropy=       -6.77244825  energy(sigma->0) =       -6.77244825
 d Force =-0.9580358E-07[-0.618E-07,-0.130E-06]  d Energy =-0.1576667E-05 0.148E-05
 d Force =-0.3338123E-05[ 0.398E-02,-0.399E-02]  d Ewald  =-0.3339184E-05 0.106E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1530: real time      0.1530


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772448  see above
  kinetic energy EKIN   =         0.024245
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.35 K)
  nose potential ES     =         0.000059
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748143 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0718: real time      0.0718
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3188: real time      1.3209


--------------------------------------- Ionic step      197  -------------------------------------------




--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0745
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1182: real time      0.1182
    MIXING:  cpu time      0.1171: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time      0.4238: real time      0.4240

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5884803E-06  (-0.8095710E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.15326E-04    rms(broyden)= 0.15150E-04
  rms(prec ) = 0.32877E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535325
  -Hartree energ DENC   =       -27.44105492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253827
  PAW double counting   =        23.34378136      -23.39517059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158116
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244736 eV

  energy without entropy =       -6.77244736  energy(sigma->0) =       -6.77244736


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0419: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1623: real time      0.1629

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4529434E-06  (-0.3432568E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535325
  -Hartree energ DENC   =       -27.44108939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254164
  PAW double counting   =        23.34384637      -23.39523576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155035
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244781 eV

  energy without entropy =       -6.77244781  energy(sigma->0) =       -6.77244781


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3935     alpha+bet : -0.0552

 val. band max:      -10.3057751737   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785930148   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1271821589
 Fermi energy:       -10.2278892380

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1786      0.00000
      3       0.3780      0.00000
      4       0.9513      0.00000
      5       0.9582      0.00000
      6       1.3387      0.00000
      7       1.3579      0.00000
      8       1.3722      0.00000
      9       1.8989      0.00000
     10       2.2412      0.00000
     11       2.2549      0.00000
     12       2.6976      0.00000
     13       2.7164      0.00000
     14       2.7421      0.00000
     15       2.8351      0.00000
     16       2.8580      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.007   0.005   0.002
 -4.036  -6.870   0.015   0.010   0.004
  0.007   0.015  -0.326   0.009   0.004
  0.005   0.010   0.009  -0.333   0.002
  0.002   0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.299  -0.206  -0.082
 -0.410   0.058   0.042   0.029   0.012
 -0.299   0.042   0.031   0.021   0.008
 -0.206   0.029   0.021   0.015   0.006
 -0.082   0.012   0.008   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1477: real time      0.1477
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1095: real time      0.1095
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1165: real time      0.1166
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.79357     9.68299     3.15594     3.39740     8.50840     2.33976
  Hartree     8.50496     9.85088     9.08541     0.39127     0.97988     0.26947
  E(xc)      -5.96773    -5.83650    -5.91113     0.03904     0.09777     0.02689
  Local     -16.18729   -24.30265   -19.68723    -2.38850    -5.98168    -1.64496
  n-local    -5.40301    -5.96823    -5.64680    -0.16817    -0.42113    -0.11581
  augment     0.27437     0.23200     0.25607    -0.01263    -0.03162    -0.00869
  Kinetic    20.53488    16.29842    18.70783    -1.26014    -3.15594    -0.86783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02765    -0.03334    -0.03019    -0.00173    -0.00432    -0.00118
  in kB      -0.04429    -0.05341    -0.04837    -0.00277    -0.00691    -0.00189
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.031       0.005       0.003      -0.042      -0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.453E+01 -.165E+02 -.113E+02   0.564E+01 0.205E+02 0.141E+02   -.112E+01 -.406E+01 -.280E+01   0.101E-04 0.466E-04 0.273E-04
   0.453E+01 0.165E+02 0.113E+02   -.564E+01 -.205E+02 -.141E+02   0.112E+01 0.406E+01 0.280E+01   0.574E-05 0.194E-04 0.245E-04
 -----------------------------------------------------------------------------------------------
   -.236E-04 -.878E-04 -.648E-04   0.000E+00 0.000E+00 0.000E+00   -.249E-05 -.963E-05 -.769E-05   0.158E-04 0.660E-04 0.517E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08283      5.30122      5.20744        -0.000824     -0.002269     -0.001642
      4.91717      4.69878      4.79256         0.000814      0.002238      0.001622
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000031     -0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244781 eV

  energy  without entropy=       -6.77244781  energy(sigma->0) =       -6.77244781
 d Force = 0.4765567E-06[ 0.129E-06, 0.824E-06]  d Energy =-0.4457280E-06 0.922E-06
 d Force =-0.3766487E-05[ 0.398E-02,-0.399E-02]  d Ewald  =-0.3767629E-05 0.114E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1531: real time      0.1531


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772448  see above
  kinetic energy EKIN   =         0.024241
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.31 K)
  nose potential ES     =         0.000064
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748143 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0718: real time      0.0718
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3238: real time      1.3259


--------------------------------------- Ionic step      198  -------------------------------------------




--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0750
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1155: real time      0.1155
    MIXING:  cpu time      0.1172: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      0.4147: real time      0.4148

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2847560E-05  (-0.6646419E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.30893E-04    rms(broyden)= 0.30805E-04
  rms(prec ) = 0.39584E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535742
  -Hartree energ DENC   =       -27.44126385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255486
  PAW double counting   =        23.34239908      -23.39378925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139489
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245020 eV

  energy without entropy =       -6.77245020  energy(sigma->0) =       -6.77245020


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0570: real time      0.0570
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1780: real time      0.1782

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7759978E-07  (-0.5623342E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535742
  -Hartree energ DENC   =       -27.44124564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255217
  PAW double counting   =        23.34234107      -23.39373098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141075
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245028 eV

  energy without entropy =       -6.77245028  energy(sigma->0) =       -6.77245028


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3775     alpha+bet : -0.0552

 val. band max:      -10.3057053749   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1655222298   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1401831451
 Fermi energy:       -10.2277293576

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1655      0.00000
      3       0.3781      0.00000
      4       0.9559      0.00000
      5       0.9632      0.00000
      6       1.3666      0.00000
      7       1.3690      0.00000
      8       1.3880      0.00000
      9       1.9083      0.00000
     10       2.2783      0.00000
     11       2.2831      0.00000
     12       2.7001      0.00000
     13       2.7228      0.00000
     14       2.7544      0.00000
     15       2.8541      0.00000
     16       2.8733      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.007   0.005   0.002
 -4.036  -6.870   0.015   0.010   0.004
  0.007   0.015  -0.326   0.009   0.004
  0.005   0.010   0.009  -0.333   0.002
  0.002   0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.303  -0.199  -0.083
 -0.410   0.058   0.043   0.028   0.012
 -0.303   0.043   0.032   0.021   0.009
 -0.199   0.028   0.021   0.014   0.006
 -0.083   0.012   0.009   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1431: real time      0.1431
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1114: real time      0.1114
    FORHAR:  cpu time      0.0161: real time      0.0162
    MIXING:  cpu time      0.1174: real time      0.1174
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.76883    10.01674     2.79744     3.48783     8.35543     2.29710
  Hartree     8.50784     9.89000     9.04335     0.40169     0.96226     0.26456
  E(xc)      -5.96746    -5.83269    -5.91525     0.04008     0.09601     0.02640
  Local     -16.20477   -24.53862   -19.43372    -2.45207    -5.87412    -1.61496
  n-local    -5.40423    -5.98466    -5.62915    -0.17264    -0.41356    -0.11370
  augment     0.27427     0.23077     0.25741    -0.01296    -0.03105    -0.00854
  Kinetic    20.52570    16.17519    18.84010    -1.29368    -3.09919    -0.85201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02772    -0.03353    -0.03006    -0.00176    -0.00422    -0.00115
  in kB      -0.04442    -0.05372    -0.04816    -0.00282    -0.00677    -0.00185
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.032       0.006       0.003      -0.041      -0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.459E+01 -.167E+02 -.110E+02   0.572E+01 0.208E+02 0.137E+02   -.113E+01 -.412E+01 -.271E+01   -.212E-04 -.748E-04 -.586E-04
   0.459E+01 0.167E+02 0.110E+02   -.572E+01 -.208E+02 -.137E+02   0.113E+01 0.412E+01 0.271E+01   -.162E-04 -.586E-04 -.411E-04
 -----------------------------------------------------------------------------------------------
   0.537E-04 0.186E-03 0.126E-03   0.000E+00 0.000E+00 0.000E+00   0.623E-05 0.198E-04 0.133E-04   -.374E-04 -.133E-03 -.997E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08391      5.30524      5.20103        -0.000784     -0.002281     -0.001532
      4.91609      4.69476      4.79897         0.000807      0.002354      0.001572
 -----------------------------------------------------------------------------------
    total drift:                                0.000022      0.000073      0.000039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245028 eV

  energy  without entropy=       -6.77245028  energy(sigma->0) =       -6.77245028
 d Force = 0.2857211E-06[-0.460E-06, 0.103E-05]  d Energy = 0.2472216E-05-0.219E-05
 d Force =-0.4167543E-05[ 0.398E-02,-0.399E-02]  d Ewald  =-0.4168764E-05 0.122E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1531: real time      0.1531


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772450  see above
  kinetic energy EKIN   =         0.024262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.54 K)
  nose potential ES     =         0.000043
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748145 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0721: real time      0.0724
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3287: real time      1.3305


--------------------------------------- Ionic step      199  -------------------------------------------




--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0748
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1171: real time      0.1171
    MIXING:  cpu time      0.1173: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time      0.4167: real time      0.4168

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8925319E-06  (-0.5993408E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.35056E-04    rms(broyden)= 0.34979E-04
  rms(prec ) = 0.48333E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536196
  -Hartree energ DENC   =       -27.44126553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254376
  PAW double counting   =        23.34066785      -23.39205671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138708
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244931 eV

  energy without entropy =       -6.77244931  energy(sigma->0) =       -6.77244931


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1628: real time      0.1629

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1374364E-06  (-0.1051635E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536196
  -Hartree energ DENC   =       -27.44125811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254385
  PAW double counting   =        23.34070925      -23.39209830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139454
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244945 eV

  energy without entropy =       -6.77244945  energy(sigma->0) =       -6.77244945


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3754     alpha+bet : -0.0552

 val. band max:      -10.3056972710   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1644679904   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1412292807
 Fermi energy:       -10.2277065746

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1645      0.00000
      3       0.3789      0.00000
      4       0.9557      0.00000
      5       0.9622      0.00000
      6       1.3557      0.00000
      7       1.3745      0.00000
      8       1.3963      0.00000
      9       1.9156      0.00000
     10       2.2862      0.00000
     11       2.2905      0.00000
     12       2.7050      0.00000
     13       2.7265      0.00000
     14       2.7552      0.00000
     15       2.8444      0.00000
     16       2.8758      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.007   0.005   0.002
 -4.036  -6.870   0.015   0.009   0.004
  0.007   0.015  -0.325   0.008   0.004
  0.005   0.009   0.008  -0.333   0.002
  0.002   0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.307  -0.193  -0.084
 -0.410   0.058   0.043   0.027   0.012
 -0.307   0.043   0.032   0.020   0.009
 -0.193   0.027   0.020   0.013   0.006
 -0.084   0.012   0.009   0.006   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1409: real time      0.1410
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1105: real time      0.1105
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1170: real time      0.1170
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.74457    10.34441     2.44553     3.57655     8.18842     2.25061
  Hartree     8.51069     9.92841     9.00208     0.41190     0.94303     0.25921
  E(xc)      -5.96718    -5.82894    -5.91926     0.04110     0.09410     0.02586
  Local     -16.22192   -24.77032   -19.18488    -2.51444    -5.75672    -1.58228
  n-local    -5.40542    -6.00080    -5.61182    -0.17704    -0.40530    -0.11140
  augment     0.27418     0.22956     0.25873    -0.01329    -0.03043    -0.00837
  Kinetic    20.51675    16.05426    18.96999    -1.32659    -3.03725    -0.83476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02773    -0.03368    -0.02988    -0.00181    -0.00415    -0.00113
  in kB      -0.04443    -0.05396    -0.04787    -0.00289    -0.00665    -0.00182
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.034       0.008       0.003      -0.040      -0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.464E+01 -.169E+02 -.106E+02   0.579E+01 0.211E+02 0.133E+02   -.115E+01 -.417E+01 -.262E+01   0.241E-04 0.792E-04 0.580E-04
   0.464E+01 0.169E+02 0.106E+02   -.579E+01 -.211E+02 -.133E+02   0.115E+01 0.417E+01 0.262E+01   0.206E-04 0.743E-04 0.454E-04
 -----------------------------------------------------------------------------------------------
   -.575E-04 -.205E-03 -.142E-03   0.000E+00 0.000E+00 0.000E+00   -.612E-05 -.208E-04 -.167E-04   0.447E-04 0.154E-03 0.103E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08496      5.30914      5.19453        -0.000802     -0.002441     -0.001507
      4.91504      4.69086      4.80547         0.000783      0.002368      0.001452
 -----------------------------------------------------------------------------------
    total drift:                               -0.000019     -0.000073     -0.000056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244945 eV

  energy  without entropy=       -6.77244945  energy(sigma->0) =       -6.77244945
 d Force =-0.3625906E-06[-0.117E-05, 0.444E-06]  d Energy =-0.8326953E-06 0.470E-06
 d Force =-0.4538953E-05[ 0.399E-02,-0.400E-02]  d Ewald  =-0.4540242E-05 0.129E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1546: real time      0.1546


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772449  see above
  kinetic energy EKIN   =         0.024306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.06 K)
  nose potential ES     =        -0.000005
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748144 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      0.0729: real time      0.0730
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3143: real time      1.3158


--------------------------------------- Ionic step      200  -------------------------------------------




--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1170: real time      0.1170
    MIXING:  cpu time      0.1168: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time      0.4232: real time      0.4233

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2510543E-05  (-0.6412268E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.30118E-04    rms(broyden)= 0.30019E-04
  rms(prec ) = 0.52249E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536684
  -Hartree energ DENC   =       -27.44137568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255548
  PAW double counting   =        23.33987627      -23.39126585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61129029
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244680 eV

  energy without entropy =       -6.77244680  energy(sigma->0) =       -6.77244680


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0425: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1622: real time      0.1624

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3721815E-06  (-0.4606608E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536684
  -Hartree energ DENC   =       -27.44134656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255289
  PAW double counting   =        23.33984031      -23.39122980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61131727
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244717 eV

  energy without entropy =       -6.77244717  energy(sigma->0) =       -6.77244717


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3801     alpha+bet : -0.0552

 val. band max:      -10.3056586357   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688527671   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1368058686
 Fermi energy:       -10.2276977844

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1689      0.00000
      3       0.3791      0.00000
      4       0.9535      0.00000
      5       0.9590      0.00000
      6       1.3474      0.00000
      7       1.3690      0.00000
      8       1.3943      0.00000
      9       1.9121      0.00000
     10       2.2797      0.00000
     11       2.2862      0.00000
     12       2.7050      0.00000
     13       2.7249      0.00000
     14       2.7501      0.00000
     15       2.8345      0.00000
     16       2.8708      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.007   0.005   0.002
 -4.036  -6.870   0.015   0.009   0.004
  0.007   0.015  -0.325   0.008   0.004
  0.005   0.009   0.008  -0.334   0.002
  0.002   0.004   0.004   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.311  -0.186  -0.085
 -0.410   0.058   0.044   0.026   0.012
 -0.311   0.044   0.033   0.020   0.009
 -0.186   0.026   0.020   0.012   0.005
 -0.085   0.012   0.009   0.005   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1099: real time      0.1099
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1163: 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      -1.72082    10.66557     2.10062     3.66346     8.00756     2.20034
  Hartree     8.51346     9.96607     8.96163     0.42191     0.92220     0.25342
  E(xc)      -5.96691    -5.82527    -5.92322     0.04210     0.09202     0.02528
  Local     -16.23870   -24.99741   -18.94098    -2.57554    -5.62956    -1.54694
  n-local    -5.40659    -6.01662    -5.59483    -0.18134    -0.39635    -0.10891
  augment     0.27409     0.22836     0.26002    -0.01361    -0.02976    -0.00818
  Kinetic    20.50796    15.93569    19.09728    -1.35882    -2.97016    -0.81612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02778    -0.03387    -0.02974    -0.00185    -0.00406    -0.00110
  in kB      -0.04451    -0.05426    -0.04765    -0.00297    -0.00651    -0.00176
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.043      -0.035       0.010       0.002      -0.040      -0.011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.470E+01 -.171E+02 -.103E+02   0.586E+01 0.213E+02 0.128E+02   -.116E+01 -.422E+01 -.253E+01   -.194E-04 -.839E-04 -.443E-04
   0.470E+01 0.171E+02 0.103E+02   -.586E+01 -.213E+02 -.128E+02   0.116E+01 0.422E+01 0.253E+01   -.158E-04 -.568E-04 -.474E-04
 -----------------------------------------------------------------------------------------------
   0.489E-04 0.187E-03 0.118E-03   0.000E+00 0.000E+00 0.000E+00   0.486E-05 0.199E-04 0.137E-04   -.352E-04 -.141E-03 -.917E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08598      5.31291      5.18794        -0.000789     -0.002433     -0.001374
      4.91402      4.68709      4.81206         0.000808      0.002499      0.001414
 -----------------------------------------------------------------------------------
    total drift:                                0.000019      0.000066      0.000040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244717 eV

  energy  without entropy=       -6.77244717  energy(sigma->0) =       -6.77244717
 d Force =-0.1054704E-05[-0.186E-05,-0.254E-06]  d Energy =-0.2275798E-05 0.122E-05
 d Force =-0.4879257E-05[ 0.400E-02,-0.401E-02]  d Ewald  =-0.4880616E-05 0.136E-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  =        -6.772447  see above
  kinetic energy EKIN   =         0.024373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.84 K)
  nose potential ES     =        -0.000078
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.748143 eV

  maximum distance moved by ions :      0.77E-03


 mean value of Nose-termostat <S>:    -0.030 mean value of <T> :   299.782
 mean temperature <T/S>/<1/S>  :   345.704

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0738: real time      0.0751
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
    POTLOK:  cpu time      0.1509: real time      0.1510
    EDDIAG:  cpu time      0.0142: real time      0.0142
     LOOP+:  cpu time      1.4762: real time      1.4788
    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):      334.975
                            User time (sec):      308.940
                          System time (sec):       26.035
                         Elapsed time (sec):      335.891
  
                   Maximum memory used (kb):     2020884.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     12694172
                          Major page faults:           44
                 Voluntary context switches:        17852
